From 43e37e3cd541b4e66dec1683b161e599298cb87e Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Fri, 18 Apr 2025 19:28:59 +0200 Subject: [PATCH 01/14] extra --- .../tutorial_04_molecular_dynamics.ipynb | 6130 +---------------- 1 file changed, 60 insertions(+), 6070 deletions(-) diff --git a/examples/tutorials/tutorial_04_molecular_dynamics.ipynb b/examples/tutorials/tutorial_04_molecular_dynamics.ipynb index dc1c77f67..5d10edfbb 100644 --- a/examples/tutorials/tutorial_04_molecular_dynamics.ipynb +++ b/examples/tutorials/tutorial_04_molecular_dynamics.ipynb @@ -41,7 +41,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -76,22 +76,13 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/mitx/anaconda3/envs/spkdev/lib/python3.8/site-packages/torchvision/io/image.py:13: UserWarning: Failed to load image Python extension: /home/mitx/anaconda3/envs/spkdev/lib/python3.8/site-packages/torchvision/image.so: undefined symbol: _ZN3c106detail19maybe_wrap_dim_slowEllb\n", - " warn(f\"Failed to load image Python extension: {e}\")\n" - ] - } - ], + "outputs": [], "source": [ "import schnetpack as spk\n", "\n", @@ -162,22 +153,13 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/mitx/anaconda3/envs/spkdev/lib/python3.8/site-packages/torch/nn/modules/lazy.py:178: UserWarning: Lazy modules are a new feature under heavy development so changes to the API or functionality can happen at any moment.\n", - " warnings.warn('Lazy modules are a new feature under heavy development '\n" - ] - } - ], + "outputs": [], "source": [ "from schnetpack.md import System\n", "from ase.io import read\n", @@ -210,7 +192,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -268,7 +250,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -319,7 +301,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -365,25 +347,13 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" - }, - "scrolled": true - }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:schnetpack.md.calculators.schnetpack_calculator:Loading model from /home/mitx/Projects/schnetpack_v2/schnetpack/tests/testdata/md_ethanol.model\n", - "INFO:schnetpack.md.calculators.schnetpack_calculator:Deactivating inference mode for simulation...\n", - "INFO:schnetpack.md.calculators.schnetpack_calculator:Found `AddOffsets` postprocessing module...\n", - "INFO:schnetpack.md.calculators.schnetpack_calculator:Constant offset of -10799.55122728765 per atom will be removed...\n" - ] } - ], + }, + "outputs": [], "source": [ "from schnetpack.md.calculators import SchNetPackCalculator\n", "from schnetpack import properties\n", @@ -416,7 +386,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -442,7 +412,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -482,22 +452,13 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" - }, - "scrolled": true - }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 100/100 [00:00<00:00, 122.97it/s]\n" - ] } - ], + }, + "outputs": [], "source": [ "n_steps = 100\n", "\n", @@ -517,21 +478,13 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 100/100 [00:01<00:00, 83.10it/s]\n" - ] - } - ], + "outputs": [], "source": [ "md_simulator.simulate(n_steps)" ] @@ -549,21 +502,13 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Total number of steps: 200\n" - ] - } - ], + "outputs": [], "source": [ "print(\"Total number of steps:\", md_simulator.step)" ] @@ -636,7 +581,7 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -671,7 +616,7 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -707,7 +652,7 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -762,7 +707,7 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -804,7 +749,7 @@ }, { "cell_type": "code", - "execution_count": 17, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -853,7 +798,7 @@ }, { "cell_type": "code", - "execution_count": 18, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -883,22 +828,13 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" - }, - "scrolled": false - }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 20000/20000 [03:15<00:00, 102.34it/s]\n" - ] } - ], + }, + "outputs": [], "source": [ "n_steps = 20000\n", "\n", @@ -935,21 +871,13 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:schnetpack.md.data.hdf5_data:Loaded properties _atomic_numbers, masses, energy_system, _positions, velocities, _cell and energy from mdtut/simulation.hdf5\n" - ] - } - ], + "outputs": [], "source": [ "from schnetpack.md.data import HDF5Loader\n", "\n", @@ -970,27 +898,13 @@ }, { "cell_type": "code", - "execution_count": 21, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "_atomic_numbers\n", - "masses\n", - "energy_system\n", - "_positions\n", - "velocities\n", - "_cell\n", - "energy\n" - ] - } - ], + "outputs": [], "source": [ "for prop in data.properties:\n", " print(prop)" @@ -1031,998 +945,13 @@ }, { "cell_type": "code", - "execution_count": 22, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Shape: (20000,)\n" - ] - }, - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - 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" button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "%matplotlib notebook\n", "import numpy as np\n", @@ -2082,991 +1011,13 @@ }, { "cell_type": "code", - "execution_count": 23, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof MozWebSocket !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert(\n", - " 'Your browser does not have WebSocket support. ' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.'\n", - " );\n", - " }\n", - "};\n", - "\n", - "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = this.ws.binaryType !== undefined;\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById('mpl-warnings');\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent =\n", - " 'This browser does not support binary websocket messages. ' +\n", - " 'Performance may be slow.';\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = document.createElement('div');\n", - " this.root.setAttribute('style', 'display: inline-block');\n", - " this._root_extra_style(this.root);\n", - "\n", - " parent_element.appendChild(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message('supports_binary', { value: fig.supports_binary });\n", - " fig.send_message('send_image_mode', {});\n", - " if (fig.ratio !== 1) {\n", - " fig.send_message('set_device_pixel_ratio', {\n", - " device_pixel_ratio: fig.ratio,\n", - " });\n", - " }\n", - " fig.send_message('refresh', {});\n", - " };\n", - "\n", - " this.imageObj.onload = function () {\n", - " if (fig.image_mode === 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function () {\n", - " fig.ws.close();\n", - " };\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "};\n", - "\n", - "mpl.figure.prototype._init_header = function () {\n", - " var titlebar = document.createElement('div');\n", - " titlebar.classList =\n", - " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", - " var titletext = document.createElement('div');\n", - " titletext.classList = 'ui-dialog-title';\n", - " titletext.setAttribute(\n", - " 'style',\n", - " 'width: 100%; text-align: center; padding: 3px;'\n", - " );\n", - " titlebar.appendChild(titletext);\n", - " this.root.appendChild(titlebar);\n", - " this.header = titletext;\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._init_canvas = function () {\n", - " var fig = this;\n", - "\n", - " var canvas_div = (this.canvas_div = document.createElement('div'));\n", - " canvas_div.setAttribute(\n", - " 'style',\n", - " 'border: 1px solid #ddd;' +\n", - " 'box-sizing: content-box;' +\n", - " 'clear: both;' +\n", - " 'min-height: 1px;' +\n", - " 'min-width: 1px;' +\n", - " 'outline: 0;' +\n", - " 'overflow: hidden;' +\n", - " 'position: relative;' +\n", - " 'resize: both;'\n", - " );\n", - "\n", - " function on_keyboard_event_closure(name) {\n", - " return function (event) {\n", - " return fig.key_event(event, name);\n", - " };\n", - " }\n", - "\n", - " canvas_div.addEventListener(\n", - " 'keydown',\n", - " on_keyboard_event_closure('key_press')\n", - " );\n", - " canvas_div.addEventListener(\n", - " 'keyup',\n", - " on_keyboard_event_closure('key_release')\n", - " );\n", - "\n", - " this._canvas_extra_style(canvas_div);\n", - " this.root.appendChild(canvas_div);\n", - "\n", - " var canvas = (this.canvas = document.createElement('canvas'));\n", - " canvas.classList.add('mpl-canvas');\n", - " canvas.setAttribute('style', 'box-sizing: content-box;');\n", - "\n", - " this.context = canvas.getContext('2d');\n", - "\n", - " var backingStore =\n", - " this.context.backingStorePixelRatio ||\n", - " this.context.webkitBackingStorePixelRatio ||\n", - " this.context.mozBackingStorePixelRatio ||\n", - " this.context.msBackingStorePixelRatio ||\n", - " this.context.oBackingStorePixelRatio ||\n", - " this.context.backingStorePixelRatio ||\n", - " 1;\n", - "\n", - " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", - " 'canvas'\n", - " ));\n", - " rubberband_canvas.setAttribute(\n", - " 'style',\n", - " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", - " );\n", - "\n", - " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", - " if (this.ResizeObserver === undefined) {\n", - " if (window.ResizeObserver !== undefined) {\n", - " this.ResizeObserver = window.ResizeObserver;\n", - " } else {\n", - " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", - " this.ResizeObserver = obs.ResizeObserver;\n", - " }\n", - " }\n", - "\n", - " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", - " var nentries = entries.length;\n", - " for (var i = 0; i < nentries; i++) {\n", - " var entry = entries[i];\n", - " var width, height;\n", - " if (entry.contentBoxSize) {\n", - " if (entry.contentBoxSize instanceof Array) {\n", - " // Chrome 84 implements new version of spec.\n", - " width = entry.contentBoxSize[0].inlineSize;\n", - " height = entry.contentBoxSize[0].blockSize;\n", - " } else {\n", - " // Firefox implements old version of spec.\n", - " width = entry.contentBoxSize.inlineSize;\n", - " height = entry.contentBoxSize.blockSize;\n", - " }\n", - " } else {\n", - " // Chrome <84 implements even older version of spec.\n", - " width = entry.contentRect.width;\n", - " height = entry.contentRect.height;\n", - " }\n", - "\n", - " // Keep the size of the canvas and rubber band canvas in sync with\n", - " // the canvas container.\n", - " if (entry.devicePixelContentBoxSize) {\n", - " // Chrome 84 implements new version of spec.\n", - " canvas.setAttribute(\n", - " 'width',\n", - " entry.devicePixelContentBoxSize[0].inlineSize\n", - " );\n", - " canvas.setAttribute(\n", - " 'height',\n", - " entry.devicePixelContentBoxSize[0].blockSize\n", - " );\n", - " } else {\n", - " canvas.setAttribute('width', width * fig.ratio);\n", - " canvas.setAttribute('height', height * fig.ratio);\n", - " }\n", - " canvas.setAttribute(\n", - " 'style',\n", - " 'width: ' + width + 'px; height: ' + height + 'px;'\n", - " );\n", - "\n", - " rubberband_canvas.setAttribute('width', width);\n", - " rubberband_canvas.setAttribute('height', height);\n", - "\n", - " // And update the size in Python. We ignore the initial 0/0 size\n", - " // that occurs as the element is placed into the DOM, which should\n", - " // otherwise not happen due to the minimum size styling.\n", - " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", - " fig.request_resize(width, height);\n", - " }\n", - " }\n", - " });\n", - " this.resizeObserverInstance.observe(canvas_div);\n", - "\n", - " function on_mouse_event_closure(name) {\n", - " return function (event) {\n", - " return fig.mouse_event(event, name);\n", - " };\n", - " }\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mousedown',\n", - " on_mouse_event_closure('button_press')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseup',\n", - " on_mouse_event_closure('button_release')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'dblclick',\n", - " on_mouse_event_closure('dblclick')\n", - " );\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband_canvas.addEventListener(\n", - " 'mousemove',\n", - " on_mouse_event_closure('motion_notify')\n", - " );\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseenter',\n", - " on_mouse_event_closure('figure_enter')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseleave',\n", - " on_mouse_event_closure('figure_leave')\n", - " );\n", - "\n", - " canvas_div.addEventListener('wheel', function (event) {\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " on_mouse_event_closure('scroll')(event);\n", - " });\n", - "\n", - " canvas_div.appendChild(canvas);\n", - " canvas_div.appendChild(rubberband_canvas);\n", - "\n", - " this.rubberband_context = rubberband_canvas.getContext('2d');\n", - " this.rubberband_context.strokeStyle = '#000000';\n", - "\n", - " this._resize_canvas = function (width, height, forward) {\n", - " if (forward) {\n", - " canvas_div.style.width = width + 'px';\n", - " canvas_div.style.height = height + 'px';\n", - " }\n", - " };\n", - "\n", - " // Disable right mouse context menu.\n", - " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", - " event.preventDefault();\n", - " return false;\n", - " });\n", - "\n", - " function set_focus() {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'mpl-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " continue;\n", - " }\n", - "\n", - " var button = (fig.buttons[name] = document.createElement('button'));\n", - " button.classList = 'mpl-widget';\n", - " button.setAttribute('role', 'button');\n", - " button.setAttribute('aria-disabled', 'false');\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "import numpy as np\n", "\n", @@ -3116,21 +1067,13 @@ }, { "cell_type": "code", - "execution_count": 24, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:schnetpack.md.data.hdf5_data:Loaded properties _atomic_numbers, masses, energy_system, _positions, velocities, _cell and energy from mdtut/simulation.hdf5\n" - ] - } - ], + "outputs": [], "source": [ "equilibrated_data = HDF5Loader(log_file, skip_initial=10000)" ] @@ -3148,991 +1091,13 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof MozWebSocket !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert(\n", - " 'Your browser does not have WebSocket support. ' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.'\n", - " );\n", - " }\n", - "};\n", - "\n", - "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = this.ws.binaryType !== undefined;\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById('mpl-warnings');\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent =\n", - " 'This browser does not support binary websocket messages. ' +\n", - " 'Performance may be slow.';\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = document.createElement('div');\n", - " this.root.setAttribute('style', 'display: inline-block');\n", - " this._root_extra_style(this.root);\n", - "\n", - " parent_element.appendChild(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message('supports_binary', { value: fig.supports_binary });\n", - " fig.send_message('send_image_mode', {});\n", - " if (fig.ratio !== 1) {\n", - " fig.send_message('set_device_pixel_ratio', {\n", - " device_pixel_ratio: fig.ratio,\n", - " });\n", - " }\n", - " fig.send_message('refresh', {});\n", - " };\n", - "\n", - " this.imageObj.onload = function () {\n", - " if (fig.image_mode === 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function () {\n", - " fig.ws.close();\n", - " };\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "};\n", - "\n", - "mpl.figure.prototype._init_header = function () {\n", - " var titlebar = document.createElement('div');\n", - " titlebar.classList =\n", - " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", - " var titletext = document.createElement('div');\n", - " titletext.classList = 'ui-dialog-title';\n", - " titletext.setAttribute(\n", - " 'style',\n", - " 'width: 100%; text-align: center; padding: 3px;'\n", - " );\n", - " titlebar.appendChild(titletext);\n", - " this.root.appendChild(titlebar);\n", - " this.header = titletext;\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._init_canvas = function () {\n", - " var fig = this;\n", - "\n", - " var canvas_div = (this.canvas_div = document.createElement('div'));\n", - " canvas_div.setAttribute(\n", - " 'style',\n", - " 'border: 1px solid #ddd;' +\n", - " 'box-sizing: content-box;' +\n", - " 'clear: both;' +\n", - " 'min-height: 1px;' +\n", - " 'min-width: 1px;' +\n", - " 'outline: 0;' +\n", - " 'overflow: hidden;' +\n", - " 'position: relative;' +\n", - " 'resize: both;'\n", - " );\n", - "\n", - " function on_keyboard_event_closure(name) {\n", - " return function (event) {\n", - " return fig.key_event(event, name);\n", - " };\n", - " }\n", - "\n", - " canvas_div.addEventListener(\n", - " 'keydown',\n", - " on_keyboard_event_closure('key_press')\n", - " );\n", - " canvas_div.addEventListener(\n", - " 'keyup',\n", - " on_keyboard_event_closure('key_release')\n", - " );\n", - "\n", - " this._canvas_extra_style(canvas_div);\n", - " this.root.appendChild(canvas_div);\n", - "\n", - " var canvas = (this.canvas = document.createElement('canvas'));\n", - " canvas.classList.add('mpl-canvas');\n", - " canvas.setAttribute('style', 'box-sizing: content-box;');\n", - "\n", - " this.context = canvas.getContext('2d');\n", - "\n", - " var backingStore =\n", - " this.context.backingStorePixelRatio ||\n", - " this.context.webkitBackingStorePixelRatio ||\n", - " this.context.mozBackingStorePixelRatio ||\n", - " this.context.msBackingStorePixelRatio ||\n", - " this.context.oBackingStorePixelRatio ||\n", - " this.context.backingStorePixelRatio ||\n", - " 1;\n", - "\n", - " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", - " 'canvas'\n", - " ));\n", - " rubberband_canvas.setAttribute(\n", - " 'style',\n", - " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", - " );\n", - "\n", - " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", - " if (this.ResizeObserver === undefined) {\n", - " if (window.ResizeObserver !== undefined) {\n", - " this.ResizeObserver = window.ResizeObserver;\n", - " } else {\n", - " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", - " this.ResizeObserver = obs.ResizeObserver;\n", - " }\n", - " }\n", - "\n", - " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", - " var nentries = entries.length;\n", - " for (var i = 0; i < nentries; i++) {\n", - " var entry = entries[i];\n", - " var width, height;\n", - " if (entry.contentBoxSize) {\n", - " if (entry.contentBoxSize instanceof Array) {\n", - " // Chrome 84 implements new version of spec.\n", - " width = entry.contentBoxSize[0].inlineSize;\n", - " height = entry.contentBoxSize[0].blockSize;\n", - " } else {\n", - " // Firefox implements old version of spec.\n", - " width = entry.contentBoxSize.inlineSize;\n", - " height = entry.contentBoxSize.blockSize;\n", - " }\n", - " } else {\n", - " // Chrome <84 implements even older version of spec.\n", - " width = entry.contentRect.width;\n", - " height = entry.contentRect.height;\n", - " }\n", - "\n", - " // Keep the size of the canvas and rubber band canvas in sync with\n", - " // the canvas container.\n", - " if (entry.devicePixelContentBoxSize) {\n", - " // Chrome 84 implements new version of spec.\n", - " canvas.setAttribute(\n", - " 'width',\n", - " entry.devicePixelContentBoxSize[0].inlineSize\n", - " );\n", - " canvas.setAttribute(\n", - " 'height',\n", - " entry.devicePixelContentBoxSize[0].blockSize\n", - " );\n", - " } else {\n", - " canvas.setAttribute('width', width * fig.ratio);\n", - " canvas.setAttribute('height', height * fig.ratio);\n", - " }\n", - " canvas.setAttribute(\n", - " 'style',\n", - " 'width: ' + width + 'px; height: ' + height + 'px;'\n", - " );\n", - "\n", - " rubberband_canvas.setAttribute('width', width);\n", - " rubberband_canvas.setAttribute('height', height);\n", - "\n", - " // And update the size in Python. We ignore the initial 0/0 size\n", - " // that occurs as the element is placed into the DOM, which should\n", - " // otherwise not happen due to the minimum size styling.\n", - " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", - " fig.request_resize(width, height);\n", - " }\n", - " }\n", - " });\n", - " this.resizeObserverInstance.observe(canvas_div);\n", - "\n", - " function on_mouse_event_closure(name) {\n", - " return function (event) {\n", - " return fig.mouse_event(event, name);\n", - " };\n", - " }\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mousedown',\n", - " on_mouse_event_closure('button_press')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseup',\n", - " on_mouse_event_closure('button_release')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'dblclick',\n", - " on_mouse_event_closure('dblclick')\n", - " );\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband_canvas.addEventListener(\n", - " 'mousemove',\n", - " on_mouse_event_closure('motion_notify')\n", - " );\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseenter',\n", - " on_mouse_event_closure('figure_enter')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseleave',\n", - " on_mouse_event_closure('figure_leave')\n", - " );\n", - "\n", - " canvas_div.addEventListener('wheel', function (event) {\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " on_mouse_event_closure('scroll')(event);\n", - " });\n", - "\n", - " canvas_div.appendChild(canvas);\n", - " canvas_div.appendChild(rubberband_canvas);\n", - "\n", - " this.rubberband_context = rubberband_canvas.getContext('2d');\n", - " this.rubberband_context.strokeStyle = '#000000';\n", - "\n", - " this._resize_canvas = function (width, height, forward) {\n", - " if (forward) {\n", - " canvas_div.style.width = width + 'px';\n", - " canvas_div.style.height = height + 'px';\n", - " }\n", - " };\n", - "\n", - " // Disable right mouse context menu.\n", - " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", - " event.preventDefault();\n", - " return false;\n", - " });\n", - "\n", - " function set_focus() {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'mpl-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " continue;\n", - " }\n", - "\n", - " var button = (fig.buttons[name] = document.createElement('button'));\n", - " button.classList = 'mpl-widget';\n", - " button.setAttribute('role', 'button');\n", - " button.setAttribute('aria-disabled', 'false');\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "plot_temperature(equilibrated_data)" ] @@ -4169,22 +1134,13 @@ }, { "cell_type": "code", - "execution_count": 26, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:schnetpack.md.data.hdf5_data:Extracting structures...\n", - "100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 20000/20000 [00:02<00:00, 8499.63it/s]\n" - ] - } - ], + "outputs": [], "source": [ "from ase.io import write\n", "\n", @@ -4216,22 +1172,13 @@ }, { "cell_type": "code", - "execution_count": 27, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:root:Spectral resolutions: 4.072 [cm^-1]\n", - "INFO:root:Spectral range: 33356.410 [cm^-1]\n" - ] - } - ], + "outputs": [], "source": [ "from schnetpack.md.data import PowerSpectrum\n", "\n", @@ -4257,991 +1204,13 @@ }, { "cell_type": "code", - "execution_count": 28, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof MozWebSocket !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert(\n", - " 'Your browser does not have WebSocket support. ' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.'\n", - " );\n", - " }\n", - "};\n", - "\n", - "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = this.ws.binaryType !== undefined;\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById('mpl-warnings');\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent =\n", - " 'This browser does not support binary websocket messages. ' +\n", - " 'Performance may be slow.';\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = document.createElement('div');\n", - " this.root.setAttribute('style', 'display: inline-block');\n", - " this._root_extra_style(this.root);\n", - "\n", - " parent_element.appendChild(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message('supports_binary', { value: fig.supports_binary });\n", - " fig.send_message('send_image_mode', {});\n", - " if (fig.ratio !== 1) {\n", - " fig.send_message('set_device_pixel_ratio', {\n", - " device_pixel_ratio: fig.ratio,\n", - " });\n", - " }\n", - " fig.send_message('refresh', {});\n", - " };\n", - "\n", - " this.imageObj.onload = function () {\n", - " if (fig.image_mode === 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function () {\n", - " fig.ws.close();\n", - " };\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "};\n", - "\n", - "mpl.figure.prototype._init_header = function () {\n", - " var titlebar = document.createElement('div');\n", - " titlebar.classList =\n", - " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", - " var titletext = document.createElement('div');\n", - " titletext.classList = 'ui-dialog-title';\n", - " titletext.setAttribute(\n", - " 'style',\n", - " 'width: 100%; text-align: center; padding: 3px;'\n", - " );\n", - " titlebar.appendChild(titletext);\n", - " this.root.appendChild(titlebar);\n", - " this.header = titletext;\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._init_canvas = function () {\n", - " var fig = this;\n", - "\n", - " var canvas_div = (this.canvas_div = document.createElement('div'));\n", - " canvas_div.setAttribute(\n", - " 'style',\n", - " 'border: 1px solid #ddd;' +\n", - " 'box-sizing: content-box;' +\n", - " 'clear: both;' +\n", - " 'min-height: 1px;' +\n", - " 'min-width: 1px;' +\n", - " 'outline: 0;' +\n", - " 'overflow: hidden;' +\n", - " 'position: relative;' +\n", - " 'resize: both;'\n", - " );\n", - "\n", - " function on_keyboard_event_closure(name) {\n", - " return function (event) {\n", - " return fig.key_event(event, name);\n", - " };\n", - " }\n", - "\n", - " canvas_div.addEventListener(\n", - " 'keydown',\n", - " on_keyboard_event_closure('key_press')\n", - " );\n", - " canvas_div.addEventListener(\n", - " 'keyup',\n", - " on_keyboard_event_closure('key_release')\n", - " );\n", - "\n", - " this._canvas_extra_style(canvas_div);\n", - " this.root.appendChild(canvas_div);\n", - "\n", - " var canvas = (this.canvas = document.createElement('canvas'));\n", - " canvas.classList.add('mpl-canvas');\n", - " canvas.setAttribute('style', 'box-sizing: content-box;');\n", - "\n", - " this.context = canvas.getContext('2d');\n", - "\n", - " var backingStore =\n", - " this.context.backingStorePixelRatio ||\n", - " this.context.webkitBackingStorePixelRatio ||\n", - " this.context.mozBackingStorePixelRatio ||\n", - " this.context.msBackingStorePixelRatio ||\n", - " this.context.oBackingStorePixelRatio ||\n", - " this.context.backingStorePixelRatio ||\n", - " 1;\n", - "\n", - " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", - " 'canvas'\n", - " ));\n", - " rubberband_canvas.setAttribute(\n", - " 'style',\n", - " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", - " );\n", - "\n", - " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", - " if (this.ResizeObserver === undefined) {\n", - " if (window.ResizeObserver !== undefined) {\n", - " this.ResizeObserver = window.ResizeObserver;\n", - " } else {\n", - " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", - " this.ResizeObserver = obs.ResizeObserver;\n", - " }\n", - " }\n", - "\n", - " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", - " var nentries = entries.length;\n", - " for (var i = 0; i < nentries; i++) {\n", - " var entry = entries[i];\n", - " var width, height;\n", - " if (entry.contentBoxSize) {\n", - " if (entry.contentBoxSize instanceof Array) {\n", - " // Chrome 84 implements new version of spec.\n", - " width = entry.contentBoxSize[0].inlineSize;\n", - " height = entry.contentBoxSize[0].blockSize;\n", - " } else {\n", - " // Firefox implements old version of spec.\n", - " width = entry.contentBoxSize.inlineSize;\n", - " height = entry.contentBoxSize.blockSize;\n", - " }\n", - " } else {\n", - " // Chrome <84 implements even older version of spec.\n", - " width = entry.contentRect.width;\n", - " height = entry.contentRect.height;\n", - " }\n", - "\n", - " // Keep the size of the canvas and rubber band canvas in sync with\n", - " // the canvas container.\n", - " if (entry.devicePixelContentBoxSize) {\n", - " // Chrome 84 implements new version of spec.\n", - " canvas.setAttribute(\n", - " 'width',\n", - " entry.devicePixelContentBoxSize[0].inlineSize\n", - " );\n", - " canvas.setAttribute(\n", - " 'height',\n", - " entry.devicePixelContentBoxSize[0].blockSize\n", - " );\n", - " } else {\n", - " canvas.setAttribute('width', width * fig.ratio);\n", - " canvas.setAttribute('height', height * fig.ratio);\n", - " }\n", - " canvas.setAttribute(\n", - " 'style',\n", - " 'width: ' + width + 'px; height: ' + height + 'px;'\n", - " );\n", - "\n", - " rubberband_canvas.setAttribute('width', width);\n", - " rubberband_canvas.setAttribute('height', height);\n", - "\n", - " // And update the size in Python. We ignore the initial 0/0 size\n", - " // that occurs as the element is placed into the DOM, which should\n", - " // otherwise not happen due to the minimum size styling.\n", - " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", - " fig.request_resize(width, height);\n", - " }\n", - " }\n", - " });\n", - " this.resizeObserverInstance.observe(canvas_div);\n", - "\n", - " function on_mouse_event_closure(name) {\n", - " return function (event) {\n", - " return fig.mouse_event(event, name);\n", - " };\n", - " }\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mousedown',\n", - " on_mouse_event_closure('button_press')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseup',\n", - " on_mouse_event_closure('button_release')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'dblclick',\n", - " on_mouse_event_closure('dblclick')\n", - " );\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband_canvas.addEventListener(\n", - " 'mousemove',\n", - " on_mouse_event_closure('motion_notify')\n", - " );\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseenter',\n", - " on_mouse_event_closure('figure_enter')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseleave',\n", - " on_mouse_event_closure('figure_leave')\n", - " );\n", - "\n", - " canvas_div.addEventListener('wheel', function (event) {\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " on_mouse_event_closure('scroll')(event);\n", - " });\n", - "\n", - " canvas_div.appendChild(canvas);\n", - " canvas_div.appendChild(rubberband_canvas);\n", - "\n", - " this.rubberband_context = rubberband_canvas.getContext('2d');\n", - " this.rubberband_context.strokeStyle = '#000000';\n", - "\n", - " this._resize_canvas = function (width, height, forward) {\n", - " if (forward) {\n", - " canvas_div.style.width = width + 'px';\n", - " canvas_div.style.height = height + 'px';\n", - " }\n", - " };\n", - "\n", - " // Disable right mouse context menu.\n", - " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", - " event.preventDefault();\n", - " return false;\n", - " });\n", - "\n", - " function set_focus() {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'mpl-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " continue;\n", - " }\n", - "\n", - " var button = (fig.buttons[name] = document.createElement('button'));\n", - " button.classList = 'mpl-widget';\n", - " button.setAttribute('role', 'button');\n", - " button.setAttribute('aria-disabled', 'false');\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "# Get frequencies and intensities\n", "frequencies, intensities = spectrum.get_spectrum()\n", @@ -5295,7 +1264,7 @@ }, { "cell_type": "code", - "execution_count": 29, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5323,7 +1292,7 @@ }, { "cell_type": "code", - "execution_count": 30, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5368,7 +1337,7 @@ }, { "cell_type": "code", - "execution_count": 31, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5403,7 +1372,7 @@ }, { "cell_type": "code", - "execution_count": 32, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5441,7 +1410,7 @@ }, { "cell_type": "code", - "execution_count": 33, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5468,7 +1437,7 @@ }, { "cell_type": "code", - "execution_count": 34, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5522,7 +1491,7 @@ }, { "cell_type": "code", - "execution_count": 35, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5553,21 +1522,13 @@ }, { "cell_type": "code", - "execution_count": 36, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 50000/50000 [16:02<00:00, 51.96it/s]\n" - ] - } - ], + "outputs": [], "source": [ "n_steps = 50000\n", "\n", @@ -5591,998 +1552,13 @@ }, { "cell_type": "code", - "execution_count": 37, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:schnetpack.md.data.hdf5_data:Loaded properties _atomic_numbers, masses, energy_system, _positions, velocities, _cell and energy from mdtut/rpmd_simulation.hdf5\n" - ] - }, - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof MozWebSocket !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert(\n", - " 'Your browser does not have WebSocket support. ' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.'\n", - " );\n", - " }\n", - "};\n", - "\n", - "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = this.ws.binaryType !== undefined;\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById('mpl-warnings');\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent =\n", - " 'This browser does not support binary websocket messages. ' +\n", - " 'Performance may be slow.';\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = document.createElement('div');\n", - " this.root.setAttribute('style', 'display: inline-block');\n", - " this._root_extra_style(this.root);\n", - "\n", - " parent_element.appendChild(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message('supports_binary', { value: fig.supports_binary });\n", - " fig.send_message('send_image_mode', {});\n", - " if (fig.ratio !== 1) {\n", - " fig.send_message('set_device_pixel_ratio', {\n", - " device_pixel_ratio: fig.ratio,\n", - " });\n", - " }\n", - " fig.send_message('refresh', {});\n", - " };\n", - "\n", - " this.imageObj.onload = function () {\n", - " if (fig.image_mode === 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function () {\n", - " fig.ws.close();\n", - " };\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "};\n", - "\n", - "mpl.figure.prototype._init_header = function () {\n", - " var titlebar = document.createElement('div');\n", - " titlebar.classList =\n", - " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", - " var titletext = document.createElement('div');\n", - " titletext.classList = 'ui-dialog-title';\n", - " titletext.setAttribute(\n", - " 'style',\n", - " 'width: 100%; text-align: center; padding: 3px;'\n", - " );\n", - " titlebar.appendChild(titletext);\n", - " this.root.appendChild(titlebar);\n", - " this.header = titletext;\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._init_canvas = function () {\n", - " var fig = this;\n", - "\n", - " var canvas_div = (this.canvas_div = document.createElement('div'));\n", - " canvas_div.setAttribute(\n", - " 'style',\n", - " 'border: 1px solid #ddd;' +\n", - " 'box-sizing: content-box;' +\n", - " 'clear: both;' +\n", - " 'min-height: 1px;' +\n", - " 'min-width: 1px;' +\n", - " 'outline: 0;' +\n", - " 'overflow: hidden;' +\n", - " 'position: relative;' +\n", - " 'resize: both;'\n", - " );\n", - "\n", - " function on_keyboard_event_closure(name) {\n", - " return function (event) {\n", - " return fig.key_event(event, name);\n", - " };\n", - " }\n", - "\n", - " canvas_div.addEventListener(\n", - " 'keydown',\n", - " on_keyboard_event_closure('key_press')\n", - " );\n", - " canvas_div.addEventListener(\n", - " 'keyup',\n", - " on_keyboard_event_closure('key_release')\n", - " );\n", - "\n", - " this._canvas_extra_style(canvas_div);\n", - " this.root.appendChild(canvas_div);\n", - "\n", - " var canvas = (this.canvas = document.createElement('canvas'));\n", - " canvas.classList.add('mpl-canvas');\n", - " canvas.setAttribute('style', 'box-sizing: content-box;');\n", - "\n", - " this.context = canvas.getContext('2d');\n", - "\n", - " var backingStore =\n", - " this.context.backingStorePixelRatio ||\n", - " this.context.webkitBackingStorePixelRatio ||\n", - " this.context.mozBackingStorePixelRatio ||\n", - " this.context.msBackingStorePixelRatio ||\n", - " this.context.oBackingStorePixelRatio ||\n", - " this.context.backingStorePixelRatio ||\n", - " 1;\n", - "\n", - " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", - " 'canvas'\n", - " ));\n", - " rubberband_canvas.setAttribute(\n", - " 'style',\n", - " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", - " );\n", - "\n", - " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", - " if (this.ResizeObserver === undefined) {\n", - " if (window.ResizeObserver !== undefined) {\n", - " this.ResizeObserver = window.ResizeObserver;\n", - " } else {\n", - " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", - " this.ResizeObserver = obs.ResizeObserver;\n", - " }\n", - " }\n", - "\n", - " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", - " var nentries = entries.length;\n", - " for (var i = 0; i < nentries; i++) {\n", - " var entry = entries[i];\n", - " var width, height;\n", - " if (entry.contentBoxSize) {\n", - " if (entry.contentBoxSize instanceof Array) {\n", - " // Chrome 84 implements new version of spec.\n", - " width = entry.contentBoxSize[0].inlineSize;\n", - " height = entry.contentBoxSize[0].blockSize;\n", - " } else {\n", - " // Firefox implements old version of spec.\n", - " width = entry.contentBoxSize.inlineSize;\n", - " height = entry.contentBoxSize.blockSize;\n", - " }\n", - " } else {\n", - " // Chrome <84 implements even older version of spec.\n", - " width = entry.contentRect.width;\n", - " height = entry.contentRect.height;\n", - " }\n", - "\n", - " // Keep the size of the canvas and rubber band canvas in sync with\n", - " // the canvas container.\n", - " if (entry.devicePixelContentBoxSize) {\n", - " // Chrome 84 implements new version of spec.\n", - " canvas.setAttribute(\n", - " 'width',\n", - " entry.devicePixelContentBoxSize[0].inlineSize\n", - " );\n", - " canvas.setAttribute(\n", - " 'height',\n", - " entry.devicePixelContentBoxSize[0].blockSize\n", - " );\n", - " } else {\n", - " canvas.setAttribute('width', width * fig.ratio);\n", - " canvas.setAttribute('height', height * fig.ratio);\n", - " }\n", - " canvas.setAttribute(\n", - " 'style',\n", - " 'width: ' + width + 'px; height: ' + height + 'px;'\n", - " );\n", - "\n", - " rubberband_canvas.setAttribute('width', width);\n", - " rubberband_canvas.setAttribute('height', height);\n", - "\n", - " // And update the size in Python. We ignore the initial 0/0 size\n", - " // that occurs as the element is placed into the DOM, which should\n", - " // otherwise not happen due to the minimum size styling.\n", - " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", - " fig.request_resize(width, height);\n", - " }\n", - " }\n", - " });\n", - " this.resizeObserverInstance.observe(canvas_div);\n", - "\n", - " function on_mouse_event_closure(name) {\n", - " return function (event) {\n", - " return fig.mouse_event(event, name);\n", - " };\n", - " }\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mousedown',\n", - " on_mouse_event_closure('button_press')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseup',\n", - " on_mouse_event_closure('button_release')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'dblclick',\n", - " on_mouse_event_closure('dblclick')\n", - " );\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband_canvas.addEventListener(\n", - " 'mousemove',\n", - " on_mouse_event_closure('motion_notify')\n", - " );\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseenter',\n", - " on_mouse_event_closure('figure_enter')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseleave',\n", - " on_mouse_event_closure('figure_leave')\n", - " );\n", - "\n", - " canvas_div.addEventListener('wheel', function (event) {\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " on_mouse_event_closure('scroll')(event);\n", - " });\n", - "\n", - " canvas_div.appendChild(canvas);\n", - " canvas_div.appendChild(rubberband_canvas);\n", - "\n", - " this.rubberband_context = rubberband_canvas.getContext('2d');\n", - " this.rubberband_context.strokeStyle = '#000000';\n", - "\n", - " this._resize_canvas = function (width, height, forward) {\n", - " if (forward) {\n", - " canvas_div.style.width = width + 'px';\n", - " canvas_div.style.height = height + 'px';\n", - " }\n", - " };\n", - "\n", - " // Disable right mouse context menu.\n", - " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", - " event.preventDefault();\n", - " return false;\n", - " });\n", - "\n", - " function set_focus() {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'mpl-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " continue;\n", - " }\n", - "\n", - " var button = (fig.buttons[name] = document.createElement('button'));\n", - " button.classList = 'mpl-widget';\n", - " button.setAttribute('role', 'button');\n", - " button.setAttribute('aria-disabled', 'false');\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "rpmd_data = HDF5Loader(rpmd_log_file, skip_initial=25000)\n", "plot_temperature(rpmd_data)" @@ -6601,999 +1577,13 @@ }, { "cell_type": "code", - "execution_count": 38, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:root:Spectral resolutions: 4.072 [cm^-1]\n", - "INFO:root:Spectral range: 83391.024 [cm^-1]\n" - ] - }, - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof MozWebSocket !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert(\n", - " 'Your browser does not have WebSocket support. ' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.'\n", - " );\n", - " }\n", - "};\n", - "\n", - "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = this.ws.binaryType !== undefined;\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById('mpl-warnings');\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent =\n", - " 'This browser does not support binary websocket messages. ' +\n", - " 'Performance may be slow.';\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = document.createElement('div');\n", - " this.root.setAttribute('style', 'display: inline-block');\n", - " this._root_extra_style(this.root);\n", - "\n", - " parent_element.appendChild(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message('supports_binary', { value: fig.supports_binary });\n", - " fig.send_message('send_image_mode', {});\n", - " if (fig.ratio !== 1) {\n", - " fig.send_message('set_device_pixel_ratio', {\n", - " device_pixel_ratio: fig.ratio,\n", - " });\n", - " }\n", - " fig.send_message('refresh', {});\n", - " };\n", - "\n", - " this.imageObj.onload = function () {\n", - " if (fig.image_mode === 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function () {\n", - " fig.ws.close();\n", - " };\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "};\n", - "\n", - "mpl.figure.prototype._init_header = function () {\n", - " var titlebar = document.createElement('div');\n", - " titlebar.classList =\n", - " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", - " var titletext = document.createElement('div');\n", - " titletext.classList = 'ui-dialog-title';\n", - " titletext.setAttribute(\n", - " 'style',\n", - " 'width: 100%; text-align: center; padding: 3px;'\n", - " );\n", - " titlebar.appendChild(titletext);\n", - " this.root.appendChild(titlebar);\n", - " this.header = titletext;\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._init_canvas = function () {\n", - " var fig = this;\n", - "\n", - " var canvas_div = (this.canvas_div = document.createElement('div'));\n", - " canvas_div.setAttribute(\n", - " 'style',\n", - " 'border: 1px solid #ddd;' +\n", - " 'box-sizing: content-box;' +\n", - " 'clear: both;' +\n", - " 'min-height: 1px;' +\n", - " 'min-width: 1px;' +\n", - " 'outline: 0;' +\n", - " 'overflow: hidden;' +\n", - " 'position: relative;' +\n", - " 'resize: both;'\n", - " );\n", - "\n", - " function on_keyboard_event_closure(name) {\n", - " return function (event) {\n", - " return fig.key_event(event, name);\n", - " };\n", - " }\n", - "\n", - " canvas_div.addEventListener(\n", - " 'keydown',\n", - " on_keyboard_event_closure('key_press')\n", - " );\n", - " canvas_div.addEventListener(\n", - " 'keyup',\n", - " on_keyboard_event_closure('key_release')\n", - " );\n", - "\n", - " this._canvas_extra_style(canvas_div);\n", - " this.root.appendChild(canvas_div);\n", - "\n", - " var canvas = (this.canvas = document.createElement('canvas'));\n", - " canvas.classList.add('mpl-canvas');\n", - " canvas.setAttribute('style', 'box-sizing: content-box;');\n", - "\n", - " this.context = canvas.getContext('2d');\n", - "\n", - " var backingStore =\n", - " this.context.backingStorePixelRatio ||\n", - " this.context.webkitBackingStorePixelRatio ||\n", - " this.context.mozBackingStorePixelRatio ||\n", - " this.context.msBackingStorePixelRatio ||\n", - " this.context.oBackingStorePixelRatio ||\n", - " this.context.backingStorePixelRatio ||\n", - " 1;\n", - "\n", - " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", - " 'canvas'\n", - " ));\n", - " rubberband_canvas.setAttribute(\n", - " 'style',\n", - " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", - " );\n", - "\n", - " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", - " if (this.ResizeObserver === undefined) {\n", - " if (window.ResizeObserver !== undefined) {\n", - " this.ResizeObserver = window.ResizeObserver;\n", - " } else {\n", - " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", - " this.ResizeObserver = obs.ResizeObserver;\n", - " }\n", - " }\n", - "\n", - " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", - " var nentries = entries.length;\n", - " for (var i = 0; i < nentries; i++) {\n", - " var entry = entries[i];\n", - " var width, height;\n", - " if (entry.contentBoxSize) {\n", - " if (entry.contentBoxSize instanceof Array) {\n", - " // Chrome 84 implements new version of spec.\n", - " width = entry.contentBoxSize[0].inlineSize;\n", - " height = entry.contentBoxSize[0].blockSize;\n", - " } else {\n", - " // Firefox implements old version of spec.\n", - " width = entry.contentBoxSize.inlineSize;\n", - " height = entry.contentBoxSize.blockSize;\n", - " }\n", - " } else {\n", - " // Chrome <84 implements even older version of spec.\n", - " width = entry.contentRect.width;\n", - " height = entry.contentRect.height;\n", - " }\n", - "\n", - " // Keep the size of the canvas and rubber band canvas in sync with\n", - " // the canvas container.\n", - " if (entry.devicePixelContentBoxSize) {\n", - " // Chrome 84 implements new version of spec.\n", - " canvas.setAttribute(\n", - " 'width',\n", - " entry.devicePixelContentBoxSize[0].inlineSize\n", - " );\n", - " canvas.setAttribute(\n", - " 'height',\n", - " entry.devicePixelContentBoxSize[0].blockSize\n", - " );\n", - " } else {\n", - " canvas.setAttribute('width', width * fig.ratio);\n", - " canvas.setAttribute('height', height * fig.ratio);\n", - " }\n", - " canvas.setAttribute(\n", - " 'style',\n", - " 'width: ' + width + 'px; height: ' + height + 'px;'\n", - " );\n", - "\n", - " rubberband_canvas.setAttribute('width', width);\n", - " rubberband_canvas.setAttribute('height', height);\n", - "\n", - " // And update the size in Python. We ignore the initial 0/0 size\n", - " // that occurs as the element is placed into the DOM, which should\n", - " // otherwise not happen due to the minimum size styling.\n", - " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", - " fig.request_resize(width, height);\n", - " }\n", - " }\n", - " });\n", - " this.resizeObserverInstance.observe(canvas_div);\n", - "\n", - " function on_mouse_event_closure(name) {\n", - " return function (event) {\n", - " return fig.mouse_event(event, name);\n", - " };\n", - " }\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mousedown',\n", - " on_mouse_event_closure('button_press')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseup',\n", - " on_mouse_event_closure('button_release')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'dblclick',\n", - " on_mouse_event_closure('dblclick')\n", - " );\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband_canvas.addEventListener(\n", - " 'mousemove',\n", - " on_mouse_event_closure('motion_notify')\n", - " );\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseenter',\n", - " on_mouse_event_closure('figure_enter')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseleave',\n", - " on_mouse_event_closure('figure_leave')\n", - " );\n", - "\n", - " canvas_div.addEventListener('wheel', function (event) {\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " on_mouse_event_closure('scroll')(event);\n", - " });\n", - "\n", - " canvas_div.appendChild(canvas);\n", - " canvas_div.appendChild(rubberband_canvas);\n", - "\n", - " this.rubberband_context = rubberband_canvas.getContext('2d');\n", - " this.rubberband_context.strokeStyle = '#000000';\n", - "\n", - " this._resize_canvas = function (width, height, forward) {\n", - " if (forward) {\n", - " canvas_div.style.width = width + 'px';\n", - " canvas_div.style.height = height + 'px';\n", - " }\n", - " };\n", - "\n", - " // Disable right mouse context menu.\n", - " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", - " event.preventDefault();\n", - " return false;\n", - " });\n", - "\n", - " function set_focus() {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'mpl-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " continue;\n", - " }\n", - "\n", - " var button = (fig.buttons[name] = document.createElement('button'));\n", - " button.classList = 'mpl-widget';\n", - " button.setAttribute('role', 'button');\n", - " button.setAttribute('aria-disabled', 'false');\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "# Initialize the spectrum\n", "rpmd_resolution = int(\n", From ab8a19ad23825653efeb62ab7f03d5993db7a380 Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Tue, 27 May 2025 14:16:50 +0200 Subject: [PATCH 02/14] MPtrj Datafile and configs --- pyproject.toml | 3 +- src/schnetpack/configs/data/mptrj.yaml | 10 + src/schnetpack/configs/experiment/mptrj.yaml | 58 +++++ src/schnetpack/datasets/mptrj.py | 226 +++++++++++++++++++ 4 files changed, 296 insertions(+), 1 deletion(-) create mode 100644 src/schnetpack/configs/data/mptrj.yaml create mode 100644 src/schnetpack/configs/experiment/mptrj.yaml create mode 100644 src/schnetpack/datasets/mptrj.py diff --git a/pyproject.toml b/pyproject.toml index 12e5f2878..cc173b14c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -44,7 +44,8 @@ dependencies = [ "black[jupyter]", "protobuf", "progressbar", - "pytest" + "pytest", + "matbench-discovery" ] [project.optional-dependencies] diff --git a/src/schnetpack/configs/data/mptrj.yaml b/src/schnetpack/configs/data/mptrj.yaml new file mode 100644 index 000000000..02d6cfb52 --- /dev/null +++ b/src/schnetpack/configs/data/mptrj.yaml @@ -0,0 +1,10 @@ +defaults: + - custom + +_target_: schnetpack.datasets.MPTraj + +datapath: ${run.data_dir}/mptraj.db +batch_size: 64 +num_train: 10000 +num_val: 5000 +num_test: 2000 \ No newline at end of file diff --git a/src/schnetpack/configs/experiment/mptrj.yaml b/src/schnetpack/configs/experiment/mptrj.yaml new file mode 100644 index 000000000..d9ca34a62 --- /dev/null +++ b/src/schnetpack/configs/experiment/mptrj.yaml @@ -0,0 +1,58 @@ +# @package _global_ + +defaults: + - override /model: nnp + - override /data: mptraj + +run: + id: mptraj_run + data_dir: /tmp + experiment: mptraj + +globals: + cutoff: 6.0 + lr: 5e-4 + property: energy + aggregation: sum + +data: + transforms: + - _target_: schnetpack.transform.SubtractCenterOfMass + - _target_: schnetpack.transform.RemoveOffsets + property: ${globals.property} + remove_atomrefs: True + remove_mean: True + - _target_: schnetpack.transform.MatScipyNeighborList + cutoff: ${globals.cutoff} + - _target_: schnetpack.transform.CastTo32 + +model: + output_modules: + - _target_: schnetpack.atomistic.Atomwise + output_key: ${globals.property} + n_in: ${model.representation.n_atom_basis} + aggregation_mode: sum + postprocessors: + - _target_: schnetpack.transform.CastTo64 + - _target_: schnetpack.transform.AddOffsets + property: ${globals.property} + add_mean: True + add_atomrefs: True + +task: + outputs: + - _target_: schnetpack.task.ModelOutput + name: ${globals.property} + loss_fn: + _target_: torch.nn.MSELoss + metrics: + mae: + _target_: torchmetrics.regression.MeanAbsoluteError + mse: + _target_: torchmetrics.regression.MeanSquaredError + loss_weight: 1. + +trainer: + max_epochs: 100 + gpus: 1 + precision: 32 diff --git a/src/schnetpack/datasets/mptrj.py b/src/schnetpack/datasets/mptrj.py new file mode 100644 index 000000000..4be0d3068 --- /dev/null +++ b/src/schnetpack/datasets/mptrj.py @@ -0,0 +1,226 @@ +import logging +import os +import shutil +import tempfile +import zipfile +from typing import List, Optional, Dict +from urllib import request as request + +from ase.io import read +from ase import Atoms +import numpy as np + +import torch +import schnetpack.properties as structure +from matbench_discovery.data import ase_atoms_from_zip +from schnetpack.data import * +import ase + +__all__ = ["MPTraj"] + + +class MPTrajDataModule(AtomsDataModule): + energy = "energy" + forces = "forces" + + def __init__( + self, + datasets_dict: Dict[str, str], + download_url: str, + datapath: str, + molecule: str, + batch_size: int, + num_train: Optional[int] = None, + num_val: Optional[int] = None, + num_test: Optional[int] = None, + split_file: Optional[str] = "split.npz", + format: Optional[AtomsDataFormat] = AtomsDataFormat.ASE, + load_properties: Optional[List[str]] = None, + val_batch_size: Optional[int] = None, + test_batch_size: Optional[int] = None, + transforms: Optional[List[torch.nn.Module]] = None, + train_transforms: Optional[List[torch.nn.Module]] = None, + val_transforms: Optional[List[torch.nn.Module]] = None, + test_transforms: Optional[List[torch.nn.Module]] = None, + num_workers: int = 2, + num_val_workers: Optional[int] = None, + num_test_workers: Optional[int] = None, + property_units: Optional[Dict[str, str]] = None, + distance_unit: Optional[str] = None, + data_workdir: Optional[str] = None, + tmpdir: str = "gdml_tmp", + atomrefs: Optional[Dict[str, List[float]]] = None, + **kwargs, + ): + super().__init__( + datapath=datapath, + batch_size=batch_size, + num_train=num_train, + num_val=num_val, + num_test=num_test, + split_file=split_file, + format=format, + load_properties=load_properties, + val_batch_size=val_batch_size, + test_batch_size=test_batch_size, + transforms=transforms, + train_transforms=train_transforms, + val_transforms=val_transforms, + test_transforms=test_transforms, + num_workers=num_workers, + num_val_workers=num_val_workers, + num_test_workers=num_test_workers, + property_units=property_units, + distance_unit=distance_unit, + data_workdir=data_workdir, + **kwargs, + ) + + self.datasets_dict = datasets_dict + self.download_url = download_url + self.atomrefs = atomrefs + self.tmpdir = tmpdir + + if molecule not in self.datasets_dict: + raise AtomsDataModuleError(f"Molecule '{molecule}' not found in datasets_dict.") + self.molecule = molecule + + def prepare_data(self): + if not os.path.exists(self.datapath): + property_unit_dict = { + self.energy: "kcal/mol", + self.forces: "kcal/mol/Ang", + } + + tmpdir = tempfile.mkdtemp(self.tmpdir) + + dataset = create_dataset( + datapath=self.datapath, + format=self.format, + distance_unit="Ang", + property_unit_dict=property_unit_dict, + atomrefs=self.atomrefs, + ) + dataset.update_metadata(molecule=self.molecule) + + self._download_data(tmpdir, dataset) + shutil.rmtree(tmpdir) + else: + dataset = load_dataset(self.datapath, self.format) + + def _download_data(self, tmpdir, dataset: BaseAtomsData): + filename = self.datasets_dict[self.molecule] + url = self.download_url + local_path = os.path.join(tmpdir, os.path.basename(filename)) + + logging.info(f"Downloading {filename} from {url}...") + request.urlretrieve(url, local_path) + + logging.info("Loading structures from zip file...") + atoms_list = ase_atoms_from_zip( + zip_filename=local_path, + filename_to_info=True, + limit=20000 #remove this limit to read all the structures + ) + + property_list = [] + key_value_pairs_list = [] + for atoms in atoms_list: + # Extract metadata from info dictionary + #info = atoms.info + # metadata = { + # "material_id": info.get("material_id"), + # "formula": info.get("formula"), + # "task_id": info.get("task_id"), + # "calc_id": info.get("calc_id"), + # "ionic_step": info.get("ionic_step"), + # "frame_id": info.get("frame_id") + # } + + properties = { + self.energy: np.array([atoms.get_total_energy()]), + self.forces: atoms.get_forces(), + structure.Z: atoms.get_atomic_numbers(), + structure.R: atoms.get_positions(), + structure.cell: atoms.get_cell(), + structure.pbc: atoms.get_pbc(), + } + + # Add optional properties if available + # if atoms.get_stress() is not None: + # properties["stress"] = atoms.get_stress() + # if atoms.get_initial_magnetic_moments() is not None: + # properties["magmoms"] = atoms.get_initial_magnetic_moments() + + property_list.append(properties) + key_value_pairs_list.append({"material_id": atoms.info.get("material_id")}) + + logging.info("Write atoms to db...") + dataset.add_systems(property_list=property_list) #key_value_list=key_value_pairs_list) + logging.info("Done.") + +class MPTraj(MPTrajDataModule): + """ + MPTRJ Dataset loader (custom .extxyz inside .zip) using SchNetPack. + """ + + def __init__( + self, + datapath: str, + batch_size: int, + num_train: Optional[int] = None, + num_val: Optional[int] = None, + num_test: Optional[int] = None, + split_file: Optional[str] = "split.npz", + format: Optional[AtomsDataFormat] = AtomsDataFormat.ASE, + load_properties: Optional[List[str]] = None, + val_batch_size: Optional[int] = None, + test_batch_size: Optional[int] = None, + transforms: Optional[List[torch.nn.Module]] = None, + train_transforms: Optional[List[torch.nn.Module]] = None, + val_transforms: Optional[List[torch.nn.Module]] = None, + test_transforms: Optional[List[torch.nn.Module]] = None, + num_workers: int = 2, + num_val_workers: Optional[int] = None, + num_test_workers: Optional[int] = None, + property_units: Optional[Dict[str, str]] = None, + distance_unit: Optional[str] = None, + data_workdir: Optional[str] = None, + **kwargs, + ): + datasets_dict = { + "mptrj": "mp/2024-09-03-mp-trj.extxyz.zip", + } + + atomrefs = { + self.energy: [0.0] * 10 # Replace with real atom reference values if available + } + + super(MPTraj, self).__init__( + datasets_dict=datasets_dict, + download_url="https://figshare.com/files/49034296", + tmpdir="mptrj_tmp", + molecule="mptrj", + datapath=datapath, + batch_size=batch_size, + num_train=num_train, + num_val=num_val, + num_test=num_test, + split_file=split_file, + format=format, + load_properties=load_properties, + val_batch_size=val_batch_size, + test_batch_size=test_batch_size, + transforms=transforms, + train_transforms=train_transforms, + val_transforms=val_transforms, + test_transforms=test_transforms, + num_workers=num_workers, + num_val_workers=num_val_workers, + num_test_workers=num_test_workers, + property_units=property_units, + distance_unit=distance_unit, + data_workdir=data_workdir, + atomrefs=atomrefs, + **kwargs, + ) From 69f89f53e9a48a257d5ed849a4485ae7aa76037d Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Tue, 27 May 2025 14:19:32 +0200 Subject: [PATCH 03/14] Revert "extra" This reverts commit 43e37e3cd541b4e66dec1683b161e599298cb87e. --- .../tutorial_04_molecular_dynamics.ipynb | 6130 ++++++++++++++++- 1 file changed, 6070 insertions(+), 60 deletions(-) diff --git a/examples/tutorials/tutorial_04_molecular_dynamics.ipynb b/examples/tutorials/tutorial_04_molecular_dynamics.ipynb index 5d10edfbb..dc1c77f67 100644 --- a/examples/tutorials/tutorial_04_molecular_dynamics.ipynb +++ b/examples/tutorials/tutorial_04_molecular_dynamics.ipynb @@ -41,7 +41,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 1, "metadata": { "pycharm": { "name": "#%%\n" @@ -76,13 +76,22 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 2, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/mitx/anaconda3/envs/spkdev/lib/python3.8/site-packages/torchvision/io/image.py:13: UserWarning: Failed to load image Python extension: /home/mitx/anaconda3/envs/spkdev/lib/python3.8/site-packages/torchvision/image.so: undefined symbol: _ZN3c106detail19maybe_wrap_dim_slowEllb\n", + " warn(f\"Failed to load image Python extension: {e}\")\n" + ] + } + ], "source": [ "import schnetpack as spk\n", "\n", @@ -153,13 +162,22 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 3, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/mitx/anaconda3/envs/spkdev/lib/python3.8/site-packages/torch/nn/modules/lazy.py:178: UserWarning: Lazy modules are a new feature under heavy development so changes to the API or functionality can happen at any moment.\n", + " warnings.warn('Lazy modules are a new feature under heavy development '\n" + ] + } + ], "source": [ "from schnetpack.md import System\n", "from ase.io import read\n", @@ -192,7 +210,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 4, "metadata": { "pycharm": { "name": "#%%\n" @@ -250,7 +268,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 5, "metadata": { "pycharm": { "name": "#%%\n" @@ -301,7 +319,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 6, "metadata": { "pycharm": { "name": "#%%\n" @@ -347,13 +365,25 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 7, "metadata": { "pycharm": { "name": "#%%\n" - } + }, + "scrolled": true }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "INFO:schnetpack.md.calculators.schnetpack_calculator:Loading model from /home/mitx/Projects/schnetpack_v2/schnetpack/tests/testdata/md_ethanol.model\n", + "INFO:schnetpack.md.calculators.schnetpack_calculator:Deactivating inference mode for simulation...\n", + "INFO:schnetpack.md.calculators.schnetpack_calculator:Found `AddOffsets` postprocessing module...\n", + "INFO:schnetpack.md.calculators.schnetpack_calculator:Constant offset of -10799.55122728765 per atom will be removed...\n" + ] + } + ], "source": [ "from schnetpack.md.calculators import SchNetPackCalculator\n", "from schnetpack import properties\n", @@ -386,7 +416,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 8, "metadata": { "pycharm": { "name": "#%%\n" @@ -412,7 +442,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 9, "metadata": { "pycharm": { "name": "#%%\n" @@ -452,13 +482,22 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 10, "metadata": { "pycharm": { "name": "#%%\n" - } + }, + "scrolled": true }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 100/100 [00:00<00:00, 122.97it/s]\n" + ] + } + ], "source": [ "n_steps = 100\n", "\n", @@ -478,13 +517,21 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 11, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 100/100 [00:01<00:00, 83.10it/s]\n" + ] + } + ], "source": [ "md_simulator.simulate(n_steps)" ] @@ -502,13 +549,21 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 12, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Total number of steps: 200\n" + ] + } + ], "source": [ "print(\"Total number of steps:\", md_simulator.step)" ] @@ -581,7 +636,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 13, "metadata": { "pycharm": { "name": "#%%\n" @@ -616,7 +671,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 14, "metadata": { "pycharm": { "name": "#%%\n" @@ -652,7 +707,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 15, "metadata": { "pycharm": { "name": "#%%\n" @@ -707,7 +762,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 16, "metadata": { "pycharm": { "name": "#%%\n" @@ -749,7 +804,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 17, "metadata": { "pycharm": { "name": "#%%\n" @@ -798,7 +853,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 18, "metadata": { "pycharm": { "name": "#%%\n" @@ -828,13 +883,22 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 19, "metadata": { "pycharm": { "name": "#%%\n" - } + }, + "scrolled": false }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 20000/20000 [03:15<00:00, 102.34it/s]\n" + ] + } + ], "source": [ "n_steps = 20000\n", "\n", @@ -871,13 +935,21 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 20, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "INFO:schnetpack.md.data.hdf5_data:Loaded properties _atomic_numbers, masses, energy_system, _positions, velocities, _cell and energy from mdtut/simulation.hdf5\n" + ] + } + ], "source": [ "from schnetpack.md.data import HDF5Loader\n", "\n", @@ -898,13 +970,27 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 21, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "_atomic_numbers\n", + "masses\n", + "energy_system\n", + "_positions\n", + "velocities\n", + "_cell\n", + "energy\n" + ] + } + ], "source": [ "for prop in data.properties:\n", " print(prop)" @@ -945,13 +1031,998 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 22, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Shape: (20000,)\n" + ] + }, + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "/* global mpl */\n", + "window.mpl = {};\n", + "\n", + "mpl.get_websocket_type = function () {\n", + " if (typeof WebSocket !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof MozWebSocket !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert(\n", + " 'Your browser does not have WebSocket support. ' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.'\n", + " );\n", + " }\n", + "};\n", + "\n", + "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = this.ws.binaryType !== undefined;\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById('mpl-warnings');\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent =\n", + " 'This browser does not support binary websocket messages. ' +\n", + " 'Performance may be slow.';\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = document.createElement('div');\n", + " this.root.setAttribute('style', 'display: inline-block');\n", + " this._root_extra_style(this.root);\n", + "\n", + " parent_element.appendChild(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message('supports_binary', { value: fig.supports_binary });\n", + " fig.send_message('send_image_mode', {});\n", + " if (fig.ratio !== 1) {\n", + " fig.send_message('set_device_pixel_ratio', {\n", + " device_pixel_ratio: fig.ratio,\n", + " });\n", + " }\n", + " fig.send_message('refresh', {});\n", + " };\n", + "\n", + " this.imageObj.onload = function () {\n", + " if (fig.image_mode === 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function () {\n", + " fig.ws.close();\n", + " };\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "};\n", + "\n", + "mpl.figure.prototype._init_header = function () {\n", + " var titlebar = document.createElement('div');\n", + " titlebar.classList =\n", + " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", + " var titletext = document.createElement('div');\n", + " titletext.classList = 'ui-dialog-title';\n", + " titletext.setAttribute(\n", + " 'style',\n", + " 'width: 100%; text-align: center; padding: 3px;'\n", + " );\n", + " titlebar.appendChild(titletext);\n", + " this.root.appendChild(titlebar);\n", + " this.header = titletext;\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._init_canvas = function () {\n", + " var fig = this;\n", + "\n", + " var canvas_div = (this.canvas_div = document.createElement('div'));\n", + " canvas_div.setAttribute(\n", + " 'style',\n", + " 'border: 1px solid #ddd;' +\n", + " 'box-sizing: content-box;' +\n", + " 'clear: both;' +\n", + " 'min-height: 1px;' +\n", + " 'min-width: 1px;' +\n", + " 'outline: 0;' +\n", + " 'overflow: hidden;' +\n", + " 'position: relative;' +\n", + " 'resize: both;'\n", + " );\n", + "\n", + " function on_keyboard_event_closure(name) {\n", + " return function (event) {\n", + " return fig.key_event(event, name);\n", + " };\n", + " }\n", + "\n", + " canvas_div.addEventListener(\n", + " 'keydown',\n", + " on_keyboard_event_closure('key_press')\n", + " );\n", + " canvas_div.addEventListener(\n", + " 'keyup',\n", + " on_keyboard_event_closure('key_release')\n", + " );\n", + "\n", + " this._canvas_extra_style(canvas_div);\n", + " this.root.appendChild(canvas_div);\n", + "\n", + " var canvas = (this.canvas = document.createElement('canvas'));\n", + " canvas.classList.add('mpl-canvas');\n", + " canvas.setAttribute('style', 'box-sizing: content-box;');\n", + "\n", + " this.context = canvas.getContext('2d');\n", + "\n", + " var backingStore =\n", + " this.context.backingStorePixelRatio ||\n", + " this.context.webkitBackingStorePixelRatio ||\n", + " this.context.mozBackingStorePixelRatio ||\n", + " this.context.msBackingStorePixelRatio ||\n", + " this.context.oBackingStorePixelRatio ||\n", + " this.context.backingStorePixelRatio ||\n", + " 1;\n", + "\n", + " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", + " 'canvas'\n", + " ));\n", + " rubberband_canvas.setAttribute(\n", + " 'style',\n", + " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", + " );\n", + "\n", + " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", + " if (this.ResizeObserver === undefined) {\n", + " if (window.ResizeObserver !== undefined) {\n", + " this.ResizeObserver = window.ResizeObserver;\n", + " } else {\n", + " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", + " this.ResizeObserver = obs.ResizeObserver;\n", + " }\n", + " }\n", + "\n", + " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", + " var nentries = entries.length;\n", + " for (var i = 0; i < nentries; i++) {\n", + " var entry = entries[i];\n", + " var width, height;\n", + " if (entry.contentBoxSize) {\n", + " if (entry.contentBoxSize instanceof Array) {\n", + " // Chrome 84 implements new version of spec.\n", + " width = entry.contentBoxSize[0].inlineSize;\n", + " height = entry.contentBoxSize[0].blockSize;\n", + " } else {\n", + " // Firefox implements old version of spec.\n", + " width = entry.contentBoxSize.inlineSize;\n", + " height = entry.contentBoxSize.blockSize;\n", + " }\n", + " } else {\n", + " // Chrome <84 implements even older version of spec.\n", + " width = entry.contentRect.width;\n", + " height = entry.contentRect.height;\n", + " }\n", + "\n", + " // Keep the size of the canvas and rubber band canvas in sync with\n", + " // the canvas container.\n", + " if (entry.devicePixelContentBoxSize) {\n", + " // Chrome 84 implements new version of spec.\n", + " canvas.setAttribute(\n", + " 'width',\n", + " entry.devicePixelContentBoxSize[0].inlineSize\n", + " );\n", + " canvas.setAttribute(\n", + " 'height',\n", + " entry.devicePixelContentBoxSize[0].blockSize\n", + " );\n", + " } else {\n", + " canvas.setAttribute('width', width * fig.ratio);\n", + " canvas.setAttribute('height', height * fig.ratio);\n", + " }\n", + " canvas.setAttribute(\n", + " 'style',\n", + " 'width: ' + width + 'px; height: ' + height + 'px;'\n", + " );\n", + "\n", + " rubberband_canvas.setAttribute('width', width);\n", + " rubberband_canvas.setAttribute('height', height);\n", + "\n", + " // And update the size in Python. We ignore the initial 0/0 size\n", + " // that occurs as the element is placed into the DOM, which should\n", + " // otherwise not happen due to the minimum size styling.\n", + " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", + " fig.request_resize(width, height);\n", + " }\n", + " }\n", + " });\n", + " this.resizeObserverInstance.observe(canvas_div);\n", + "\n", + " function on_mouse_event_closure(name) {\n", + " return function (event) {\n", + " return fig.mouse_event(event, name);\n", + " };\n", + " }\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mousedown',\n", + " on_mouse_event_closure('button_press')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseup',\n", + " on_mouse_event_closure('button_release')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'dblclick',\n", + " on_mouse_event_closure('dblclick')\n", + " );\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband_canvas.addEventListener(\n", + " 'mousemove',\n", + " on_mouse_event_closure('motion_notify')\n", + " );\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseenter',\n", + " on_mouse_event_closure('figure_enter')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseleave',\n", + " on_mouse_event_closure('figure_leave')\n", + " );\n", + "\n", + " canvas_div.addEventListener('wheel', function (event) {\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " on_mouse_event_closure('scroll')(event);\n", + " });\n", + "\n", + " canvas_div.appendChild(canvas);\n", + " canvas_div.appendChild(rubberband_canvas);\n", + "\n", + " this.rubberband_context = rubberband_canvas.getContext('2d');\n", + " this.rubberband_context.strokeStyle = '#000000';\n", + "\n", + " this._resize_canvas = function (width, height, forward) {\n", + " if (forward) {\n", + " canvas_div.style.width = width + 'px';\n", + " canvas_div.style.height = height + 'px';\n", + " }\n", + " };\n", + "\n", + " // Disable right mouse context menu.\n", + " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", + " event.preventDefault();\n", + " return false;\n", + " });\n", + "\n", + " function set_focus() {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'mpl-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " continue;\n", + " }\n", + "\n", + " var button = (fig.buttons[name] = document.createElement('button'));\n", + " button.classList = 'mpl-widget';\n", + " button.setAttribute('role', 'button');\n", + " button.setAttribute('aria-disabled', 'false');\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + "\n", + " var icon_img = document.createElement('img');\n", + " icon_img.src = '_images/' + image + '.png';\n", + " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", + " icon_img.alt = tooltip;\n", + " button.appendChild(icon_img);\n", + "\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " var fmt_picker = document.createElement('select');\n", + " fmt_picker.classList = 'mpl-widget';\n", + " toolbar.appendChild(fmt_picker);\n", + " this.format_dropdown = fmt_picker;\n", + "\n", + " for (var ind in mpl.extensions) {\n", + " var fmt = mpl.extensions[ind];\n", + " var option = document.createElement('option');\n", + " option.selected = fmt === mpl.default_extension;\n", + " option.innerHTML = fmt;\n", + " fmt_picker.appendChild(option);\n", + " }\n", + "\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "};\n", + "\n", + "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", + " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", + " // which will in turn request a refresh of the image.\n", + " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", + "};\n", + "\n", + "mpl.figure.prototype.send_message = function (type, properties) {\n", + " properties['type'] = type;\n", + " properties['figure_id'] = this.id;\n", + " this.ws.send(JSON.stringify(properties));\n", + "};\n", + "\n", + "mpl.figure.prototype.send_draw_message = function () {\n", + " if (!this.waiting) {\n", + " this.waiting = true;\n", + " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " var format_dropdown = fig.format_dropdown;\n", + " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", + " fig.ondownload(fig, format);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", + " var size = msg['size'];\n", + " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", + " fig._resize_canvas(size[0], size[1], msg['forward']);\n", + " fig.send_message('refresh', {});\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", + " var x0 = msg['x0'] / fig.ratio;\n", + " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", + " var x1 = msg['x1'] / fig.ratio;\n", + " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", + " x0 = Math.floor(x0) + 0.5;\n", + " y0 = Math.floor(y0) + 0.5;\n", + " x1 = Math.floor(x1) + 0.5;\n", + " y1 = Math.floor(y1) + 0.5;\n", + " var min_x = Math.min(x0, x1);\n", + " var min_y = Math.min(y0, y1);\n", + " var width = Math.abs(x1 - x0);\n", + " var height = Math.abs(y1 - y0);\n", + "\n", + " fig.rubberband_context.clearRect(\n", + " 0,\n", + " 0,\n", + " fig.canvas.width / fig.ratio,\n", + " fig.canvas.height / fig.ratio\n", + " );\n", + "\n", + " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", + " // Updates the figure title.\n", + " fig.header.textContent = msg['label'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", + " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_message = function (fig, msg) {\n", + " fig.message.textContent = msg['message'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", + " // Request the server to send over a new figure.\n", + " fig.send_draw_message();\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", + " fig.image_mode = msg['mode'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", + " for (var key in msg) {\n", + " if (!(key in fig.buttons)) {\n", + " continue;\n", + " }\n", + " fig.buttons[key].disabled = !msg[key];\n", + " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", + " if (msg['mode'] === 'PAN') {\n", + " fig.buttons['Pan'].classList.add('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " } else if (msg['mode'] === 'ZOOM') {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.add('active');\n", + " } else {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Called whenever the canvas gets updated.\n", + " this.send_message('ack', {});\n", + "};\n", + "\n", + "// A function to construct a web socket function for onmessage handling.\n", + "// Called in the figure constructor.\n", + "mpl.figure.prototype._make_on_message_function = function (fig) {\n", + " return function socket_on_message(evt) {\n", + " if (evt.data instanceof Blob) {\n", + " var img = evt.data;\n", + " if (img.type !== 'image/png') {\n", + " /* FIXME: We get \"Resource interpreted as Image but\n", + " * transferred with MIME type text/plain:\" errors on\n", + " * Chrome. But how to set the MIME type? It doesn't seem\n", + " * to be part of the websocket stream */\n", + " img.type = 'image/png';\n", + " }\n", + "\n", + " /* Free the memory for the previous frames */\n", + " if (fig.imageObj.src) {\n", + " (window.URL || window.webkitURL).revokeObjectURL(\n", + " fig.imageObj.src\n", + " );\n", + " }\n", + "\n", + " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", + " img\n", + " );\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " } else if (\n", + " typeof evt.data === 'string' &&\n", + " evt.data.slice(0, 21) === 'data:image/png;base64'\n", + " ) {\n", + " fig.imageObj.src = evt.data;\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " }\n", + "\n", + " var msg = JSON.parse(evt.data);\n", + " var msg_type = msg['type'];\n", + "\n", + " // Call the \"handle_{type}\" callback, which takes\n", + " // the figure and JSON message as its only arguments.\n", + " try {\n", + " var callback = fig['handle_' + msg_type];\n", + " } catch (e) {\n", + " console.log(\n", + " \"No handler for the '\" + msg_type + \"' message type: \",\n", + " msg\n", + " );\n", + " return;\n", + " }\n", + "\n", + " if (callback) {\n", + " try {\n", + " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", + " callback(fig, msg);\n", + " } catch (e) {\n", + " console.log(\n", + " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", + " e,\n", + " e.stack,\n", + " msg\n", + " );\n", + " }\n", + " }\n", + " };\n", + "};\n", + "\n", + "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", + "mpl.findpos = function (e) {\n", + " //this section is from http://www.quirksmode.org/js/events_properties.html\n", + " var targ;\n", + " if (!e) {\n", + " e = window.event;\n", + " }\n", + " if (e.target) {\n", + " targ = e.target;\n", + " } else if (e.srcElement) {\n", + " targ = e.srcElement;\n", + " }\n", + " if (targ.nodeType === 3) {\n", + " // defeat Safari bug\n", + " targ = targ.parentNode;\n", + " }\n", + "\n", + " // pageX,Y are the mouse positions relative to the document\n", + " var boundingRect = targ.getBoundingClientRect();\n", + " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", + " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", + "\n", + " return { x: x, y: y };\n", + "};\n", + "\n", + "/*\n", + " * return a copy of an object with only non-object keys\n", + " * we need this to avoid circular references\n", + " * https://stackoverflow.com/a/24161582/3208463\n", + " */\n", + "function simpleKeys(original) {\n", + " return Object.keys(original).reduce(function (obj, key) {\n", + " if (typeof original[key] !== 'object') {\n", + " obj[key] = original[key];\n", + " }\n", + " return obj;\n", + " }, {});\n", + "}\n", + "\n", + "mpl.figure.prototype.mouse_event = function (event, name) {\n", + " var canvas_pos = mpl.findpos(event);\n", + "\n", + " if (name === 'button_press') {\n", + " this.canvas.focus();\n", + " this.canvas_div.focus();\n", + " }\n", + "\n", + " var x = canvas_pos.x * this.ratio;\n", + " var y = canvas_pos.y * this.ratio;\n", + "\n", + " this.send_message(name, {\n", + " x: x,\n", + " y: y,\n", + " button: event.button,\n", + " step: event.step,\n", + " guiEvent: simpleKeys(event),\n", + " });\n", + "\n", + " /* This prevents the web browser from automatically changing to\n", + " * the text insertion cursor when the button is pressed. We want\n", + " * to control all of the cursor setting manually through the\n", + " * 'cursor' event from matplotlib */\n", + " event.preventDefault();\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", + " // Handle any extra behaviour associated with a key event\n", + "};\n", + "\n", + "mpl.figure.prototype.key_event = function (event, name) {\n", + " // Prevent repeat events\n", + " if (name === 'key_press') {\n", + " if (event.key === this._key) {\n", + " return;\n", + " } else {\n", + " this._key = event.key;\n", + " }\n", + " }\n", + " if (name === 'key_release') {\n", + " this._key = null;\n", + " }\n", + "\n", + " var value = '';\n", + " if (event.ctrlKey && event.key !== 'Control') {\n", + " value += 'ctrl+';\n", + " }\n", + " else if (event.altKey && event.key !== 'Alt') {\n", + " value += 'alt+';\n", + " }\n", + " else if (event.shiftKey && event.key !== 'Shift') {\n", + " value += 'shift+';\n", + " }\n", + "\n", + " value += 'k' + event.key;\n", + "\n", + " this._key_event_extra(event, name);\n", + "\n", + " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", + " if (name === 'download') {\n", + " this.handle_save(this, null);\n", + " } else {\n", + " this.send_message('toolbar_button', { name: name });\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", + " this.message.textContent = tooltip;\n", + "};\n", + "\n", + "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", + "// prettier-ignore\n", + "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", + "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", + "\n", + "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", + "\n", + "mpl.default_extension = \"png\";/* global mpl */\n", + "\n", + "var comm_websocket_adapter = function (comm) {\n", + " // Create a \"websocket\"-like object which calls the given IPython comm\n", + " // object with the appropriate methods. Currently this is a non binary\n", + " // socket, so there is still some room for performance tuning.\n", + " var ws = {};\n", + "\n", + " ws.binaryType = comm.kernel.ws.binaryType;\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " function updateReadyState(_event) {\n", + " if (comm.kernel.ws) {\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " } else {\n", + " ws.readyState = 3; // Closed state.\n", + " }\n", + " }\n", + " comm.kernel.ws.addEventListener('open', updateReadyState);\n", + " comm.kernel.ws.addEventListener('close', updateReadyState);\n", + " comm.kernel.ws.addEventListener('error', updateReadyState);\n", + "\n", + " ws.close = function () {\n", + " comm.close();\n", + " };\n", + " ws.send = function (m) {\n", + " //console.log('sending', m);\n", + " comm.send(m);\n", + " };\n", + " // Register the callback with on_msg.\n", + " comm.on_msg(function (msg) {\n", + " //console.log('receiving', msg['content']['data'], msg);\n", + " var data = msg['content']['data'];\n", + " if (data['blob'] !== undefined) {\n", + " data = {\n", + " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", + " };\n", + " }\n", + " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", + " ws.onmessage(data);\n", + " });\n", + " return ws;\n", + "};\n", + "\n", + "mpl.mpl_figure_comm = function (comm, msg) {\n", + " // This is the function which gets called when the mpl process\n", + " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", + "\n", + " var id = msg.content.data.id;\n", + " // Get hold of the div created by the display call when the Comm\n", + " // socket was opened in Python.\n", + " var element = document.getElementById(id);\n", + " var ws_proxy = comm_websocket_adapter(comm);\n", + "\n", + " function ondownload(figure, _format) {\n", + " window.open(figure.canvas.toDataURL());\n", + " }\n", + "\n", + " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", + "\n", + " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", + " // web socket which is closed, not our websocket->open comm proxy.\n", + " ws_proxy.onopen();\n", + "\n", + " fig.parent_element = element;\n", + " fig.cell_info = mpl.find_output_cell(\"
\");\n", + " if (!fig.cell_info) {\n", + " console.error('Failed to find cell for figure', id, fig);\n", + " return;\n", + " }\n", + " fig.cell_info[0].output_area.element.on(\n", + " 'cleared',\n", + " { fig: fig },\n", + " fig._remove_fig_handler\n", + " );\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_close = function (fig, msg) {\n", + " var width = fig.canvas.width / fig.ratio;\n", + " fig.cell_info[0].output_area.element.off(\n", + " 'cleared',\n", + " fig._remove_fig_handler\n", + " );\n", + " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", + "\n", + " // Update the output cell to use the data from the current canvas.\n", + " fig.push_to_output();\n", + " var dataURL = fig.canvas.toDataURL();\n", + " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", + " // the notebook keyboard shortcuts fail.\n", + " IPython.keyboard_manager.enable();\n", + " fig.parent_element.innerHTML =\n", + " '';\n", + " fig.close_ws(fig, msg);\n", + "};\n", + "\n", + "mpl.figure.prototype.close_ws = function (fig, msg) {\n", + " fig.send_message('closing', msg);\n", + " // fig.ws.close()\n", + "};\n", + "\n", + "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", + " // Turn the data on the canvas into data in the output cell.\n", + " var width = this.canvas.width / this.ratio;\n", + " var dataURL = this.canvas.toDataURL();\n", + " this.cell_info[1]['text/html'] =\n", + " '';\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Tell IPython that the notebook contents must change.\n", + " IPython.notebook.set_dirty(true);\n", + " this.send_message('ack', {});\n", + " var fig = this;\n", + " // Wait a second, then push the new image to the DOM so\n", + " // that it is saved nicely (might be nice to debounce this).\n", + " setTimeout(function () {\n", + " fig.push_to_output();\n", + " }, 1000);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'btn-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " var button;\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " continue;\n", + " }\n", + "\n", + " button = fig.buttons[name] = document.createElement('button');\n", + " button.classList = 'btn btn-default';\n", + " button.href = '#';\n", + " button.title = name;\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message pull-right';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = document.createElement('div');\n", + " buttongrp.classList = 'btn-group inline pull-right';\n", + " button = document.createElement('button');\n", + " button.classList = 'btn btn-mini btn-primary';\n", + " button.href = '#';\n", + " button.title = 'Stop Interaction';\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', function (_evt) {\n", + " fig.handle_close(fig, {});\n", + " });\n", + " button.addEventListener(\n", + " 'mouseover',\n", + " on_mouseover_closure('Stop Interaction')\n", + " );\n", + " buttongrp.appendChild(button);\n", + " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", + " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", + "};\n", + "\n", + "mpl.figure.prototype._remove_fig_handler = function (event) {\n", + " var fig = event.data.fig;\n", + " if (event.target !== this) {\n", + " // Ignore bubbled events from children.\n", + " return;\n", + " }\n", + " fig.close_ws(fig, {});\n", + "};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (el) {\n", + " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (el) {\n", + " // this is important to make the div 'focusable\n", + " el.setAttribute('tabindex', 0);\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " } else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which === 13) {\n", + " this.canvas_div.blur();\n", + " // select the cell after this one\n", + " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", + " IPython.notebook.select(index + 1);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " fig.ondownload(fig, null);\n", + "};\n", + "\n", + "mpl.find_output_cell = function (html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i = 0; i < ncells; i++) {\n", + " var cell = cells[i];\n", + " if (cell.cell_type === 'code') {\n", + " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", + " var data = cell.output_area.outputs[j];\n", + " if (data.data) {\n", + " // IPython >= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] === html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "};\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel !== null) {\n", + " IPython.notebook.kernel.comm_manager.register_target(\n", + " 'matplotlib',\n", + " mpl.mpl_figure_comm\n", + " );\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "%matplotlib notebook\n", "import numpy as np\n", @@ -1011,13 +2082,991 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 23, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "/* global mpl */\n", + "window.mpl = {};\n", + "\n", + "mpl.get_websocket_type = function () {\n", + " if (typeof WebSocket !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof MozWebSocket !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert(\n", + " 'Your browser does not have WebSocket support. ' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.'\n", + " );\n", + " }\n", + "};\n", + "\n", + "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = this.ws.binaryType !== undefined;\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById('mpl-warnings');\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent =\n", + " 'This browser does not support binary websocket messages. ' +\n", + " 'Performance may be slow.';\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = document.createElement('div');\n", + " this.root.setAttribute('style', 'display: inline-block');\n", + " this._root_extra_style(this.root);\n", + "\n", + " parent_element.appendChild(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message('supports_binary', { value: fig.supports_binary });\n", + " fig.send_message('send_image_mode', {});\n", + " if (fig.ratio !== 1) {\n", + " fig.send_message('set_device_pixel_ratio', {\n", + " device_pixel_ratio: fig.ratio,\n", + " });\n", + " }\n", + " fig.send_message('refresh', {});\n", + " };\n", + "\n", + " this.imageObj.onload = function () {\n", + " if (fig.image_mode === 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function () {\n", + " fig.ws.close();\n", + " };\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "};\n", + "\n", + "mpl.figure.prototype._init_header = function () {\n", + " var titlebar = document.createElement('div');\n", + " titlebar.classList =\n", + " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", + " var titletext = document.createElement('div');\n", + " titletext.classList = 'ui-dialog-title';\n", + " titletext.setAttribute(\n", + " 'style',\n", + " 'width: 100%; text-align: center; padding: 3px;'\n", + " );\n", + " titlebar.appendChild(titletext);\n", + " this.root.appendChild(titlebar);\n", + " this.header = titletext;\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._init_canvas = function () {\n", + " var fig = this;\n", + "\n", + " var canvas_div = (this.canvas_div = document.createElement('div'));\n", + " canvas_div.setAttribute(\n", + " 'style',\n", + " 'border: 1px solid #ddd;' +\n", + " 'box-sizing: content-box;' +\n", + " 'clear: both;' +\n", + " 'min-height: 1px;' +\n", + " 'min-width: 1px;' +\n", + " 'outline: 0;' +\n", + " 'overflow: hidden;' +\n", + " 'position: relative;' +\n", + " 'resize: both;'\n", + " );\n", + "\n", + " function on_keyboard_event_closure(name) {\n", + " return function (event) {\n", + " return fig.key_event(event, name);\n", + " };\n", + " }\n", + "\n", + " canvas_div.addEventListener(\n", + " 'keydown',\n", + " on_keyboard_event_closure('key_press')\n", + " );\n", + " canvas_div.addEventListener(\n", + " 'keyup',\n", + " on_keyboard_event_closure('key_release')\n", + " );\n", + "\n", + " this._canvas_extra_style(canvas_div);\n", + " this.root.appendChild(canvas_div);\n", + "\n", + " var canvas = (this.canvas = document.createElement('canvas'));\n", + " canvas.classList.add('mpl-canvas');\n", + " canvas.setAttribute('style', 'box-sizing: content-box;');\n", + "\n", + " this.context = canvas.getContext('2d');\n", + "\n", + " var backingStore =\n", + " this.context.backingStorePixelRatio ||\n", + " this.context.webkitBackingStorePixelRatio ||\n", + " this.context.mozBackingStorePixelRatio ||\n", + " this.context.msBackingStorePixelRatio ||\n", + " this.context.oBackingStorePixelRatio ||\n", + " this.context.backingStorePixelRatio ||\n", + " 1;\n", + "\n", + " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", + " 'canvas'\n", + " ));\n", + " rubberband_canvas.setAttribute(\n", + " 'style',\n", + " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", + " );\n", + "\n", + " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", + " if (this.ResizeObserver === undefined) {\n", + " if (window.ResizeObserver !== undefined) {\n", + " this.ResizeObserver = window.ResizeObserver;\n", + " } else {\n", + " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", + " this.ResizeObserver = obs.ResizeObserver;\n", + " }\n", + " }\n", + "\n", + " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", + " var nentries = entries.length;\n", + " for (var i = 0; i < nentries; i++) {\n", + " var entry = entries[i];\n", + " var width, height;\n", + " if (entry.contentBoxSize) {\n", + " if (entry.contentBoxSize instanceof Array) {\n", + " // Chrome 84 implements new version of spec.\n", + " width = entry.contentBoxSize[0].inlineSize;\n", + " height = entry.contentBoxSize[0].blockSize;\n", + " } else {\n", + " // Firefox implements old version of spec.\n", + " width = entry.contentBoxSize.inlineSize;\n", + " height = entry.contentBoxSize.blockSize;\n", + " }\n", + " } else {\n", + " // Chrome <84 implements even older version of spec.\n", + " width = entry.contentRect.width;\n", + " height = entry.contentRect.height;\n", + " }\n", + "\n", + " // Keep the size of the canvas and rubber band canvas in sync with\n", + " // the canvas container.\n", + " if (entry.devicePixelContentBoxSize) {\n", + " // Chrome 84 implements new version of spec.\n", + " canvas.setAttribute(\n", + " 'width',\n", + " entry.devicePixelContentBoxSize[0].inlineSize\n", + " );\n", + " canvas.setAttribute(\n", + " 'height',\n", + " entry.devicePixelContentBoxSize[0].blockSize\n", + " );\n", + " } else {\n", + " canvas.setAttribute('width', width * fig.ratio);\n", + " canvas.setAttribute('height', height * fig.ratio);\n", + " }\n", + " canvas.setAttribute(\n", + " 'style',\n", + " 'width: ' + width + 'px; height: ' + height + 'px;'\n", + " );\n", + "\n", + " rubberband_canvas.setAttribute('width', width);\n", + " rubberband_canvas.setAttribute('height', height);\n", + "\n", + " // And update the size in Python. We ignore the initial 0/0 size\n", + " // that occurs as the element is placed into the DOM, which should\n", + " // otherwise not happen due to the minimum size styling.\n", + " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", + " fig.request_resize(width, height);\n", + " }\n", + " }\n", + " });\n", + " this.resizeObserverInstance.observe(canvas_div);\n", + "\n", + " function on_mouse_event_closure(name) {\n", + " return function (event) {\n", + " return fig.mouse_event(event, name);\n", + " };\n", + " }\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mousedown',\n", + " on_mouse_event_closure('button_press')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseup',\n", + " on_mouse_event_closure('button_release')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'dblclick',\n", + " on_mouse_event_closure('dblclick')\n", + " );\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband_canvas.addEventListener(\n", + " 'mousemove',\n", + " on_mouse_event_closure('motion_notify')\n", + " );\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseenter',\n", + " on_mouse_event_closure('figure_enter')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseleave',\n", + " on_mouse_event_closure('figure_leave')\n", + " );\n", + "\n", + " canvas_div.addEventListener('wheel', function (event) {\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " on_mouse_event_closure('scroll')(event);\n", + " });\n", + "\n", + " canvas_div.appendChild(canvas);\n", + " canvas_div.appendChild(rubberband_canvas);\n", + "\n", + " this.rubberband_context = rubberband_canvas.getContext('2d');\n", + " this.rubberband_context.strokeStyle = '#000000';\n", + "\n", + " this._resize_canvas = function (width, height, forward) {\n", + " if (forward) {\n", + " canvas_div.style.width = width + 'px';\n", + " canvas_div.style.height = height + 'px';\n", + " }\n", + " };\n", + "\n", + " // Disable right mouse context menu.\n", + " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", + " event.preventDefault();\n", + " return false;\n", + " });\n", + "\n", + " function set_focus() {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'mpl-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " continue;\n", + " }\n", + "\n", + " var button = (fig.buttons[name] = document.createElement('button'));\n", + " button.classList = 'mpl-widget';\n", + " button.setAttribute('role', 'button');\n", + " button.setAttribute('aria-disabled', 'false');\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + "\n", + " var icon_img = document.createElement('img');\n", + " icon_img.src = '_images/' + image + '.png';\n", + " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", + " icon_img.alt = tooltip;\n", + " button.appendChild(icon_img);\n", + "\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " var fmt_picker = document.createElement('select');\n", + " fmt_picker.classList = 'mpl-widget';\n", + " toolbar.appendChild(fmt_picker);\n", + " this.format_dropdown = fmt_picker;\n", + "\n", + " for (var ind in mpl.extensions) {\n", + " var fmt = mpl.extensions[ind];\n", + " var option = document.createElement('option');\n", + " option.selected = fmt === mpl.default_extension;\n", + " option.innerHTML = fmt;\n", + " fmt_picker.appendChild(option);\n", + " }\n", + "\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "};\n", + "\n", + "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", + " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", + " // which will in turn request a refresh of the image.\n", + " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", + "};\n", + "\n", + "mpl.figure.prototype.send_message = function (type, properties) {\n", + " properties['type'] = type;\n", + " properties['figure_id'] = this.id;\n", + " this.ws.send(JSON.stringify(properties));\n", + "};\n", + "\n", + "mpl.figure.prototype.send_draw_message = function () {\n", + " if (!this.waiting) {\n", + " this.waiting = true;\n", + " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " var format_dropdown = fig.format_dropdown;\n", + " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", + " fig.ondownload(fig, format);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", + " var size = msg['size'];\n", + " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", + " fig._resize_canvas(size[0], size[1], msg['forward']);\n", + " fig.send_message('refresh', {});\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", + " var x0 = msg['x0'] / fig.ratio;\n", + " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", + " var x1 = msg['x1'] / fig.ratio;\n", + " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", + " x0 = Math.floor(x0) + 0.5;\n", + " y0 = Math.floor(y0) + 0.5;\n", + " x1 = Math.floor(x1) + 0.5;\n", + " y1 = Math.floor(y1) + 0.5;\n", + " var min_x = Math.min(x0, x1);\n", + " var min_y = Math.min(y0, y1);\n", + " var width = Math.abs(x1 - x0);\n", + " var height = Math.abs(y1 - y0);\n", + "\n", + " fig.rubberband_context.clearRect(\n", + " 0,\n", + " 0,\n", + " fig.canvas.width / fig.ratio,\n", + " fig.canvas.height / fig.ratio\n", + " );\n", + "\n", + " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", + " // Updates the figure title.\n", + " fig.header.textContent = msg['label'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", + " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_message = function (fig, msg) {\n", + " fig.message.textContent = msg['message'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", + " // Request the server to send over a new figure.\n", + " fig.send_draw_message();\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", + " fig.image_mode = msg['mode'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", + " for (var key in msg) {\n", + " if (!(key in fig.buttons)) {\n", + " continue;\n", + " }\n", + " fig.buttons[key].disabled = !msg[key];\n", + " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", + " if (msg['mode'] === 'PAN') {\n", + " fig.buttons['Pan'].classList.add('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " } else if (msg['mode'] === 'ZOOM') {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.add('active');\n", + " } else {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Called whenever the canvas gets updated.\n", + " this.send_message('ack', {});\n", + "};\n", + "\n", + "// A function to construct a web socket function for onmessage handling.\n", + "// Called in the figure constructor.\n", + "mpl.figure.prototype._make_on_message_function = function (fig) {\n", + " return function socket_on_message(evt) {\n", + " if (evt.data instanceof Blob) {\n", + " var img = evt.data;\n", + " if (img.type !== 'image/png') {\n", + " /* FIXME: We get \"Resource interpreted as Image but\n", + " * transferred with MIME type text/plain:\" errors on\n", + " * Chrome. But how to set the MIME type? It doesn't seem\n", + " * to be part of the websocket stream */\n", + " img.type = 'image/png';\n", + " }\n", + "\n", + " /* Free the memory for the previous frames */\n", + " if (fig.imageObj.src) {\n", + " (window.URL || window.webkitURL).revokeObjectURL(\n", + " fig.imageObj.src\n", + " );\n", + " }\n", + "\n", + " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", + " img\n", + " );\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " } else if (\n", + " typeof evt.data === 'string' &&\n", + " evt.data.slice(0, 21) === 'data:image/png;base64'\n", + " ) {\n", + " fig.imageObj.src = evt.data;\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " }\n", + "\n", + " var msg = JSON.parse(evt.data);\n", + " var msg_type = msg['type'];\n", + "\n", + " // Call the \"handle_{type}\" callback, which takes\n", + " // the figure and JSON message as its only arguments.\n", + " try {\n", + " var callback = fig['handle_' + msg_type];\n", + " } catch (e) {\n", + " console.log(\n", + " \"No handler for the '\" + msg_type + \"' message type: \",\n", + " msg\n", + " );\n", + " return;\n", + " }\n", + "\n", + " if (callback) {\n", + " try {\n", + " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", + " callback(fig, msg);\n", + " } catch (e) {\n", + " console.log(\n", + " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", + " e,\n", + " e.stack,\n", + " msg\n", + " );\n", + " }\n", + " }\n", + " };\n", + "};\n", + "\n", + "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", + "mpl.findpos = function (e) {\n", + " //this section is from http://www.quirksmode.org/js/events_properties.html\n", + " var targ;\n", + " if (!e) {\n", + " e = window.event;\n", + " }\n", + " if (e.target) {\n", + " targ = e.target;\n", + " } else if (e.srcElement) {\n", + " targ = e.srcElement;\n", + " }\n", + " if (targ.nodeType === 3) {\n", + " // defeat Safari bug\n", + " targ = targ.parentNode;\n", + " }\n", + "\n", + " // pageX,Y are the mouse positions relative to the document\n", + " var boundingRect = targ.getBoundingClientRect();\n", + " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", + " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", + "\n", + " return { x: x, y: y };\n", + "};\n", + "\n", + "/*\n", + " * return a copy of an object with only non-object keys\n", + " * we need this to avoid circular references\n", + " * https://stackoverflow.com/a/24161582/3208463\n", + " */\n", + "function simpleKeys(original) {\n", + " return Object.keys(original).reduce(function (obj, key) {\n", + " if (typeof original[key] !== 'object') {\n", + " obj[key] = original[key];\n", + " }\n", + " return obj;\n", + " }, {});\n", + "}\n", + "\n", + "mpl.figure.prototype.mouse_event = function (event, name) {\n", + " var canvas_pos = mpl.findpos(event);\n", + "\n", + " if (name === 'button_press') {\n", + " this.canvas.focus();\n", + " this.canvas_div.focus();\n", + " }\n", + "\n", + " var x = canvas_pos.x * this.ratio;\n", + " var y = canvas_pos.y * this.ratio;\n", + "\n", + " this.send_message(name, {\n", + " x: x,\n", + " y: y,\n", + " button: event.button,\n", + " step: event.step,\n", + " guiEvent: simpleKeys(event),\n", + " });\n", + "\n", + " /* This prevents the web browser from automatically changing to\n", + " * the text insertion cursor when the button is pressed. We want\n", + " * to control all of the cursor setting manually through the\n", + " * 'cursor' event from matplotlib */\n", + " event.preventDefault();\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", + " // Handle any extra behaviour associated with a key event\n", + "};\n", + "\n", + "mpl.figure.prototype.key_event = function (event, name) {\n", + " // Prevent repeat events\n", + " if (name === 'key_press') {\n", + " if (event.key === this._key) {\n", + " return;\n", + " } else {\n", + " this._key = event.key;\n", + " }\n", + " }\n", + " if (name === 'key_release') {\n", + " this._key = null;\n", + " }\n", + "\n", + " var value = '';\n", + " if (event.ctrlKey && event.key !== 'Control') {\n", + " value += 'ctrl+';\n", + " }\n", + " else if (event.altKey && event.key !== 'Alt') {\n", + " value += 'alt+';\n", + " }\n", + " else if (event.shiftKey && event.key !== 'Shift') {\n", + " value += 'shift+';\n", + " }\n", + "\n", + " value += 'k' + event.key;\n", + "\n", + " this._key_event_extra(event, name);\n", + "\n", + " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", + " if (name === 'download') {\n", + " this.handle_save(this, null);\n", + " } else {\n", + " this.send_message('toolbar_button', { name: name });\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", + " this.message.textContent = tooltip;\n", + "};\n", + "\n", + "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", + "// prettier-ignore\n", + "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", + "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", + "\n", + "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", + "\n", + "mpl.default_extension = \"png\";/* global mpl */\n", + "\n", + "var comm_websocket_adapter = function (comm) {\n", + " // Create a \"websocket\"-like object which calls the given IPython comm\n", + " // object with the appropriate methods. Currently this is a non binary\n", + " // socket, so there is still some room for performance tuning.\n", + " var ws = {};\n", + "\n", + " ws.binaryType = comm.kernel.ws.binaryType;\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " function updateReadyState(_event) {\n", + " if (comm.kernel.ws) {\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " } else {\n", + " ws.readyState = 3; // Closed state.\n", + " }\n", + " }\n", + " comm.kernel.ws.addEventListener('open', updateReadyState);\n", + " comm.kernel.ws.addEventListener('close', updateReadyState);\n", + " comm.kernel.ws.addEventListener('error', updateReadyState);\n", + "\n", + " ws.close = function () {\n", + " comm.close();\n", + " };\n", + " ws.send = function (m) {\n", + " //console.log('sending', m);\n", + " comm.send(m);\n", + " };\n", + " // Register the callback with on_msg.\n", + " comm.on_msg(function (msg) {\n", + " //console.log('receiving', msg['content']['data'], msg);\n", + " var data = msg['content']['data'];\n", + " if (data['blob'] !== undefined) {\n", + " data = {\n", + " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", + " };\n", + " }\n", + " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", + " ws.onmessage(data);\n", + " });\n", + " return ws;\n", + "};\n", + "\n", + "mpl.mpl_figure_comm = function (comm, msg) {\n", + " // This is the function which gets called when the mpl process\n", + " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", + "\n", + " var id = msg.content.data.id;\n", + " // Get hold of the div created by the display call when the Comm\n", + " // socket was opened in Python.\n", + " var element = document.getElementById(id);\n", + " var ws_proxy = comm_websocket_adapter(comm);\n", + "\n", + " function ondownload(figure, _format) {\n", + " window.open(figure.canvas.toDataURL());\n", + " }\n", + "\n", + " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", + "\n", + " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", + " // web socket which is closed, not our websocket->open comm proxy.\n", + " ws_proxy.onopen();\n", + "\n", + " fig.parent_element = element;\n", + " fig.cell_info = mpl.find_output_cell(\"
\");\n", + " if (!fig.cell_info) {\n", + " console.error('Failed to find cell for figure', id, fig);\n", + " return;\n", + " }\n", + " fig.cell_info[0].output_area.element.on(\n", + " 'cleared',\n", + " { fig: fig },\n", + " fig._remove_fig_handler\n", + " );\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_close = function (fig, msg) {\n", + " var width = fig.canvas.width / fig.ratio;\n", + " fig.cell_info[0].output_area.element.off(\n", + " 'cleared',\n", + " fig._remove_fig_handler\n", + " );\n", + " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", + "\n", + " // Update the output cell to use the data from the current canvas.\n", + " fig.push_to_output();\n", + " var dataURL = fig.canvas.toDataURL();\n", + " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", + " // the notebook keyboard shortcuts fail.\n", + " IPython.keyboard_manager.enable();\n", + " fig.parent_element.innerHTML =\n", + " '';\n", + " fig.close_ws(fig, msg);\n", + "};\n", + "\n", + "mpl.figure.prototype.close_ws = function (fig, msg) {\n", + " fig.send_message('closing', msg);\n", + " // fig.ws.close()\n", + "};\n", + "\n", + "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", + " // Turn the data on the canvas into data in the output cell.\n", + " var width = this.canvas.width / this.ratio;\n", + " var dataURL = this.canvas.toDataURL();\n", + " this.cell_info[1]['text/html'] =\n", + " '';\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Tell IPython that the notebook contents must change.\n", + " IPython.notebook.set_dirty(true);\n", + " this.send_message('ack', {});\n", + " var fig = this;\n", + " // Wait a second, then push the new image to the DOM so\n", + " // that it is saved nicely (might be nice to debounce this).\n", + " setTimeout(function () {\n", + " fig.push_to_output();\n", + " }, 1000);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'btn-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " var button;\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " continue;\n", + " }\n", + "\n", + " button = fig.buttons[name] = document.createElement('button');\n", + " button.classList = 'btn btn-default';\n", + " button.href = '#';\n", + " button.title = name;\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message pull-right';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = document.createElement('div');\n", + " buttongrp.classList = 'btn-group inline pull-right';\n", + " button = document.createElement('button');\n", + " button.classList = 'btn btn-mini btn-primary';\n", + " button.href = '#';\n", + " button.title = 'Stop Interaction';\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', function (_evt) {\n", + " fig.handle_close(fig, {});\n", + " });\n", + " button.addEventListener(\n", + " 'mouseover',\n", + " on_mouseover_closure('Stop Interaction')\n", + " );\n", + " buttongrp.appendChild(button);\n", + " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", + " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", + "};\n", + "\n", + "mpl.figure.prototype._remove_fig_handler = function (event) {\n", + " var fig = event.data.fig;\n", + " if (event.target !== this) {\n", + " // Ignore bubbled events from children.\n", + " return;\n", + " }\n", + " fig.close_ws(fig, {});\n", + "};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (el) {\n", + " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (el) {\n", + " // this is important to make the div 'focusable\n", + " el.setAttribute('tabindex', 0);\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " } else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which === 13) {\n", + " this.canvas_div.blur();\n", + " // select the cell after this one\n", + " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", + " IPython.notebook.select(index + 1);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " fig.ondownload(fig, null);\n", + "};\n", + "\n", + "mpl.find_output_cell = function (html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i = 0; i < ncells; i++) {\n", + " var cell = cells[i];\n", + " if (cell.cell_type === 'code') {\n", + " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", + " var data = cell.output_area.outputs[j];\n", + " if (data.data) {\n", + " // IPython >= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] === html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "};\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel !== null) {\n", + " IPython.notebook.kernel.comm_manager.register_target(\n", + " 'matplotlib',\n", + " mpl.mpl_figure_comm\n", + " );\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "import numpy as np\n", "\n", @@ -1067,13 +3116,21 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 24, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "INFO:schnetpack.md.data.hdf5_data:Loaded properties _atomic_numbers, masses, energy_system, _positions, velocities, _cell and energy from mdtut/simulation.hdf5\n" + ] + } + ], "source": [ "equilibrated_data = HDF5Loader(log_file, skip_initial=10000)" ] @@ -1091,13 +3148,991 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 25, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "/* global mpl */\n", + "window.mpl = {};\n", + "\n", + "mpl.get_websocket_type = function () {\n", + " if (typeof WebSocket !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof MozWebSocket !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert(\n", + " 'Your browser does not have WebSocket support. ' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.'\n", + " );\n", + " }\n", + "};\n", + "\n", + "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = this.ws.binaryType !== undefined;\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById('mpl-warnings');\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent =\n", + " 'This browser does not support binary websocket messages. ' +\n", + " 'Performance may be slow.';\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = document.createElement('div');\n", + " this.root.setAttribute('style', 'display: inline-block');\n", + " this._root_extra_style(this.root);\n", + "\n", + " parent_element.appendChild(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message('supports_binary', { value: fig.supports_binary });\n", + " fig.send_message('send_image_mode', {});\n", + " if (fig.ratio !== 1) {\n", + " fig.send_message('set_device_pixel_ratio', {\n", + " device_pixel_ratio: fig.ratio,\n", + " });\n", + " }\n", + " fig.send_message('refresh', {});\n", + " };\n", + "\n", + " this.imageObj.onload = function () {\n", + " if (fig.image_mode === 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function () {\n", + " fig.ws.close();\n", + " };\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "};\n", + "\n", + "mpl.figure.prototype._init_header = function () {\n", + " var titlebar = document.createElement('div');\n", + " titlebar.classList =\n", + " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", + " var titletext = document.createElement('div');\n", + " titletext.classList = 'ui-dialog-title';\n", + " titletext.setAttribute(\n", + " 'style',\n", + " 'width: 100%; text-align: center; padding: 3px;'\n", + " );\n", + " titlebar.appendChild(titletext);\n", + " this.root.appendChild(titlebar);\n", + " this.header = titletext;\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._init_canvas = function () {\n", + " var fig = this;\n", + "\n", + " var canvas_div = (this.canvas_div = document.createElement('div'));\n", + " canvas_div.setAttribute(\n", + " 'style',\n", + " 'border: 1px solid #ddd;' +\n", + " 'box-sizing: content-box;' +\n", + " 'clear: both;' +\n", + " 'min-height: 1px;' +\n", + " 'min-width: 1px;' +\n", + " 'outline: 0;' +\n", + " 'overflow: hidden;' +\n", + " 'position: relative;' +\n", + " 'resize: both;'\n", + " );\n", + "\n", + " function on_keyboard_event_closure(name) {\n", + " return function (event) {\n", + " return fig.key_event(event, name);\n", + " };\n", + " }\n", + "\n", + " canvas_div.addEventListener(\n", + " 'keydown',\n", + " on_keyboard_event_closure('key_press')\n", + " );\n", + " canvas_div.addEventListener(\n", + " 'keyup',\n", + " on_keyboard_event_closure('key_release')\n", + " );\n", + "\n", + " this._canvas_extra_style(canvas_div);\n", + " this.root.appendChild(canvas_div);\n", + "\n", + " var canvas = (this.canvas = document.createElement('canvas'));\n", + " canvas.classList.add('mpl-canvas');\n", + " canvas.setAttribute('style', 'box-sizing: content-box;');\n", + "\n", + " this.context = canvas.getContext('2d');\n", + "\n", + " var backingStore =\n", + " this.context.backingStorePixelRatio ||\n", + " this.context.webkitBackingStorePixelRatio ||\n", + " this.context.mozBackingStorePixelRatio ||\n", + " this.context.msBackingStorePixelRatio ||\n", + " this.context.oBackingStorePixelRatio ||\n", + " this.context.backingStorePixelRatio ||\n", + " 1;\n", + "\n", + " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", + " 'canvas'\n", + " ));\n", + " rubberband_canvas.setAttribute(\n", + " 'style',\n", + " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", + " );\n", + "\n", + " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", + " if (this.ResizeObserver === undefined) {\n", + " if (window.ResizeObserver !== undefined) {\n", + " this.ResizeObserver = window.ResizeObserver;\n", + " } else {\n", + " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", + " this.ResizeObserver = obs.ResizeObserver;\n", + " }\n", + " }\n", + "\n", + " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", + " var nentries = entries.length;\n", + " for (var i = 0; i < nentries; i++) {\n", + " var entry = entries[i];\n", + " var width, height;\n", + " if (entry.contentBoxSize) {\n", + " if (entry.contentBoxSize instanceof Array) {\n", + " // Chrome 84 implements new version of spec.\n", + " width = entry.contentBoxSize[0].inlineSize;\n", + " height = entry.contentBoxSize[0].blockSize;\n", + " } else {\n", + " // Firefox implements old version of spec.\n", + " width = entry.contentBoxSize.inlineSize;\n", + " height = entry.contentBoxSize.blockSize;\n", + " }\n", + " } else {\n", + " // Chrome <84 implements even older version of spec.\n", + " width = entry.contentRect.width;\n", + " height = entry.contentRect.height;\n", + " }\n", + "\n", + " // Keep the size of the canvas and rubber band canvas in sync with\n", + " // the canvas container.\n", + " if (entry.devicePixelContentBoxSize) {\n", + " // Chrome 84 implements new version of spec.\n", + " canvas.setAttribute(\n", + " 'width',\n", + " entry.devicePixelContentBoxSize[0].inlineSize\n", + " );\n", + " canvas.setAttribute(\n", + " 'height',\n", + " entry.devicePixelContentBoxSize[0].blockSize\n", + " );\n", + " } else {\n", + " canvas.setAttribute('width', width * fig.ratio);\n", + " canvas.setAttribute('height', height * fig.ratio);\n", + " }\n", + " canvas.setAttribute(\n", + " 'style',\n", + " 'width: ' + width + 'px; height: ' + height + 'px;'\n", + " );\n", + "\n", + " rubberband_canvas.setAttribute('width', width);\n", + " rubberband_canvas.setAttribute('height', height);\n", + "\n", + " // And update the size in Python. We ignore the initial 0/0 size\n", + " // that occurs as the element is placed into the DOM, which should\n", + " // otherwise not happen due to the minimum size styling.\n", + " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", + " fig.request_resize(width, height);\n", + " }\n", + " }\n", + " });\n", + " this.resizeObserverInstance.observe(canvas_div);\n", + "\n", + " function on_mouse_event_closure(name) {\n", + " return function (event) {\n", + " return fig.mouse_event(event, name);\n", + " };\n", + " }\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mousedown',\n", + " on_mouse_event_closure('button_press')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseup',\n", + " on_mouse_event_closure('button_release')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'dblclick',\n", + " on_mouse_event_closure('dblclick')\n", + " );\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband_canvas.addEventListener(\n", + " 'mousemove',\n", + " on_mouse_event_closure('motion_notify')\n", + " );\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseenter',\n", + " on_mouse_event_closure('figure_enter')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseleave',\n", + " on_mouse_event_closure('figure_leave')\n", + " );\n", + "\n", + " canvas_div.addEventListener('wheel', function (event) {\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " on_mouse_event_closure('scroll')(event);\n", + " });\n", + "\n", + " canvas_div.appendChild(canvas);\n", + " canvas_div.appendChild(rubberband_canvas);\n", + "\n", + " this.rubberband_context = rubberband_canvas.getContext('2d');\n", + " this.rubberband_context.strokeStyle = '#000000';\n", + "\n", + " this._resize_canvas = function (width, height, forward) {\n", + " if (forward) {\n", + " canvas_div.style.width = width + 'px';\n", + " canvas_div.style.height = height + 'px';\n", + " }\n", + " };\n", + "\n", + " // Disable right mouse context menu.\n", + " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", + " event.preventDefault();\n", + " return false;\n", + " });\n", + "\n", + " function set_focus() {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'mpl-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " continue;\n", + " }\n", + "\n", + " var button = (fig.buttons[name] = document.createElement('button'));\n", + " button.classList = 'mpl-widget';\n", + " button.setAttribute('role', 'button');\n", + " button.setAttribute('aria-disabled', 'false');\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + "\n", + " var icon_img = document.createElement('img');\n", + " icon_img.src = '_images/' + image + '.png';\n", + " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", + " icon_img.alt = tooltip;\n", + " button.appendChild(icon_img);\n", + "\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " var fmt_picker = document.createElement('select');\n", + " fmt_picker.classList = 'mpl-widget';\n", + " toolbar.appendChild(fmt_picker);\n", + " this.format_dropdown = fmt_picker;\n", + "\n", + " for (var ind in mpl.extensions) {\n", + " var fmt = mpl.extensions[ind];\n", + " var option = document.createElement('option');\n", + " option.selected = fmt === mpl.default_extension;\n", + " option.innerHTML = fmt;\n", + " fmt_picker.appendChild(option);\n", + " }\n", + "\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "};\n", + "\n", + "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", + " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", + " // which will in turn request a refresh of the image.\n", + " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", + "};\n", + "\n", + "mpl.figure.prototype.send_message = function (type, properties) {\n", + " properties['type'] = type;\n", + " properties['figure_id'] = this.id;\n", + " this.ws.send(JSON.stringify(properties));\n", + "};\n", + "\n", + "mpl.figure.prototype.send_draw_message = function () {\n", + " if (!this.waiting) {\n", + " this.waiting = true;\n", + " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " var format_dropdown = fig.format_dropdown;\n", + " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", + " fig.ondownload(fig, format);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", + " var size = msg['size'];\n", + " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", + " fig._resize_canvas(size[0], size[1], msg['forward']);\n", + " fig.send_message('refresh', {});\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", + " var x0 = msg['x0'] / fig.ratio;\n", + " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", + " var x1 = msg['x1'] / fig.ratio;\n", + " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", + " x0 = Math.floor(x0) + 0.5;\n", + " y0 = Math.floor(y0) + 0.5;\n", + " x1 = Math.floor(x1) + 0.5;\n", + " y1 = Math.floor(y1) + 0.5;\n", + " var min_x = Math.min(x0, x1);\n", + " var min_y = Math.min(y0, y1);\n", + " var width = Math.abs(x1 - x0);\n", + " var height = Math.abs(y1 - y0);\n", + "\n", + " fig.rubberband_context.clearRect(\n", + " 0,\n", + " 0,\n", + " fig.canvas.width / fig.ratio,\n", + " fig.canvas.height / fig.ratio\n", + " );\n", + "\n", + " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", + " // Updates the figure title.\n", + " fig.header.textContent = msg['label'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", + " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_message = function (fig, msg) {\n", + " fig.message.textContent = msg['message'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", + " // Request the server to send over a new figure.\n", + " fig.send_draw_message();\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", + " fig.image_mode = msg['mode'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", + " for (var key in msg) {\n", + " if (!(key in fig.buttons)) {\n", + " continue;\n", + " }\n", + " fig.buttons[key].disabled = !msg[key];\n", + " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", + " if (msg['mode'] === 'PAN') {\n", + " fig.buttons['Pan'].classList.add('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " } else if (msg['mode'] === 'ZOOM') {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.add('active');\n", + " } else {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Called whenever the canvas gets updated.\n", + " this.send_message('ack', {});\n", + "};\n", + "\n", + "// A function to construct a web socket function for onmessage handling.\n", + "// Called in the figure constructor.\n", + "mpl.figure.prototype._make_on_message_function = function (fig) {\n", + " return function socket_on_message(evt) {\n", + " if (evt.data instanceof Blob) {\n", + " var img = evt.data;\n", + " if (img.type !== 'image/png') {\n", + " /* FIXME: We get \"Resource interpreted as Image but\n", + " * transferred with MIME type text/plain:\" errors on\n", + " * Chrome. But how to set the MIME type? It doesn't seem\n", + " * to be part of the websocket stream */\n", + " img.type = 'image/png';\n", + " }\n", + "\n", + " /* Free the memory for the previous frames */\n", + " if (fig.imageObj.src) {\n", + " (window.URL || window.webkitURL).revokeObjectURL(\n", + " fig.imageObj.src\n", + " );\n", + " }\n", + "\n", + " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", + " img\n", + " );\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " } else if (\n", + " typeof evt.data === 'string' &&\n", + " evt.data.slice(0, 21) === 'data:image/png;base64'\n", + " ) {\n", + " fig.imageObj.src = evt.data;\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " }\n", + "\n", + " var msg = JSON.parse(evt.data);\n", + " var msg_type = msg['type'];\n", + "\n", + " // Call the \"handle_{type}\" callback, which takes\n", + " // the figure and JSON message as its only arguments.\n", + " try {\n", + " var callback = fig['handle_' + msg_type];\n", + " } catch (e) {\n", + " console.log(\n", + " \"No handler for the '\" + msg_type + \"' message type: \",\n", + " msg\n", + " );\n", + " return;\n", + " }\n", + "\n", + " if (callback) {\n", + " try {\n", + " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", + " callback(fig, msg);\n", + " } catch (e) {\n", + " console.log(\n", + " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", + " e,\n", + " e.stack,\n", + " msg\n", + " );\n", + " }\n", + " }\n", + " };\n", + "};\n", + "\n", + "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", + "mpl.findpos = function (e) {\n", + " //this section is from http://www.quirksmode.org/js/events_properties.html\n", + " var targ;\n", + " if (!e) {\n", + " e = window.event;\n", + " }\n", + " if (e.target) {\n", + " targ = e.target;\n", + " } else if (e.srcElement) {\n", + " targ = e.srcElement;\n", + " }\n", + " if (targ.nodeType === 3) {\n", + " // defeat Safari bug\n", + " targ = targ.parentNode;\n", + " }\n", + "\n", + " // pageX,Y are the mouse positions relative to the document\n", + " var boundingRect = targ.getBoundingClientRect();\n", + " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", + " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", + "\n", + " return { x: x, y: y };\n", + "};\n", + "\n", + "/*\n", + " * return a copy of an object with only non-object keys\n", + " * we need this to avoid circular references\n", + " * https://stackoverflow.com/a/24161582/3208463\n", + " */\n", + "function simpleKeys(original) {\n", + " return Object.keys(original).reduce(function (obj, key) {\n", + " if (typeof original[key] !== 'object') {\n", + " obj[key] = original[key];\n", + " }\n", + " return obj;\n", + " }, {});\n", + "}\n", + "\n", + "mpl.figure.prototype.mouse_event = function (event, name) {\n", + " var canvas_pos = mpl.findpos(event);\n", + "\n", + " if (name === 'button_press') {\n", + " this.canvas.focus();\n", + " this.canvas_div.focus();\n", + " }\n", + "\n", + " var x = canvas_pos.x * this.ratio;\n", + " var y = canvas_pos.y * this.ratio;\n", + "\n", + " this.send_message(name, {\n", + " x: x,\n", + " y: y,\n", + " button: event.button,\n", + " step: event.step,\n", + " guiEvent: simpleKeys(event),\n", + " });\n", + "\n", + " /* This prevents the web browser from automatically changing to\n", + " * the text insertion cursor when the button is pressed. We want\n", + " * to control all of the cursor setting manually through the\n", + " * 'cursor' event from matplotlib */\n", + " event.preventDefault();\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", + " // Handle any extra behaviour associated with a key event\n", + "};\n", + "\n", + "mpl.figure.prototype.key_event = function (event, name) {\n", + " // Prevent repeat events\n", + " if (name === 'key_press') {\n", + " if (event.key === this._key) {\n", + " return;\n", + " } else {\n", + " this._key = event.key;\n", + " }\n", + " }\n", + " if (name === 'key_release') {\n", + " this._key = null;\n", + " }\n", + "\n", + " var value = '';\n", + " if (event.ctrlKey && event.key !== 'Control') {\n", + " value += 'ctrl+';\n", + " }\n", + " else if (event.altKey && event.key !== 'Alt') {\n", + " value += 'alt+';\n", + " }\n", + " else if (event.shiftKey && event.key !== 'Shift') {\n", + " value += 'shift+';\n", + " }\n", + "\n", + " value += 'k' + event.key;\n", + "\n", + " this._key_event_extra(event, name);\n", + "\n", + " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", + " if (name === 'download') {\n", + " this.handle_save(this, null);\n", + " } else {\n", + " this.send_message('toolbar_button', { name: name });\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", + " this.message.textContent = tooltip;\n", + "};\n", + "\n", + "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", + "// prettier-ignore\n", + "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", + "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", + "\n", + "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", + "\n", + "mpl.default_extension = \"png\";/* global mpl */\n", + "\n", + "var comm_websocket_adapter = function (comm) {\n", + " // Create a \"websocket\"-like object which calls the given IPython comm\n", + " // object with the appropriate methods. Currently this is a non binary\n", + " // socket, so there is still some room for performance tuning.\n", + " var ws = {};\n", + "\n", + " ws.binaryType = comm.kernel.ws.binaryType;\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " function updateReadyState(_event) {\n", + " if (comm.kernel.ws) {\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " } else {\n", + " ws.readyState = 3; // Closed state.\n", + " }\n", + " }\n", + " comm.kernel.ws.addEventListener('open', updateReadyState);\n", + " comm.kernel.ws.addEventListener('close', updateReadyState);\n", + " comm.kernel.ws.addEventListener('error', updateReadyState);\n", + "\n", + " ws.close = function () {\n", + " comm.close();\n", + " };\n", + " ws.send = function (m) {\n", + " //console.log('sending', m);\n", + " comm.send(m);\n", + " };\n", + " // Register the callback with on_msg.\n", + " comm.on_msg(function (msg) {\n", + " //console.log('receiving', msg['content']['data'], msg);\n", + " var data = msg['content']['data'];\n", + " if (data['blob'] !== undefined) {\n", + " data = {\n", + " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", + " };\n", + " }\n", + " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", + " ws.onmessage(data);\n", + " });\n", + " return ws;\n", + "};\n", + "\n", + "mpl.mpl_figure_comm = function (comm, msg) {\n", + " // This is the function which gets called when the mpl process\n", + " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", + "\n", + " var id = msg.content.data.id;\n", + " // Get hold of the div created by the display call when the Comm\n", + " // socket was opened in Python.\n", + " var element = document.getElementById(id);\n", + " var ws_proxy = comm_websocket_adapter(comm);\n", + "\n", + " function ondownload(figure, _format) {\n", + " window.open(figure.canvas.toDataURL());\n", + " }\n", + "\n", + " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", + "\n", + " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", + " // web socket which is closed, not our websocket->open comm proxy.\n", + " ws_proxy.onopen();\n", + "\n", + " fig.parent_element = element;\n", + " fig.cell_info = mpl.find_output_cell(\"
\");\n", + " if (!fig.cell_info) {\n", + " console.error('Failed to find cell for figure', id, fig);\n", + " return;\n", + " }\n", + " fig.cell_info[0].output_area.element.on(\n", + " 'cleared',\n", + " { fig: fig },\n", + " fig._remove_fig_handler\n", + " );\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_close = function (fig, msg) {\n", + " var width = fig.canvas.width / fig.ratio;\n", + " fig.cell_info[0].output_area.element.off(\n", + " 'cleared',\n", + " fig._remove_fig_handler\n", + " );\n", + " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", + "\n", + " // Update the output cell to use the data from the current canvas.\n", + " fig.push_to_output();\n", + " var dataURL = fig.canvas.toDataURL();\n", + " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", + " // the notebook keyboard shortcuts fail.\n", + " IPython.keyboard_manager.enable();\n", + " fig.parent_element.innerHTML =\n", + " '';\n", + " fig.close_ws(fig, msg);\n", + "};\n", + "\n", + "mpl.figure.prototype.close_ws = function (fig, msg) {\n", + " fig.send_message('closing', msg);\n", + " // fig.ws.close()\n", + "};\n", + "\n", + "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", + " // Turn the data on the canvas into data in the output cell.\n", + " var width = this.canvas.width / this.ratio;\n", + " var dataURL = this.canvas.toDataURL();\n", + " this.cell_info[1]['text/html'] =\n", + " '';\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Tell IPython that the notebook contents must change.\n", + " IPython.notebook.set_dirty(true);\n", + " this.send_message('ack', {});\n", + " var fig = this;\n", + " // Wait a second, then push the new image to the DOM so\n", + " // that it is saved nicely (might be nice to debounce this).\n", + " setTimeout(function () {\n", + " fig.push_to_output();\n", + " }, 1000);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'btn-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " var button;\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " continue;\n", + " }\n", + "\n", + " button = fig.buttons[name] = document.createElement('button');\n", + " button.classList = 'btn btn-default';\n", + " button.href = '#';\n", + " button.title = name;\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message pull-right';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = document.createElement('div');\n", + " buttongrp.classList = 'btn-group inline pull-right';\n", + " button = document.createElement('button');\n", + " button.classList = 'btn btn-mini btn-primary';\n", + " button.href = '#';\n", + " button.title = 'Stop Interaction';\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', function (_evt) {\n", + " fig.handle_close(fig, {});\n", + " });\n", + " button.addEventListener(\n", + " 'mouseover',\n", + " on_mouseover_closure('Stop Interaction')\n", + " );\n", + " buttongrp.appendChild(button);\n", + " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", + " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", + "};\n", + "\n", + "mpl.figure.prototype._remove_fig_handler = function (event) {\n", + " var fig = event.data.fig;\n", + " if (event.target !== this) {\n", + " // Ignore bubbled events from children.\n", + " return;\n", + " }\n", + " fig.close_ws(fig, {});\n", + "};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (el) {\n", + " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (el) {\n", + " // this is important to make the div 'focusable\n", + " el.setAttribute('tabindex', 0);\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " } else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which === 13) {\n", + " this.canvas_div.blur();\n", + " // select the cell after this one\n", + " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", + " IPython.notebook.select(index + 1);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " fig.ondownload(fig, null);\n", + "};\n", + "\n", + "mpl.find_output_cell = function (html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i = 0; i < ncells; i++) {\n", + " var cell = cells[i];\n", + " if (cell.cell_type === 'code') {\n", + " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", + " var data = cell.output_area.outputs[j];\n", + " if (data.data) {\n", + " // IPython >= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] === html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "};\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel !== null) {\n", + " IPython.notebook.kernel.comm_manager.register_target(\n", + " 'matplotlib',\n", + " mpl.mpl_figure_comm\n", + " );\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "plot_temperature(equilibrated_data)" ] @@ -1134,13 +4169,22 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 26, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "INFO:schnetpack.md.data.hdf5_data:Extracting structures...\n", + "100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 20000/20000 [00:02<00:00, 8499.63it/s]\n" + ] + } + ], "source": [ "from ase.io import write\n", "\n", @@ -1172,13 +4216,22 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 27, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "INFO:root:Spectral resolutions: 4.072 [cm^-1]\n", + "INFO:root:Spectral range: 33356.410 [cm^-1]\n" + ] + } + ], "source": [ "from schnetpack.md.data import PowerSpectrum\n", "\n", @@ -1204,13 +4257,991 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 28, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "/* global mpl */\n", + "window.mpl = {};\n", + "\n", + "mpl.get_websocket_type = function () {\n", + " if (typeof WebSocket !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof MozWebSocket !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert(\n", + " 'Your browser does not have WebSocket support. ' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.'\n", + " );\n", + " }\n", + "};\n", + "\n", + "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = this.ws.binaryType !== undefined;\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById('mpl-warnings');\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent =\n", + " 'This browser does not support binary websocket messages. ' +\n", + " 'Performance may be slow.';\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = document.createElement('div');\n", + " this.root.setAttribute('style', 'display: inline-block');\n", + " this._root_extra_style(this.root);\n", + "\n", + " parent_element.appendChild(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message('supports_binary', { value: fig.supports_binary });\n", + " fig.send_message('send_image_mode', {});\n", + " if (fig.ratio !== 1) {\n", + " fig.send_message('set_device_pixel_ratio', {\n", + " device_pixel_ratio: fig.ratio,\n", + " });\n", + " }\n", + " fig.send_message('refresh', {});\n", + " };\n", + "\n", + " this.imageObj.onload = function () {\n", + " if (fig.image_mode === 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function () {\n", + " fig.ws.close();\n", + " };\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "};\n", + "\n", + "mpl.figure.prototype._init_header = function () {\n", + " var titlebar = document.createElement('div');\n", + " titlebar.classList =\n", + " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", + " var titletext = document.createElement('div');\n", + " titletext.classList = 'ui-dialog-title';\n", + " titletext.setAttribute(\n", + " 'style',\n", + " 'width: 100%; text-align: center; padding: 3px;'\n", + " );\n", + " titlebar.appendChild(titletext);\n", + " this.root.appendChild(titlebar);\n", + " this.header = titletext;\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._init_canvas = function () {\n", + " var fig = this;\n", + "\n", + " var canvas_div = (this.canvas_div = document.createElement('div'));\n", + " canvas_div.setAttribute(\n", + " 'style',\n", + " 'border: 1px solid #ddd;' +\n", + " 'box-sizing: content-box;' +\n", + " 'clear: both;' +\n", + " 'min-height: 1px;' +\n", + " 'min-width: 1px;' +\n", + " 'outline: 0;' +\n", + " 'overflow: hidden;' +\n", + " 'position: relative;' +\n", + " 'resize: both;'\n", + " );\n", + "\n", + " function on_keyboard_event_closure(name) {\n", + " return function (event) {\n", + " return fig.key_event(event, name);\n", + " };\n", + " }\n", + "\n", + " canvas_div.addEventListener(\n", + " 'keydown',\n", + " on_keyboard_event_closure('key_press')\n", + " );\n", + " canvas_div.addEventListener(\n", + " 'keyup',\n", + " on_keyboard_event_closure('key_release')\n", + " );\n", + "\n", + " this._canvas_extra_style(canvas_div);\n", + " this.root.appendChild(canvas_div);\n", + "\n", + " var canvas = (this.canvas = document.createElement('canvas'));\n", + " canvas.classList.add('mpl-canvas');\n", + " canvas.setAttribute('style', 'box-sizing: content-box;');\n", + "\n", + " this.context = canvas.getContext('2d');\n", + "\n", + " var backingStore =\n", + " this.context.backingStorePixelRatio ||\n", + " this.context.webkitBackingStorePixelRatio ||\n", + " this.context.mozBackingStorePixelRatio ||\n", + " this.context.msBackingStorePixelRatio ||\n", + " this.context.oBackingStorePixelRatio ||\n", + " this.context.backingStorePixelRatio ||\n", + " 1;\n", + "\n", + " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", + " 'canvas'\n", + " ));\n", + " rubberband_canvas.setAttribute(\n", + " 'style',\n", + " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", + " );\n", + "\n", + " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", + " if (this.ResizeObserver === undefined) {\n", + " if (window.ResizeObserver !== undefined) {\n", + " this.ResizeObserver = window.ResizeObserver;\n", + " } else {\n", + " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", + " this.ResizeObserver = obs.ResizeObserver;\n", + " }\n", + " }\n", + "\n", + " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", + " var nentries = entries.length;\n", + " for (var i = 0; i < nentries; i++) {\n", + " var entry = entries[i];\n", + " var width, height;\n", + " if (entry.contentBoxSize) {\n", + " if (entry.contentBoxSize instanceof Array) {\n", + " // Chrome 84 implements new version of spec.\n", + " width = entry.contentBoxSize[0].inlineSize;\n", + " height = entry.contentBoxSize[0].blockSize;\n", + " } else {\n", + " // Firefox implements old version of spec.\n", + " width = entry.contentBoxSize.inlineSize;\n", + " height = entry.contentBoxSize.blockSize;\n", + " }\n", + " } else {\n", + " // Chrome <84 implements even older version of spec.\n", + " width = entry.contentRect.width;\n", + " height = entry.contentRect.height;\n", + " }\n", + "\n", + " // Keep the size of the canvas and rubber band canvas in sync with\n", + " // the canvas container.\n", + " if (entry.devicePixelContentBoxSize) {\n", + " // Chrome 84 implements new version of spec.\n", + " canvas.setAttribute(\n", + " 'width',\n", + " entry.devicePixelContentBoxSize[0].inlineSize\n", + " );\n", + " canvas.setAttribute(\n", + " 'height',\n", + " entry.devicePixelContentBoxSize[0].blockSize\n", + " );\n", + " } else {\n", + " canvas.setAttribute('width', width * fig.ratio);\n", + " canvas.setAttribute('height', height * fig.ratio);\n", + " }\n", + " canvas.setAttribute(\n", + " 'style',\n", + " 'width: ' + width + 'px; height: ' + height + 'px;'\n", + " );\n", + "\n", + " rubberband_canvas.setAttribute('width', width);\n", + " rubberband_canvas.setAttribute('height', height);\n", + "\n", + " // And update the size in Python. We ignore the initial 0/0 size\n", + " // that occurs as the element is placed into the DOM, which should\n", + " // otherwise not happen due to the minimum size styling.\n", + " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", + " fig.request_resize(width, height);\n", + " }\n", + " }\n", + " });\n", + " this.resizeObserverInstance.observe(canvas_div);\n", + "\n", + " function on_mouse_event_closure(name) {\n", + " return function (event) {\n", + " return fig.mouse_event(event, name);\n", + " };\n", + " }\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mousedown',\n", + " on_mouse_event_closure('button_press')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseup',\n", + " on_mouse_event_closure('button_release')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'dblclick',\n", + " on_mouse_event_closure('dblclick')\n", + " );\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband_canvas.addEventListener(\n", + " 'mousemove',\n", + " on_mouse_event_closure('motion_notify')\n", + " );\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseenter',\n", + " on_mouse_event_closure('figure_enter')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseleave',\n", + " on_mouse_event_closure('figure_leave')\n", + " );\n", + "\n", + " canvas_div.addEventListener('wheel', function (event) {\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " on_mouse_event_closure('scroll')(event);\n", + " });\n", + "\n", + " canvas_div.appendChild(canvas);\n", + " canvas_div.appendChild(rubberband_canvas);\n", + "\n", + " this.rubberband_context = rubberband_canvas.getContext('2d');\n", + " this.rubberband_context.strokeStyle = '#000000';\n", + "\n", + " this._resize_canvas = function (width, height, forward) {\n", + " if (forward) {\n", + " canvas_div.style.width = width + 'px';\n", + " canvas_div.style.height = height + 'px';\n", + " }\n", + " };\n", + "\n", + " // Disable right mouse context menu.\n", + " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", + " event.preventDefault();\n", + " return false;\n", + " });\n", + "\n", + " function set_focus() {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'mpl-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " continue;\n", + " }\n", + "\n", + " var button = (fig.buttons[name] = document.createElement('button'));\n", + " button.classList = 'mpl-widget';\n", + " button.setAttribute('role', 'button');\n", + " button.setAttribute('aria-disabled', 'false');\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + "\n", + " var icon_img = document.createElement('img');\n", + " icon_img.src = '_images/' + image + '.png';\n", + " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", + " icon_img.alt = tooltip;\n", + " button.appendChild(icon_img);\n", + "\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " var fmt_picker = document.createElement('select');\n", + " fmt_picker.classList = 'mpl-widget';\n", + " toolbar.appendChild(fmt_picker);\n", + " this.format_dropdown = fmt_picker;\n", + "\n", + " for (var ind in mpl.extensions) {\n", + " var fmt = mpl.extensions[ind];\n", + " var option = document.createElement('option');\n", + " option.selected = fmt === mpl.default_extension;\n", + " option.innerHTML = fmt;\n", + " fmt_picker.appendChild(option);\n", + " }\n", + "\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "};\n", + "\n", + "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", + " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", + " // which will in turn request a refresh of the image.\n", + " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", + "};\n", + "\n", + "mpl.figure.prototype.send_message = function (type, properties) {\n", + " properties['type'] = type;\n", + " properties['figure_id'] = this.id;\n", + " this.ws.send(JSON.stringify(properties));\n", + "};\n", + "\n", + "mpl.figure.prototype.send_draw_message = function () {\n", + " if (!this.waiting) {\n", + " this.waiting = true;\n", + " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " var format_dropdown = fig.format_dropdown;\n", + " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", + " fig.ondownload(fig, format);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", + " var size = msg['size'];\n", + " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", + " fig._resize_canvas(size[0], size[1], msg['forward']);\n", + " fig.send_message('refresh', {});\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", + " var x0 = msg['x0'] / fig.ratio;\n", + " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", + " var x1 = msg['x1'] / fig.ratio;\n", + " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", + " x0 = Math.floor(x0) + 0.5;\n", + " y0 = Math.floor(y0) + 0.5;\n", + " x1 = Math.floor(x1) + 0.5;\n", + " y1 = Math.floor(y1) + 0.5;\n", + " var min_x = Math.min(x0, x1);\n", + " var min_y = Math.min(y0, y1);\n", + " var width = Math.abs(x1 - x0);\n", + " var height = Math.abs(y1 - y0);\n", + "\n", + " fig.rubberband_context.clearRect(\n", + " 0,\n", + " 0,\n", + " fig.canvas.width / fig.ratio,\n", + " fig.canvas.height / fig.ratio\n", + " );\n", + "\n", + " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", + " // Updates the figure title.\n", + " fig.header.textContent = msg['label'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", + " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_message = function (fig, msg) {\n", + " fig.message.textContent = msg['message'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", + " // Request the server to send over a new figure.\n", + " fig.send_draw_message();\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", + " fig.image_mode = msg['mode'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", + " for (var key in msg) {\n", + " if (!(key in fig.buttons)) {\n", + " continue;\n", + " }\n", + " fig.buttons[key].disabled = !msg[key];\n", + " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", + " if (msg['mode'] === 'PAN') {\n", + " fig.buttons['Pan'].classList.add('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " } else if (msg['mode'] === 'ZOOM') {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.add('active');\n", + " } else {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Called whenever the canvas gets updated.\n", + " this.send_message('ack', {});\n", + "};\n", + "\n", + "// A function to construct a web socket function for onmessage handling.\n", + "// Called in the figure constructor.\n", + "mpl.figure.prototype._make_on_message_function = function (fig) {\n", + " return function socket_on_message(evt) {\n", + " if (evt.data instanceof Blob) {\n", + " var img = evt.data;\n", + " if (img.type !== 'image/png') {\n", + " /* FIXME: We get \"Resource interpreted as Image but\n", + " * transferred with MIME type text/plain:\" errors on\n", + " * Chrome. But how to set the MIME type? It doesn't seem\n", + " * to be part of the websocket stream */\n", + " img.type = 'image/png';\n", + " }\n", + "\n", + " /* Free the memory for the previous frames */\n", + " if (fig.imageObj.src) {\n", + " (window.URL || window.webkitURL).revokeObjectURL(\n", + " fig.imageObj.src\n", + " );\n", + " }\n", + "\n", + " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", + " img\n", + " );\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " } else if (\n", + " typeof evt.data === 'string' &&\n", + " evt.data.slice(0, 21) === 'data:image/png;base64'\n", + " ) {\n", + " fig.imageObj.src = evt.data;\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " }\n", + "\n", + " var msg = JSON.parse(evt.data);\n", + " var msg_type = msg['type'];\n", + "\n", + " // Call the \"handle_{type}\" callback, which takes\n", + " // the figure and JSON message as its only arguments.\n", + " try {\n", + " var callback = fig['handle_' + msg_type];\n", + " } catch (e) {\n", + " console.log(\n", + " \"No handler for the '\" + msg_type + \"' message type: \",\n", + " msg\n", + " );\n", + " return;\n", + " }\n", + "\n", + " if (callback) {\n", + " try {\n", + " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", + " callback(fig, msg);\n", + " } catch (e) {\n", + " console.log(\n", + " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", + " e,\n", + " e.stack,\n", + " msg\n", + " );\n", + " }\n", + " }\n", + " };\n", + "};\n", + "\n", + "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", + "mpl.findpos = function (e) {\n", + " //this section is from http://www.quirksmode.org/js/events_properties.html\n", + " var targ;\n", + " if (!e) {\n", + " e = window.event;\n", + " }\n", + " if (e.target) {\n", + " targ = e.target;\n", + " } else if (e.srcElement) {\n", + " targ = e.srcElement;\n", + " }\n", + " if (targ.nodeType === 3) {\n", + " // defeat Safari bug\n", + " targ = targ.parentNode;\n", + " }\n", + "\n", + " // pageX,Y are the mouse positions relative to the document\n", + " var boundingRect = targ.getBoundingClientRect();\n", + " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", + " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", + "\n", + " return { x: x, y: y };\n", + "};\n", + "\n", + "/*\n", + " * return a copy of an object with only non-object keys\n", + " * we need this to avoid circular references\n", + " * https://stackoverflow.com/a/24161582/3208463\n", + " */\n", + "function simpleKeys(original) {\n", + " return Object.keys(original).reduce(function (obj, key) {\n", + " if (typeof original[key] !== 'object') {\n", + " obj[key] = original[key];\n", + " }\n", + " return obj;\n", + " }, {});\n", + "}\n", + "\n", + "mpl.figure.prototype.mouse_event = function (event, name) {\n", + " var canvas_pos = mpl.findpos(event);\n", + "\n", + " if (name === 'button_press') {\n", + " this.canvas.focus();\n", + " this.canvas_div.focus();\n", + " }\n", + "\n", + " var x = canvas_pos.x * this.ratio;\n", + " var y = canvas_pos.y * this.ratio;\n", + "\n", + " this.send_message(name, {\n", + " x: x,\n", + " y: y,\n", + " button: event.button,\n", + " step: event.step,\n", + " guiEvent: simpleKeys(event),\n", + " });\n", + "\n", + " /* This prevents the web browser from automatically changing to\n", + " * the text insertion cursor when the button is pressed. We want\n", + " * to control all of the cursor setting manually through the\n", + " * 'cursor' event from matplotlib */\n", + " event.preventDefault();\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", + " // Handle any extra behaviour associated with a key event\n", + "};\n", + "\n", + "mpl.figure.prototype.key_event = function (event, name) {\n", + " // Prevent repeat events\n", + " if (name === 'key_press') {\n", + " if (event.key === this._key) {\n", + " return;\n", + " } else {\n", + " this._key = event.key;\n", + " }\n", + " }\n", + " if (name === 'key_release') {\n", + " this._key = null;\n", + " }\n", + "\n", + " var value = '';\n", + " if (event.ctrlKey && event.key !== 'Control') {\n", + " value += 'ctrl+';\n", + " }\n", + " else if (event.altKey && event.key !== 'Alt') {\n", + " value += 'alt+';\n", + " }\n", + " else if (event.shiftKey && event.key !== 'Shift') {\n", + " value += 'shift+';\n", + " }\n", + "\n", + " value += 'k' + event.key;\n", + "\n", + " this._key_event_extra(event, name);\n", + "\n", + " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", + " if (name === 'download') {\n", + " this.handle_save(this, null);\n", + " } else {\n", + " this.send_message('toolbar_button', { name: name });\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", + " this.message.textContent = tooltip;\n", + "};\n", + "\n", + "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", + "// prettier-ignore\n", + "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", + "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", + "\n", + "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", + "\n", + "mpl.default_extension = \"png\";/* global mpl */\n", + "\n", + "var comm_websocket_adapter = function (comm) {\n", + " // Create a \"websocket\"-like object which calls the given IPython comm\n", + " // object with the appropriate methods. Currently this is a non binary\n", + " // socket, so there is still some room for performance tuning.\n", + " var ws = {};\n", + "\n", + " ws.binaryType = comm.kernel.ws.binaryType;\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " function updateReadyState(_event) {\n", + " if (comm.kernel.ws) {\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " } else {\n", + " ws.readyState = 3; // Closed state.\n", + " }\n", + " }\n", + " comm.kernel.ws.addEventListener('open', updateReadyState);\n", + " comm.kernel.ws.addEventListener('close', updateReadyState);\n", + " comm.kernel.ws.addEventListener('error', updateReadyState);\n", + "\n", + " ws.close = function () {\n", + " comm.close();\n", + " };\n", + " ws.send = function (m) {\n", + " //console.log('sending', m);\n", + " comm.send(m);\n", + " };\n", + " // Register the callback with on_msg.\n", + " comm.on_msg(function (msg) {\n", + " //console.log('receiving', msg['content']['data'], msg);\n", + " var data = msg['content']['data'];\n", + " if (data['blob'] !== undefined) {\n", + " data = {\n", + " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", + " };\n", + " }\n", + " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", + " ws.onmessage(data);\n", + " });\n", + " return ws;\n", + "};\n", + "\n", + "mpl.mpl_figure_comm = function (comm, msg) {\n", + " // This is the function which gets called when the mpl process\n", + " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", + "\n", + " var id = msg.content.data.id;\n", + " // Get hold of the div created by the display call when the Comm\n", + " // socket was opened in Python.\n", + " var element = document.getElementById(id);\n", + " var ws_proxy = comm_websocket_adapter(comm);\n", + "\n", + " function ondownload(figure, _format) {\n", + " window.open(figure.canvas.toDataURL());\n", + " }\n", + "\n", + " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", + "\n", + " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", + " // web socket which is closed, not our websocket->open comm proxy.\n", + " ws_proxy.onopen();\n", + "\n", + " fig.parent_element = element;\n", + " fig.cell_info = mpl.find_output_cell(\"
\");\n", + " if (!fig.cell_info) {\n", + " console.error('Failed to find cell for figure', id, fig);\n", + " return;\n", + " }\n", + " fig.cell_info[0].output_area.element.on(\n", + " 'cleared',\n", + " { fig: fig },\n", + " fig._remove_fig_handler\n", + " );\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_close = function (fig, msg) {\n", + " var width = fig.canvas.width / fig.ratio;\n", + " fig.cell_info[0].output_area.element.off(\n", + " 'cleared',\n", + " fig._remove_fig_handler\n", + " );\n", + " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", + "\n", + " // Update the output cell to use the data from the current canvas.\n", + " fig.push_to_output();\n", + " var dataURL = fig.canvas.toDataURL();\n", + " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", + " // the notebook keyboard shortcuts fail.\n", + " IPython.keyboard_manager.enable();\n", + " fig.parent_element.innerHTML =\n", + " '';\n", + " fig.close_ws(fig, msg);\n", + "};\n", + "\n", + "mpl.figure.prototype.close_ws = function (fig, msg) {\n", + " fig.send_message('closing', msg);\n", + " // fig.ws.close()\n", + "};\n", + "\n", + "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", + " // Turn the data on the canvas into data in the output cell.\n", + " var width = this.canvas.width / this.ratio;\n", + " var dataURL = this.canvas.toDataURL();\n", + " this.cell_info[1]['text/html'] =\n", + " '';\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Tell IPython that the notebook contents must change.\n", + " IPython.notebook.set_dirty(true);\n", + " this.send_message('ack', {});\n", + " var fig = this;\n", + " // Wait a second, then push the new image to the DOM so\n", + " // that it is saved nicely (might be nice to debounce this).\n", + " setTimeout(function () {\n", + " fig.push_to_output();\n", + " }, 1000);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'btn-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " var button;\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " continue;\n", + " }\n", + "\n", + " button = fig.buttons[name] = document.createElement('button');\n", + " button.classList = 'btn btn-default';\n", + " button.href = '#';\n", + " button.title = name;\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message pull-right';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = document.createElement('div');\n", + " buttongrp.classList = 'btn-group inline pull-right';\n", + " button = document.createElement('button');\n", + " button.classList = 'btn btn-mini btn-primary';\n", + " button.href = '#';\n", + " button.title = 'Stop Interaction';\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', function (_evt) {\n", + " fig.handle_close(fig, {});\n", + " });\n", + " button.addEventListener(\n", + " 'mouseover',\n", + " on_mouseover_closure('Stop Interaction')\n", + " );\n", + " buttongrp.appendChild(button);\n", + " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", + " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", + "};\n", + "\n", + "mpl.figure.prototype._remove_fig_handler = function (event) {\n", + " var fig = event.data.fig;\n", + " if (event.target !== this) {\n", + " // Ignore bubbled events from children.\n", + " return;\n", + " }\n", + " fig.close_ws(fig, {});\n", + "};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (el) {\n", + " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (el) {\n", + " // this is important to make the div 'focusable\n", + " el.setAttribute('tabindex', 0);\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " } else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which === 13) {\n", + " this.canvas_div.blur();\n", + " // select the cell after this one\n", + " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", + " IPython.notebook.select(index + 1);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " fig.ondownload(fig, null);\n", + "};\n", + "\n", + "mpl.find_output_cell = function (html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i = 0; i < ncells; i++) {\n", + " var cell = cells[i];\n", + " if (cell.cell_type === 'code') {\n", + " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", + " var data = cell.output_area.outputs[j];\n", + " if (data.data) {\n", + " // IPython >= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] === html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "};\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel !== null) {\n", + " IPython.notebook.kernel.comm_manager.register_target(\n", + " 'matplotlib',\n", + " mpl.mpl_figure_comm\n", + " );\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "# Get frequencies and intensities\n", "frequencies, intensities = spectrum.get_spectrum()\n", @@ -1264,7 +5295,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 29, "metadata": { "pycharm": { "name": "#%%\n" @@ -1292,7 +5323,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 30, "metadata": { "pycharm": { "name": "#%%\n" @@ -1337,7 +5368,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 31, "metadata": { "pycharm": { "name": "#%%\n" @@ -1372,7 +5403,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 32, "metadata": { "pycharm": { "name": "#%%\n" @@ -1410,7 +5441,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 33, "metadata": { "pycharm": { "name": "#%%\n" @@ -1437,7 +5468,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 34, "metadata": { "pycharm": { "name": "#%%\n" @@ -1491,7 +5522,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 35, "metadata": { "pycharm": { "name": "#%%\n" @@ -1522,13 +5553,21 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 36, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 50000/50000 [16:02<00:00, 51.96it/s]\n" + ] + } + ], "source": [ "n_steps = 50000\n", "\n", @@ -1552,13 +5591,998 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 37, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "INFO:schnetpack.md.data.hdf5_data:Loaded properties _atomic_numbers, masses, energy_system, _positions, velocities, _cell and energy from mdtut/rpmd_simulation.hdf5\n" + ] + }, + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "/* global mpl */\n", + "window.mpl = {};\n", + "\n", + "mpl.get_websocket_type = function () {\n", + " if (typeof WebSocket !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof MozWebSocket !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert(\n", + " 'Your browser does not have WebSocket support. ' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.'\n", + " );\n", + " }\n", + "};\n", + "\n", + "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = this.ws.binaryType !== undefined;\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById('mpl-warnings');\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent =\n", + " 'This browser does not support binary websocket messages. ' +\n", + " 'Performance may be slow.';\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = document.createElement('div');\n", + " this.root.setAttribute('style', 'display: inline-block');\n", + " this._root_extra_style(this.root);\n", + "\n", + " parent_element.appendChild(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message('supports_binary', { value: fig.supports_binary });\n", + " fig.send_message('send_image_mode', {});\n", + " if (fig.ratio !== 1) {\n", + " fig.send_message('set_device_pixel_ratio', {\n", + " device_pixel_ratio: fig.ratio,\n", + " });\n", + " }\n", + " fig.send_message('refresh', {});\n", + " };\n", + "\n", + " this.imageObj.onload = function () {\n", + " if (fig.image_mode === 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function () {\n", + " fig.ws.close();\n", + " };\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "};\n", + "\n", + "mpl.figure.prototype._init_header = function () {\n", + " var titlebar = document.createElement('div');\n", + " titlebar.classList =\n", + " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", + " var titletext = document.createElement('div');\n", + " titletext.classList = 'ui-dialog-title';\n", + " titletext.setAttribute(\n", + " 'style',\n", + " 'width: 100%; text-align: center; padding: 3px;'\n", + " );\n", + " titlebar.appendChild(titletext);\n", + " this.root.appendChild(titlebar);\n", + " this.header = titletext;\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._init_canvas = function () {\n", + " var fig = this;\n", + "\n", + " var canvas_div = (this.canvas_div = document.createElement('div'));\n", + " canvas_div.setAttribute(\n", + " 'style',\n", + " 'border: 1px solid #ddd;' +\n", + " 'box-sizing: content-box;' +\n", + " 'clear: both;' +\n", + " 'min-height: 1px;' +\n", + " 'min-width: 1px;' +\n", + " 'outline: 0;' +\n", + " 'overflow: hidden;' +\n", + " 'position: relative;' +\n", + " 'resize: both;'\n", + " );\n", + "\n", + " function on_keyboard_event_closure(name) {\n", + " return function (event) {\n", + " return fig.key_event(event, name);\n", + " };\n", + " }\n", + "\n", + " canvas_div.addEventListener(\n", + " 'keydown',\n", + " on_keyboard_event_closure('key_press')\n", + " );\n", + " canvas_div.addEventListener(\n", + " 'keyup',\n", + " on_keyboard_event_closure('key_release')\n", + " );\n", + "\n", + " this._canvas_extra_style(canvas_div);\n", + " this.root.appendChild(canvas_div);\n", + "\n", + " var canvas = (this.canvas = document.createElement('canvas'));\n", + " canvas.classList.add('mpl-canvas');\n", + " canvas.setAttribute('style', 'box-sizing: content-box;');\n", + "\n", + " this.context = canvas.getContext('2d');\n", + "\n", + " var backingStore =\n", + " this.context.backingStorePixelRatio ||\n", + " this.context.webkitBackingStorePixelRatio ||\n", + " this.context.mozBackingStorePixelRatio ||\n", + " this.context.msBackingStorePixelRatio ||\n", + " this.context.oBackingStorePixelRatio ||\n", + " this.context.backingStorePixelRatio ||\n", + " 1;\n", + "\n", + " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", + " 'canvas'\n", + " ));\n", + " rubberband_canvas.setAttribute(\n", + " 'style',\n", + " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", + " );\n", + "\n", + " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", + " if (this.ResizeObserver === undefined) {\n", + " if (window.ResizeObserver !== undefined) {\n", + " this.ResizeObserver = window.ResizeObserver;\n", + " } else {\n", + " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", + " this.ResizeObserver = obs.ResizeObserver;\n", + " }\n", + " }\n", + "\n", + " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", + " var nentries = entries.length;\n", + " for (var i = 0; i < nentries; i++) {\n", + " var entry = entries[i];\n", + " var width, height;\n", + " if (entry.contentBoxSize) {\n", + " if (entry.contentBoxSize instanceof Array) {\n", + " // Chrome 84 implements new version of spec.\n", + " width = entry.contentBoxSize[0].inlineSize;\n", + " height = entry.contentBoxSize[0].blockSize;\n", + " } else {\n", + " // Firefox implements old version of spec.\n", + " width = entry.contentBoxSize.inlineSize;\n", + " height = entry.contentBoxSize.blockSize;\n", + " }\n", + " } else {\n", + " // Chrome <84 implements even older version of spec.\n", + " width = entry.contentRect.width;\n", + " height = entry.contentRect.height;\n", + " }\n", + "\n", + " // Keep the size of the canvas and rubber band canvas in sync with\n", + " // the canvas container.\n", + " if (entry.devicePixelContentBoxSize) {\n", + " // Chrome 84 implements new version of spec.\n", + " canvas.setAttribute(\n", + " 'width',\n", + " entry.devicePixelContentBoxSize[0].inlineSize\n", + " );\n", + " canvas.setAttribute(\n", + " 'height',\n", + " entry.devicePixelContentBoxSize[0].blockSize\n", + " );\n", + " } else {\n", + " canvas.setAttribute('width', width * fig.ratio);\n", + " canvas.setAttribute('height', height * fig.ratio);\n", + " }\n", + " canvas.setAttribute(\n", + " 'style',\n", + " 'width: ' + width + 'px; height: ' + height + 'px;'\n", + " );\n", + "\n", + " rubberband_canvas.setAttribute('width', width);\n", + " rubberband_canvas.setAttribute('height', height);\n", + "\n", + " // And update the size in Python. We ignore the initial 0/0 size\n", + " // that occurs as the element is placed into the DOM, which should\n", + " // otherwise not happen due to the minimum size styling.\n", + " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", + " fig.request_resize(width, height);\n", + " }\n", + " }\n", + " });\n", + " this.resizeObserverInstance.observe(canvas_div);\n", + "\n", + " function on_mouse_event_closure(name) {\n", + " return function (event) {\n", + " return fig.mouse_event(event, name);\n", + " };\n", + " }\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mousedown',\n", + " on_mouse_event_closure('button_press')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseup',\n", + " on_mouse_event_closure('button_release')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'dblclick',\n", + " on_mouse_event_closure('dblclick')\n", + " );\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband_canvas.addEventListener(\n", + " 'mousemove',\n", + " on_mouse_event_closure('motion_notify')\n", + " );\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseenter',\n", + " on_mouse_event_closure('figure_enter')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseleave',\n", + " on_mouse_event_closure('figure_leave')\n", + " );\n", + "\n", + " canvas_div.addEventListener('wheel', function (event) {\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " on_mouse_event_closure('scroll')(event);\n", + " });\n", + "\n", + " canvas_div.appendChild(canvas);\n", + " canvas_div.appendChild(rubberband_canvas);\n", + "\n", + " this.rubberband_context = rubberband_canvas.getContext('2d');\n", + " this.rubberband_context.strokeStyle = '#000000';\n", + "\n", + " this._resize_canvas = function (width, height, forward) {\n", + " if (forward) {\n", + " canvas_div.style.width = width + 'px';\n", + " canvas_div.style.height = height + 'px';\n", + " }\n", + " };\n", + "\n", + " // Disable right mouse context menu.\n", + " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", + " event.preventDefault();\n", + " return false;\n", + " });\n", + "\n", + " function set_focus() {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'mpl-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " continue;\n", + " }\n", + "\n", + " var button = (fig.buttons[name] = document.createElement('button'));\n", + " button.classList = 'mpl-widget';\n", + " button.setAttribute('role', 'button');\n", + " button.setAttribute('aria-disabled', 'false');\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + "\n", + " var icon_img = document.createElement('img');\n", + " icon_img.src = '_images/' + image + '.png';\n", + " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", + " icon_img.alt = tooltip;\n", + " button.appendChild(icon_img);\n", + "\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " var fmt_picker = document.createElement('select');\n", + " fmt_picker.classList = 'mpl-widget';\n", + " toolbar.appendChild(fmt_picker);\n", + " this.format_dropdown = fmt_picker;\n", + "\n", + " for (var ind in mpl.extensions) {\n", + " var fmt = mpl.extensions[ind];\n", + " var option = document.createElement('option');\n", + " option.selected = fmt === mpl.default_extension;\n", + " option.innerHTML = fmt;\n", + " fmt_picker.appendChild(option);\n", + " }\n", + "\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "};\n", + "\n", + "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", + " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", + " // which will in turn request a refresh of the image.\n", + " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", + "};\n", + "\n", + "mpl.figure.prototype.send_message = function (type, properties) {\n", + " properties['type'] = type;\n", + " properties['figure_id'] = this.id;\n", + " this.ws.send(JSON.stringify(properties));\n", + "};\n", + "\n", + "mpl.figure.prototype.send_draw_message = function () {\n", + " if (!this.waiting) {\n", + " this.waiting = true;\n", + " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " var format_dropdown = fig.format_dropdown;\n", + " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", + " fig.ondownload(fig, format);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", + " var size = msg['size'];\n", + " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", + " fig._resize_canvas(size[0], size[1], msg['forward']);\n", + " fig.send_message('refresh', {});\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", + " var x0 = msg['x0'] / fig.ratio;\n", + " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", + " var x1 = msg['x1'] / fig.ratio;\n", + " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", + " x0 = Math.floor(x0) + 0.5;\n", + " y0 = Math.floor(y0) + 0.5;\n", + " x1 = Math.floor(x1) + 0.5;\n", + " y1 = Math.floor(y1) + 0.5;\n", + " var min_x = Math.min(x0, x1);\n", + " var min_y = Math.min(y0, y1);\n", + " var width = Math.abs(x1 - x0);\n", + " var height = Math.abs(y1 - y0);\n", + "\n", + " fig.rubberband_context.clearRect(\n", + " 0,\n", + " 0,\n", + " fig.canvas.width / fig.ratio,\n", + " fig.canvas.height / fig.ratio\n", + " );\n", + "\n", + " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", + " // Updates the figure title.\n", + " fig.header.textContent = msg['label'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", + " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_message = function (fig, msg) {\n", + " fig.message.textContent = msg['message'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", + " // Request the server to send over a new figure.\n", + " fig.send_draw_message();\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", + " fig.image_mode = msg['mode'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", + " for (var key in msg) {\n", + " if (!(key in fig.buttons)) {\n", + " continue;\n", + " }\n", + " fig.buttons[key].disabled = !msg[key];\n", + " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", + " if (msg['mode'] === 'PAN') {\n", + " fig.buttons['Pan'].classList.add('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " } else if (msg['mode'] === 'ZOOM') {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.add('active');\n", + " } else {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Called whenever the canvas gets updated.\n", + " this.send_message('ack', {});\n", + "};\n", + "\n", + "// A function to construct a web socket function for onmessage handling.\n", + "// Called in the figure constructor.\n", + "mpl.figure.prototype._make_on_message_function = function (fig) {\n", + " return function socket_on_message(evt) {\n", + " if (evt.data instanceof Blob) {\n", + " var img = evt.data;\n", + " if (img.type !== 'image/png') {\n", + " /* FIXME: We get \"Resource interpreted as Image but\n", + " * transferred with MIME type text/plain:\" errors on\n", + " * Chrome. But how to set the MIME type? It doesn't seem\n", + " * to be part of the websocket stream */\n", + " img.type = 'image/png';\n", + " }\n", + "\n", + " /* Free the memory for the previous frames */\n", + " if (fig.imageObj.src) {\n", + " (window.URL || window.webkitURL).revokeObjectURL(\n", + " fig.imageObj.src\n", + " );\n", + " }\n", + "\n", + " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", + " img\n", + " );\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " } else if (\n", + " typeof evt.data === 'string' &&\n", + " evt.data.slice(0, 21) === 'data:image/png;base64'\n", + " ) {\n", + " fig.imageObj.src = evt.data;\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " }\n", + "\n", + " var msg = JSON.parse(evt.data);\n", + " var msg_type = msg['type'];\n", + "\n", + " // Call the \"handle_{type}\" callback, which takes\n", + " // the figure and JSON message as its only arguments.\n", + " try {\n", + " var callback = fig['handle_' + msg_type];\n", + " } catch (e) {\n", + " console.log(\n", + " \"No handler for the '\" + msg_type + \"' message type: \",\n", + " msg\n", + " );\n", + " return;\n", + " }\n", + "\n", + " if (callback) {\n", + " try {\n", + " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", + " callback(fig, msg);\n", + " } catch (e) {\n", + " console.log(\n", + " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", + " e,\n", + " e.stack,\n", + " msg\n", + " );\n", + " }\n", + " }\n", + " };\n", + "};\n", + "\n", + "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", + "mpl.findpos = function (e) {\n", + " //this section is from http://www.quirksmode.org/js/events_properties.html\n", + " var targ;\n", + " if (!e) {\n", + " e = window.event;\n", + " }\n", + " if (e.target) {\n", + " targ = e.target;\n", + " } else if (e.srcElement) {\n", + " targ = e.srcElement;\n", + " }\n", + " if (targ.nodeType === 3) {\n", + " // defeat Safari bug\n", + " targ = targ.parentNode;\n", + " }\n", + "\n", + " // pageX,Y are the mouse positions relative to the document\n", + " var boundingRect = targ.getBoundingClientRect();\n", + " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", + " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", + "\n", + " return { x: x, y: y };\n", + "};\n", + "\n", + "/*\n", + " * return a copy of an object with only non-object keys\n", + " * we need this to avoid circular references\n", + " * https://stackoverflow.com/a/24161582/3208463\n", + " */\n", + "function simpleKeys(original) {\n", + " return Object.keys(original).reduce(function (obj, key) {\n", + " if (typeof original[key] !== 'object') {\n", + " obj[key] = original[key];\n", + " }\n", + " return obj;\n", + " }, {});\n", + "}\n", + "\n", + "mpl.figure.prototype.mouse_event = function (event, name) {\n", + " var canvas_pos = mpl.findpos(event);\n", + "\n", + " if (name === 'button_press') {\n", + " this.canvas.focus();\n", + " this.canvas_div.focus();\n", + " }\n", + "\n", + " var x = canvas_pos.x * this.ratio;\n", + " var y = canvas_pos.y * this.ratio;\n", + "\n", + " this.send_message(name, {\n", + " x: x,\n", + " y: y,\n", + " button: event.button,\n", + " step: event.step,\n", + " guiEvent: simpleKeys(event),\n", + " });\n", + "\n", + " /* This prevents the web browser from automatically changing to\n", + " * the text insertion cursor when the button is pressed. We want\n", + " * to control all of the cursor setting manually through the\n", + " * 'cursor' event from matplotlib */\n", + " event.preventDefault();\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", + " // Handle any extra behaviour associated with a key event\n", + "};\n", + "\n", + "mpl.figure.prototype.key_event = function (event, name) {\n", + " // Prevent repeat events\n", + " if (name === 'key_press') {\n", + " if (event.key === this._key) {\n", + " return;\n", + " } else {\n", + " this._key = event.key;\n", + " }\n", + " }\n", + " if (name === 'key_release') {\n", + " this._key = null;\n", + " }\n", + "\n", + " var value = '';\n", + " if (event.ctrlKey && event.key !== 'Control') {\n", + " value += 'ctrl+';\n", + " }\n", + " else if (event.altKey && event.key !== 'Alt') {\n", + " value += 'alt+';\n", + " }\n", + " else if (event.shiftKey && event.key !== 'Shift') {\n", + " value += 'shift+';\n", + " }\n", + "\n", + " value += 'k' + event.key;\n", + "\n", + " this._key_event_extra(event, name);\n", + "\n", + " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", + " if (name === 'download') {\n", + " this.handle_save(this, null);\n", + " } else {\n", + " this.send_message('toolbar_button', { name: name });\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", + " this.message.textContent = tooltip;\n", + "};\n", + "\n", + "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", + "// prettier-ignore\n", + "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", + "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", + "\n", + "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", + "\n", + "mpl.default_extension = \"png\";/* global mpl */\n", + "\n", + "var comm_websocket_adapter = function (comm) {\n", + " // Create a \"websocket\"-like object which calls the given IPython comm\n", + " // object with the appropriate methods. Currently this is a non binary\n", + " // socket, so there is still some room for performance tuning.\n", + " var ws = {};\n", + "\n", + " ws.binaryType = comm.kernel.ws.binaryType;\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " function updateReadyState(_event) {\n", + " if (comm.kernel.ws) {\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " } else {\n", + " ws.readyState = 3; // Closed state.\n", + " }\n", + " }\n", + " comm.kernel.ws.addEventListener('open', updateReadyState);\n", + " comm.kernel.ws.addEventListener('close', updateReadyState);\n", + " comm.kernel.ws.addEventListener('error', updateReadyState);\n", + "\n", + " ws.close = function () {\n", + " comm.close();\n", + " };\n", + " ws.send = function (m) {\n", + " //console.log('sending', m);\n", + " comm.send(m);\n", + " };\n", + " // Register the callback with on_msg.\n", + " comm.on_msg(function (msg) {\n", + " //console.log('receiving', msg['content']['data'], msg);\n", + " var data = msg['content']['data'];\n", + " if (data['blob'] !== undefined) {\n", + " data = {\n", + " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", + " };\n", + " }\n", + " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", + " ws.onmessage(data);\n", + " });\n", + " return ws;\n", + "};\n", + "\n", + "mpl.mpl_figure_comm = function (comm, msg) {\n", + " // This is the function which gets called when the mpl process\n", + " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", + "\n", + " var id = msg.content.data.id;\n", + " // Get hold of the div created by the display call when the Comm\n", + " // socket was opened in Python.\n", + " var element = document.getElementById(id);\n", + " var ws_proxy = comm_websocket_adapter(comm);\n", + "\n", + " function ondownload(figure, _format) {\n", + " window.open(figure.canvas.toDataURL());\n", + " }\n", + "\n", + " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", + "\n", + " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", + " // web socket which is closed, not our websocket->open comm proxy.\n", + " ws_proxy.onopen();\n", + "\n", + " fig.parent_element = element;\n", + " fig.cell_info = mpl.find_output_cell(\"
\");\n", + " if (!fig.cell_info) {\n", + " console.error('Failed to find cell for figure', id, fig);\n", + " return;\n", + " }\n", + " fig.cell_info[0].output_area.element.on(\n", + " 'cleared',\n", + " { fig: fig },\n", + " fig._remove_fig_handler\n", + " );\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_close = function (fig, msg) {\n", + " var width = fig.canvas.width / fig.ratio;\n", + " fig.cell_info[0].output_area.element.off(\n", + " 'cleared',\n", + " fig._remove_fig_handler\n", + " );\n", + " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", + "\n", + " // Update the output cell to use the data from the current canvas.\n", + " fig.push_to_output();\n", + " var dataURL = fig.canvas.toDataURL();\n", + " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", + " // the notebook keyboard shortcuts fail.\n", + " IPython.keyboard_manager.enable();\n", + " fig.parent_element.innerHTML =\n", + " '';\n", + " fig.close_ws(fig, msg);\n", + "};\n", + "\n", + "mpl.figure.prototype.close_ws = function (fig, msg) {\n", + " fig.send_message('closing', msg);\n", + " // fig.ws.close()\n", + "};\n", + "\n", + "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", + " // Turn the data on the canvas into data in the output cell.\n", + " var width = this.canvas.width / this.ratio;\n", + " var dataURL = this.canvas.toDataURL();\n", + " this.cell_info[1]['text/html'] =\n", + " '';\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Tell IPython that the notebook contents must change.\n", + " IPython.notebook.set_dirty(true);\n", + " this.send_message('ack', {});\n", + " var fig = this;\n", + " // Wait a second, then push the new image to the DOM so\n", + " // that it is saved nicely (might be nice to debounce this).\n", + " setTimeout(function () {\n", + " fig.push_to_output();\n", + " }, 1000);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'btn-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " var button;\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " continue;\n", + " }\n", + "\n", + " button = fig.buttons[name] = document.createElement('button');\n", + " button.classList = 'btn btn-default';\n", + " button.href = '#';\n", + " button.title = name;\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message pull-right';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = document.createElement('div');\n", + " buttongrp.classList = 'btn-group inline pull-right';\n", + " button = document.createElement('button');\n", + " button.classList = 'btn btn-mini btn-primary';\n", + " button.href = '#';\n", + " button.title = 'Stop Interaction';\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', function (_evt) {\n", + " fig.handle_close(fig, {});\n", + " });\n", + " button.addEventListener(\n", + " 'mouseover',\n", + " on_mouseover_closure('Stop Interaction')\n", + " );\n", + " buttongrp.appendChild(button);\n", + " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", + " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", + "};\n", + "\n", + "mpl.figure.prototype._remove_fig_handler = function (event) {\n", + " var fig = event.data.fig;\n", + " if (event.target !== this) {\n", + " // Ignore bubbled events from children.\n", + " return;\n", + " }\n", + " fig.close_ws(fig, {});\n", + "};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (el) {\n", + " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (el) {\n", + " // this is important to make the div 'focusable\n", + " el.setAttribute('tabindex', 0);\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " } else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which === 13) {\n", + " this.canvas_div.blur();\n", + " // select the cell after this one\n", + " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", + " IPython.notebook.select(index + 1);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " fig.ondownload(fig, null);\n", + "};\n", + "\n", + "mpl.find_output_cell = function (html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i = 0; i < ncells; i++) {\n", + " var cell = cells[i];\n", + " if (cell.cell_type === 'code') {\n", + " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", + " var data = cell.output_area.outputs[j];\n", + " if (data.data) {\n", + " // IPython >= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] === html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "};\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel !== null) {\n", + " IPython.notebook.kernel.comm_manager.register_target(\n", + " 'matplotlib',\n", + " mpl.mpl_figure_comm\n", + " );\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "rpmd_data = HDF5Loader(rpmd_log_file, skip_initial=25000)\n", "plot_temperature(rpmd_data)" @@ -1577,13 +6601,999 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 38, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "INFO:root:Spectral resolutions: 4.072 [cm^-1]\n", + "INFO:root:Spectral range: 83391.024 [cm^-1]\n" + ] + }, + { + "data": { + "application/javascript": [ + "/* Put everything inside the global mpl namespace */\n", + "/* global mpl */\n", + "window.mpl = {};\n", + "\n", + "mpl.get_websocket_type = function () {\n", + " if (typeof WebSocket !== 'undefined') {\n", + " return WebSocket;\n", + " } else if (typeof MozWebSocket !== 'undefined') {\n", + " return MozWebSocket;\n", + " } else {\n", + " alert(\n", + " 'Your browser does not have WebSocket support. ' +\n", + " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", + " 'Firefox 4 and 5 are also supported but you ' +\n", + " 'have to enable WebSockets in about:config.'\n", + " );\n", + " }\n", + "};\n", + "\n", + "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", + " this.id = figure_id;\n", + "\n", + " this.ws = websocket;\n", + "\n", + " this.supports_binary = this.ws.binaryType !== undefined;\n", + "\n", + " if (!this.supports_binary) {\n", + " var warnings = document.getElementById('mpl-warnings');\n", + " if (warnings) {\n", + " warnings.style.display = 'block';\n", + " warnings.textContent =\n", + " 'This browser does not support binary websocket messages. ' +\n", + " 'Performance may be slow.';\n", + " }\n", + " }\n", + "\n", + " this.imageObj = new Image();\n", + "\n", + " this.context = undefined;\n", + " this.message = undefined;\n", + " this.canvas = undefined;\n", + " this.rubberband_canvas = undefined;\n", + " this.rubberband_context = undefined;\n", + " this.format_dropdown = undefined;\n", + "\n", + " this.image_mode = 'full';\n", + "\n", + " this.root = document.createElement('div');\n", + " this.root.setAttribute('style', 'display: inline-block');\n", + " this._root_extra_style(this.root);\n", + "\n", + " parent_element.appendChild(this.root);\n", + "\n", + " this._init_header(this);\n", + " this._init_canvas(this);\n", + " this._init_toolbar(this);\n", + "\n", + " var fig = this;\n", + "\n", + " this.waiting = false;\n", + "\n", + " this.ws.onopen = function () {\n", + " fig.send_message('supports_binary', { value: fig.supports_binary });\n", + " fig.send_message('send_image_mode', {});\n", + " if (fig.ratio !== 1) {\n", + " fig.send_message('set_device_pixel_ratio', {\n", + " device_pixel_ratio: fig.ratio,\n", + " });\n", + " }\n", + " fig.send_message('refresh', {});\n", + " };\n", + "\n", + " this.imageObj.onload = function () {\n", + " if (fig.image_mode === 'full') {\n", + " // Full images could contain transparency (where diff images\n", + " // almost always do), so we need to clear the canvas so that\n", + " // there is no ghosting.\n", + " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", + " }\n", + " fig.context.drawImage(fig.imageObj, 0, 0);\n", + " };\n", + "\n", + " this.imageObj.onunload = function () {\n", + " fig.ws.close();\n", + " };\n", + "\n", + " this.ws.onmessage = this._make_on_message_function(this);\n", + "\n", + " this.ondownload = ondownload;\n", + "};\n", + "\n", + "mpl.figure.prototype._init_header = function () {\n", + " var titlebar = document.createElement('div');\n", + " titlebar.classList =\n", + " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", + " var titletext = document.createElement('div');\n", + " titletext.classList = 'ui-dialog-title';\n", + " titletext.setAttribute(\n", + " 'style',\n", + " 'width: 100%; text-align: center; padding: 3px;'\n", + " );\n", + " titlebar.appendChild(titletext);\n", + " this.root.appendChild(titlebar);\n", + " this.header = titletext;\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", + "\n", + "mpl.figure.prototype._init_canvas = function () {\n", + " var fig = this;\n", + "\n", + " var canvas_div = (this.canvas_div = document.createElement('div'));\n", + " canvas_div.setAttribute(\n", + " 'style',\n", + " 'border: 1px solid #ddd;' +\n", + " 'box-sizing: content-box;' +\n", + " 'clear: both;' +\n", + " 'min-height: 1px;' +\n", + " 'min-width: 1px;' +\n", + " 'outline: 0;' +\n", + " 'overflow: hidden;' +\n", + " 'position: relative;' +\n", + " 'resize: both;'\n", + " );\n", + "\n", + " function on_keyboard_event_closure(name) {\n", + " return function (event) {\n", + " return fig.key_event(event, name);\n", + " };\n", + " }\n", + "\n", + " canvas_div.addEventListener(\n", + " 'keydown',\n", + " on_keyboard_event_closure('key_press')\n", + " );\n", + " canvas_div.addEventListener(\n", + " 'keyup',\n", + " on_keyboard_event_closure('key_release')\n", + " );\n", + "\n", + " this._canvas_extra_style(canvas_div);\n", + " this.root.appendChild(canvas_div);\n", + "\n", + " var canvas = (this.canvas = document.createElement('canvas'));\n", + " canvas.classList.add('mpl-canvas');\n", + " canvas.setAttribute('style', 'box-sizing: content-box;');\n", + "\n", + " this.context = canvas.getContext('2d');\n", + "\n", + " var backingStore =\n", + " this.context.backingStorePixelRatio ||\n", + " this.context.webkitBackingStorePixelRatio ||\n", + " this.context.mozBackingStorePixelRatio ||\n", + " this.context.msBackingStorePixelRatio ||\n", + " this.context.oBackingStorePixelRatio ||\n", + " this.context.backingStorePixelRatio ||\n", + " 1;\n", + "\n", + " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", + "\n", + " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", + " 'canvas'\n", + " ));\n", + " rubberband_canvas.setAttribute(\n", + " 'style',\n", + " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", + " );\n", + "\n", + " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", + " if (this.ResizeObserver === undefined) {\n", + " if (window.ResizeObserver !== undefined) {\n", + " this.ResizeObserver = window.ResizeObserver;\n", + " } else {\n", + " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", + " this.ResizeObserver = obs.ResizeObserver;\n", + " }\n", + " }\n", + "\n", + " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", + " var nentries = entries.length;\n", + " for (var i = 0; i < nentries; i++) {\n", + " var entry = entries[i];\n", + " var width, height;\n", + " if (entry.contentBoxSize) {\n", + " if (entry.contentBoxSize instanceof Array) {\n", + " // Chrome 84 implements new version of spec.\n", + " width = entry.contentBoxSize[0].inlineSize;\n", + " height = entry.contentBoxSize[0].blockSize;\n", + " } else {\n", + " // Firefox implements old version of spec.\n", + " width = entry.contentBoxSize.inlineSize;\n", + " height = entry.contentBoxSize.blockSize;\n", + " }\n", + " } else {\n", + " // Chrome <84 implements even older version of spec.\n", + " width = entry.contentRect.width;\n", + " height = entry.contentRect.height;\n", + " }\n", + "\n", + " // Keep the size of the canvas and rubber band canvas in sync with\n", + " // the canvas container.\n", + " if (entry.devicePixelContentBoxSize) {\n", + " // Chrome 84 implements new version of spec.\n", + " canvas.setAttribute(\n", + " 'width',\n", + " entry.devicePixelContentBoxSize[0].inlineSize\n", + " );\n", + " canvas.setAttribute(\n", + " 'height',\n", + " entry.devicePixelContentBoxSize[0].blockSize\n", + " );\n", + " } else {\n", + " canvas.setAttribute('width', width * fig.ratio);\n", + " canvas.setAttribute('height', height * fig.ratio);\n", + " }\n", + " canvas.setAttribute(\n", + " 'style',\n", + " 'width: ' + width + 'px; height: ' + height + 'px;'\n", + " );\n", + "\n", + " rubberband_canvas.setAttribute('width', width);\n", + " rubberband_canvas.setAttribute('height', height);\n", + "\n", + " // And update the size in Python. We ignore the initial 0/0 size\n", + " // that occurs as the element is placed into the DOM, which should\n", + " // otherwise not happen due to the minimum size styling.\n", + " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", + " fig.request_resize(width, height);\n", + " }\n", + " }\n", + " });\n", + " this.resizeObserverInstance.observe(canvas_div);\n", + "\n", + " function on_mouse_event_closure(name) {\n", + " return function (event) {\n", + " return fig.mouse_event(event, name);\n", + " };\n", + " }\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mousedown',\n", + " on_mouse_event_closure('button_press')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseup',\n", + " on_mouse_event_closure('button_release')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'dblclick',\n", + " on_mouse_event_closure('dblclick')\n", + " );\n", + " // Throttle sequential mouse events to 1 every 20ms.\n", + " rubberband_canvas.addEventListener(\n", + " 'mousemove',\n", + " on_mouse_event_closure('motion_notify')\n", + " );\n", + "\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseenter',\n", + " on_mouse_event_closure('figure_enter')\n", + " );\n", + " rubberband_canvas.addEventListener(\n", + " 'mouseleave',\n", + " on_mouse_event_closure('figure_leave')\n", + " );\n", + "\n", + " canvas_div.addEventListener('wheel', function (event) {\n", + " if (event.deltaY < 0) {\n", + " event.step = 1;\n", + " } else {\n", + " event.step = -1;\n", + " }\n", + " on_mouse_event_closure('scroll')(event);\n", + " });\n", + "\n", + " canvas_div.appendChild(canvas);\n", + " canvas_div.appendChild(rubberband_canvas);\n", + "\n", + " this.rubberband_context = rubberband_canvas.getContext('2d');\n", + " this.rubberband_context.strokeStyle = '#000000';\n", + "\n", + " this._resize_canvas = function (width, height, forward) {\n", + " if (forward) {\n", + " canvas_div.style.width = width + 'px';\n", + " canvas_div.style.height = height + 'px';\n", + " }\n", + " };\n", + "\n", + " // Disable right mouse context menu.\n", + " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", + " event.preventDefault();\n", + " return false;\n", + " });\n", + "\n", + " function set_focus() {\n", + " canvas.focus();\n", + " canvas_div.focus();\n", + " }\n", + "\n", + " window.setTimeout(set_focus, 100);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'mpl-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'mpl-button-group';\n", + " continue;\n", + " }\n", + "\n", + " var button = (fig.buttons[name] = document.createElement('button'));\n", + " button.classList = 'mpl-widget';\n", + " button.setAttribute('role', 'button');\n", + " button.setAttribute('aria-disabled', 'false');\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + "\n", + " var icon_img = document.createElement('img');\n", + " icon_img.src = '_images/' + image + '.png';\n", + " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", + " icon_img.alt = tooltip;\n", + " button.appendChild(icon_img);\n", + "\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " var fmt_picker = document.createElement('select');\n", + " fmt_picker.classList = 'mpl-widget';\n", + " toolbar.appendChild(fmt_picker);\n", + " this.format_dropdown = fmt_picker;\n", + "\n", + " for (var ind in mpl.extensions) {\n", + " var fmt = mpl.extensions[ind];\n", + " var option = document.createElement('option');\n", + " option.selected = fmt === mpl.default_extension;\n", + " option.innerHTML = fmt;\n", + " fmt_picker.appendChild(option);\n", + " }\n", + "\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "};\n", + "\n", + "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", + " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", + " // which will in turn request a refresh of the image.\n", + " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", + "};\n", + "\n", + "mpl.figure.prototype.send_message = function (type, properties) {\n", + " properties['type'] = type;\n", + " properties['figure_id'] = this.id;\n", + " this.ws.send(JSON.stringify(properties));\n", + "};\n", + "\n", + "mpl.figure.prototype.send_draw_message = function () {\n", + " if (!this.waiting) {\n", + " this.waiting = true;\n", + " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " var format_dropdown = fig.format_dropdown;\n", + " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", + " fig.ondownload(fig, format);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", + " var size = msg['size'];\n", + " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", + " fig._resize_canvas(size[0], size[1], msg['forward']);\n", + " fig.send_message('refresh', {});\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", + " var x0 = msg['x0'] / fig.ratio;\n", + " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", + " var x1 = msg['x1'] / fig.ratio;\n", + " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", + " x0 = Math.floor(x0) + 0.5;\n", + " y0 = Math.floor(y0) + 0.5;\n", + " x1 = Math.floor(x1) + 0.5;\n", + " y1 = Math.floor(y1) + 0.5;\n", + " var min_x = Math.min(x0, x1);\n", + " var min_y = Math.min(y0, y1);\n", + " var width = Math.abs(x1 - x0);\n", + " var height = Math.abs(y1 - y0);\n", + "\n", + " fig.rubberband_context.clearRect(\n", + " 0,\n", + " 0,\n", + " fig.canvas.width / fig.ratio,\n", + " fig.canvas.height / fig.ratio\n", + " );\n", + "\n", + " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", + " // Updates the figure title.\n", + " fig.header.textContent = msg['label'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", + " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_message = function (fig, msg) {\n", + " fig.message.textContent = msg['message'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", + " // Request the server to send over a new figure.\n", + " fig.send_draw_message();\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", + " fig.image_mode = msg['mode'];\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", + " for (var key in msg) {\n", + " if (!(key in fig.buttons)) {\n", + " continue;\n", + " }\n", + " fig.buttons[key].disabled = !msg[key];\n", + " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", + " if (msg['mode'] === 'PAN') {\n", + " fig.buttons['Pan'].classList.add('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " } else if (msg['mode'] === 'ZOOM') {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.add('active');\n", + " } else {\n", + " fig.buttons['Pan'].classList.remove('active');\n", + " fig.buttons['Zoom'].classList.remove('active');\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Called whenever the canvas gets updated.\n", + " this.send_message('ack', {});\n", + "};\n", + "\n", + "// A function to construct a web socket function for onmessage handling.\n", + "// Called in the figure constructor.\n", + "mpl.figure.prototype._make_on_message_function = function (fig) {\n", + " return function socket_on_message(evt) {\n", + " if (evt.data instanceof Blob) {\n", + " var img = evt.data;\n", + " if (img.type !== 'image/png') {\n", + " /* FIXME: We get \"Resource interpreted as Image but\n", + " * transferred with MIME type text/plain:\" errors on\n", + " * Chrome. But how to set the MIME type? It doesn't seem\n", + " * to be part of the websocket stream */\n", + " img.type = 'image/png';\n", + " }\n", + "\n", + " /* Free the memory for the previous frames */\n", + " if (fig.imageObj.src) {\n", + " (window.URL || window.webkitURL).revokeObjectURL(\n", + " fig.imageObj.src\n", + " );\n", + " }\n", + "\n", + " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", + " img\n", + " );\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " } else if (\n", + " typeof evt.data === 'string' &&\n", + " evt.data.slice(0, 21) === 'data:image/png;base64'\n", + " ) {\n", + " fig.imageObj.src = evt.data;\n", + " fig.updated_canvas_event();\n", + " fig.waiting = false;\n", + " return;\n", + " }\n", + "\n", + " var msg = JSON.parse(evt.data);\n", + " var msg_type = msg['type'];\n", + "\n", + " // Call the \"handle_{type}\" callback, which takes\n", + " // the figure and JSON message as its only arguments.\n", + " try {\n", + " var callback = fig['handle_' + msg_type];\n", + " } catch (e) {\n", + " console.log(\n", + " \"No handler for the '\" + msg_type + \"' message type: \",\n", + " msg\n", + " );\n", + " return;\n", + " }\n", + "\n", + " if (callback) {\n", + " try {\n", + " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", + " callback(fig, msg);\n", + " } catch (e) {\n", + " console.log(\n", + " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", + " e,\n", + " e.stack,\n", + " msg\n", + " );\n", + " }\n", + " }\n", + " };\n", + "};\n", + "\n", + "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", + "mpl.findpos = function (e) {\n", + " //this section is from http://www.quirksmode.org/js/events_properties.html\n", + " var targ;\n", + " if (!e) {\n", + " e = window.event;\n", + " }\n", + " if (e.target) {\n", + " targ = e.target;\n", + " } else if (e.srcElement) {\n", + " targ = e.srcElement;\n", + " }\n", + " if (targ.nodeType === 3) {\n", + " // defeat Safari bug\n", + " targ = targ.parentNode;\n", + " }\n", + "\n", + " // pageX,Y are the mouse positions relative to the document\n", + " var boundingRect = targ.getBoundingClientRect();\n", + " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", + " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", + "\n", + " return { x: x, y: y };\n", + "};\n", + "\n", + "/*\n", + " * return a copy of an object with only non-object keys\n", + " * we need this to avoid circular references\n", + " * https://stackoverflow.com/a/24161582/3208463\n", + " */\n", + "function simpleKeys(original) {\n", + " return Object.keys(original).reduce(function (obj, key) {\n", + " if (typeof original[key] !== 'object') {\n", + " obj[key] = original[key];\n", + " }\n", + " return obj;\n", + " }, {});\n", + "}\n", + "\n", + "mpl.figure.prototype.mouse_event = function (event, name) {\n", + " var canvas_pos = mpl.findpos(event);\n", + "\n", + " if (name === 'button_press') {\n", + " this.canvas.focus();\n", + " this.canvas_div.focus();\n", + " }\n", + "\n", + " var x = canvas_pos.x * this.ratio;\n", + " var y = canvas_pos.y * this.ratio;\n", + "\n", + " this.send_message(name, {\n", + " x: x,\n", + " y: y,\n", + " button: event.button,\n", + " step: event.step,\n", + " guiEvent: simpleKeys(event),\n", + " });\n", + "\n", + " /* This prevents the web browser from automatically changing to\n", + " * the text insertion cursor when the button is pressed. We want\n", + " * to control all of the cursor setting manually through the\n", + " * 'cursor' event from matplotlib */\n", + " event.preventDefault();\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", + " // Handle any extra behaviour associated with a key event\n", + "};\n", + "\n", + "mpl.figure.prototype.key_event = function (event, name) {\n", + " // Prevent repeat events\n", + " if (name === 'key_press') {\n", + " if (event.key === this._key) {\n", + " return;\n", + " } else {\n", + " this._key = event.key;\n", + " }\n", + " }\n", + " if (name === 'key_release') {\n", + " this._key = null;\n", + " }\n", + "\n", + " var value = '';\n", + " if (event.ctrlKey && event.key !== 'Control') {\n", + " value += 'ctrl+';\n", + " }\n", + " else if (event.altKey && event.key !== 'Alt') {\n", + " value += 'alt+';\n", + " }\n", + " else if (event.shiftKey && event.key !== 'Shift') {\n", + " value += 'shift+';\n", + " }\n", + "\n", + " value += 'k' + event.key;\n", + "\n", + " this._key_event_extra(event, name);\n", + "\n", + " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", + " return false;\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", + " if (name === 'download') {\n", + " this.handle_save(this, null);\n", + " } else {\n", + " this.send_message('toolbar_button', { name: name });\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", + " this.message.textContent = tooltip;\n", + "};\n", + "\n", + "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", + "// prettier-ignore\n", + "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", + "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", + "\n", + "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", + "\n", + "mpl.default_extension = \"png\";/* global mpl */\n", + "\n", + "var comm_websocket_adapter = function (comm) {\n", + " // Create a \"websocket\"-like object which calls the given IPython comm\n", + " // object with the appropriate methods. Currently this is a non binary\n", + " // socket, so there is still some room for performance tuning.\n", + " var ws = {};\n", + "\n", + " ws.binaryType = comm.kernel.ws.binaryType;\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " function updateReadyState(_event) {\n", + " if (comm.kernel.ws) {\n", + " ws.readyState = comm.kernel.ws.readyState;\n", + " } else {\n", + " ws.readyState = 3; // Closed state.\n", + " }\n", + " }\n", + " comm.kernel.ws.addEventListener('open', updateReadyState);\n", + " comm.kernel.ws.addEventListener('close', updateReadyState);\n", + " comm.kernel.ws.addEventListener('error', updateReadyState);\n", + "\n", + " ws.close = function () {\n", + " comm.close();\n", + " };\n", + " ws.send = function (m) {\n", + " //console.log('sending', m);\n", + " comm.send(m);\n", + " };\n", + " // Register the callback with on_msg.\n", + " comm.on_msg(function (msg) {\n", + " //console.log('receiving', msg['content']['data'], msg);\n", + " var data = msg['content']['data'];\n", + " if (data['blob'] !== undefined) {\n", + " data = {\n", + " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", + " };\n", + " }\n", + " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", + " ws.onmessage(data);\n", + " });\n", + " return ws;\n", + "};\n", + "\n", + "mpl.mpl_figure_comm = function (comm, msg) {\n", + " // This is the function which gets called when the mpl process\n", + " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", + "\n", + " var id = msg.content.data.id;\n", + " // Get hold of the div created by the display call when the Comm\n", + " // socket was opened in Python.\n", + " var element = document.getElementById(id);\n", + " var ws_proxy = comm_websocket_adapter(comm);\n", + "\n", + " function ondownload(figure, _format) {\n", + " window.open(figure.canvas.toDataURL());\n", + " }\n", + "\n", + " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", + "\n", + " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", + " // web socket which is closed, not our websocket->open comm proxy.\n", + " ws_proxy.onopen();\n", + "\n", + " fig.parent_element = element;\n", + " fig.cell_info = mpl.find_output_cell(\"
\");\n", + " if (!fig.cell_info) {\n", + " console.error('Failed to find cell for figure', id, fig);\n", + " return;\n", + " }\n", + " fig.cell_info[0].output_area.element.on(\n", + " 'cleared',\n", + " { fig: fig },\n", + " fig._remove_fig_handler\n", + " );\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_close = function (fig, msg) {\n", + " var width = fig.canvas.width / fig.ratio;\n", + " fig.cell_info[0].output_area.element.off(\n", + " 'cleared',\n", + " fig._remove_fig_handler\n", + " );\n", + " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", + "\n", + " // Update the output cell to use the data from the current canvas.\n", + " fig.push_to_output();\n", + " var dataURL = fig.canvas.toDataURL();\n", + " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", + " // the notebook keyboard shortcuts fail.\n", + " IPython.keyboard_manager.enable();\n", + " fig.parent_element.innerHTML =\n", + " '';\n", + " fig.close_ws(fig, msg);\n", + "};\n", + "\n", + "mpl.figure.prototype.close_ws = function (fig, msg) {\n", + " fig.send_message('closing', msg);\n", + " // fig.ws.close()\n", + "};\n", + "\n", + "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", + " // Turn the data on the canvas into data in the output cell.\n", + " var width = this.canvas.width / this.ratio;\n", + " var dataURL = this.canvas.toDataURL();\n", + " this.cell_info[1]['text/html'] =\n", + " '';\n", + "};\n", + "\n", + "mpl.figure.prototype.updated_canvas_event = function () {\n", + " // Tell IPython that the notebook contents must change.\n", + " IPython.notebook.set_dirty(true);\n", + " this.send_message('ack', {});\n", + " var fig = this;\n", + " // Wait a second, then push the new image to the DOM so\n", + " // that it is saved nicely (might be nice to debounce this).\n", + " setTimeout(function () {\n", + " fig.push_to_output();\n", + " }, 1000);\n", + "};\n", + "\n", + "mpl.figure.prototype._init_toolbar = function () {\n", + " var fig = this;\n", + "\n", + " var toolbar = document.createElement('div');\n", + " toolbar.classList = 'btn-toolbar';\n", + " this.root.appendChild(toolbar);\n", + "\n", + " function on_click_closure(name) {\n", + " return function (_event) {\n", + " return fig.toolbar_button_onclick(name);\n", + " };\n", + " }\n", + "\n", + " function on_mouseover_closure(tooltip) {\n", + " return function (event) {\n", + " if (!event.currentTarget.disabled) {\n", + " return fig.toolbar_button_onmouseover(tooltip);\n", + " }\n", + " };\n", + " }\n", + "\n", + " fig.buttons = {};\n", + " var buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " var button;\n", + " for (var toolbar_ind in mpl.toolbar_items) {\n", + " var name = mpl.toolbar_items[toolbar_ind][0];\n", + " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", + " var image = mpl.toolbar_items[toolbar_ind][2];\n", + " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", + "\n", + " if (!name) {\n", + " /* Instead of a spacer, we start a new button group. */\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + " buttonGroup = document.createElement('div');\n", + " buttonGroup.classList = 'btn-group';\n", + " continue;\n", + " }\n", + "\n", + " button = fig.buttons[name] = document.createElement('button');\n", + " button.classList = 'btn btn-default';\n", + " button.href = '#';\n", + " button.title = name;\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', on_click_closure(method_name));\n", + " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", + " buttonGroup.appendChild(button);\n", + " }\n", + "\n", + " if (buttonGroup.hasChildNodes()) {\n", + " toolbar.appendChild(buttonGroup);\n", + " }\n", + "\n", + " // Add the status bar.\n", + " var status_bar = document.createElement('span');\n", + " status_bar.classList = 'mpl-message pull-right';\n", + " toolbar.appendChild(status_bar);\n", + " this.message = status_bar;\n", + "\n", + " // Add the close button to the window.\n", + " var buttongrp = document.createElement('div');\n", + " buttongrp.classList = 'btn-group inline pull-right';\n", + " button = document.createElement('button');\n", + " button.classList = 'btn btn-mini btn-primary';\n", + " button.href = '#';\n", + " button.title = 'Stop Interaction';\n", + " button.innerHTML = '';\n", + " button.addEventListener('click', function (_evt) {\n", + " fig.handle_close(fig, {});\n", + " });\n", + " button.addEventListener(\n", + " 'mouseover',\n", + " on_mouseover_closure('Stop Interaction')\n", + " );\n", + " buttongrp.appendChild(button);\n", + " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", + " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", + "};\n", + "\n", + "mpl.figure.prototype._remove_fig_handler = function (event) {\n", + " var fig = event.data.fig;\n", + " if (event.target !== this) {\n", + " // Ignore bubbled events from children.\n", + " return;\n", + " }\n", + " fig.close_ws(fig, {});\n", + "};\n", + "\n", + "mpl.figure.prototype._root_extra_style = function (el) {\n", + " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", + "};\n", + "\n", + "mpl.figure.prototype._canvas_extra_style = function (el) {\n", + " // this is important to make the div 'focusable\n", + " el.setAttribute('tabindex', 0);\n", + " // reach out to IPython and tell the keyboard manager to turn it's self\n", + " // off when our div gets focus\n", + "\n", + " // location in version 3\n", + " if (IPython.notebook.keyboard_manager) {\n", + " IPython.notebook.keyboard_manager.register_events(el);\n", + " } else {\n", + " // location in version 2\n", + " IPython.keyboard_manager.register_events(el);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", + " // Check for shift+enter\n", + " if (event.shiftKey && event.which === 13) {\n", + " this.canvas_div.blur();\n", + " // select the cell after this one\n", + " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", + " IPython.notebook.select(index + 1);\n", + " }\n", + "};\n", + "\n", + "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", + " fig.ondownload(fig, null);\n", + "};\n", + "\n", + "mpl.find_output_cell = function (html_output) {\n", + " // Return the cell and output element which can be found *uniquely* in the notebook.\n", + " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", + " // IPython event is triggered only after the cells have been serialised, which for\n", + " // our purposes (turning an active figure into a static one), is too late.\n", + " var cells = IPython.notebook.get_cells();\n", + " var ncells = cells.length;\n", + " for (var i = 0; i < ncells; i++) {\n", + " var cell = cells[i];\n", + " if (cell.cell_type === 'code') {\n", + " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", + " var data = cell.output_area.outputs[j];\n", + " if (data.data) {\n", + " // IPython >= 3 moved mimebundle to data attribute of output\n", + " data = data.data;\n", + " }\n", + " if (data['text/html'] === html_output) {\n", + " return [cell, data, j];\n", + " }\n", + " }\n", + " }\n", + " }\n", + "};\n", + "\n", + "// Register the function which deals with the matplotlib target/channel.\n", + "// The kernel may be null if the page has been refreshed.\n", + "if (IPython.notebook.kernel !== null) {\n", + " IPython.notebook.kernel.comm_manager.register_target(\n", + " 'matplotlib',\n", + " mpl.mpl_figure_comm\n", + " );\n", + "}\n" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], "source": [ "# Initialize the spectrum\n", "rpmd_resolution = int(\n", From 1d74f229ceabfc02580a79e8ec411eef3d1b7062 Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Tue, 27 May 2025 14:20:57 +0200 Subject: [PATCH 04/14] revert old commit & black --- .../tutorial_04_molecular_dynamics.ipynb | 6130 +---------------- src/schnetpack/datasets/mptrj.py | 18 +- 2 files changed, 72 insertions(+), 6076 deletions(-) diff --git a/examples/tutorials/tutorial_04_molecular_dynamics.ipynb b/examples/tutorials/tutorial_04_molecular_dynamics.ipynb index dc1c77f67..5d10edfbb 100644 --- a/examples/tutorials/tutorial_04_molecular_dynamics.ipynb +++ b/examples/tutorials/tutorial_04_molecular_dynamics.ipynb @@ -41,7 +41,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -76,22 +76,13 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/mitx/anaconda3/envs/spkdev/lib/python3.8/site-packages/torchvision/io/image.py:13: UserWarning: Failed to load image Python extension: /home/mitx/anaconda3/envs/spkdev/lib/python3.8/site-packages/torchvision/image.so: undefined symbol: _ZN3c106detail19maybe_wrap_dim_slowEllb\n", - " warn(f\"Failed to load image Python extension: {e}\")\n" - ] - } - ], + "outputs": [], "source": [ "import schnetpack as spk\n", "\n", @@ -162,22 +153,13 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/mitx/anaconda3/envs/spkdev/lib/python3.8/site-packages/torch/nn/modules/lazy.py:178: UserWarning: Lazy modules are a new feature under heavy development so changes to the API or functionality can happen at any moment.\n", - " warnings.warn('Lazy modules are a new feature under heavy development '\n" - ] - } - ], + "outputs": [], "source": [ "from schnetpack.md import System\n", "from ase.io import read\n", @@ -210,7 +192,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -268,7 +250,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -319,7 +301,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -365,25 +347,13 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" - }, - "scrolled": true - }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:schnetpack.md.calculators.schnetpack_calculator:Loading model from /home/mitx/Projects/schnetpack_v2/schnetpack/tests/testdata/md_ethanol.model\n", - "INFO:schnetpack.md.calculators.schnetpack_calculator:Deactivating inference mode for simulation...\n", - "INFO:schnetpack.md.calculators.schnetpack_calculator:Found `AddOffsets` postprocessing module...\n", - "INFO:schnetpack.md.calculators.schnetpack_calculator:Constant offset of -10799.55122728765 per atom will be removed...\n" - ] } - ], + }, + "outputs": [], "source": [ "from schnetpack.md.calculators import SchNetPackCalculator\n", "from schnetpack import properties\n", @@ -416,7 +386,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -442,7 +412,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -482,22 +452,13 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" - }, - "scrolled": true - }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 100/100 [00:00<00:00, 122.97it/s]\n" - ] } - ], + }, + "outputs": [], "source": [ "n_steps = 100\n", "\n", @@ -517,21 +478,13 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 100/100 [00:01<00:00, 83.10it/s]\n" - ] - } - ], + "outputs": [], "source": [ "md_simulator.simulate(n_steps)" ] @@ -549,21 +502,13 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Total number of steps: 200\n" - ] - } - ], + "outputs": [], "source": [ "print(\"Total number of steps:\", md_simulator.step)" ] @@ -636,7 +581,7 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -671,7 +616,7 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -707,7 +652,7 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -762,7 +707,7 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -804,7 +749,7 @@ }, { "cell_type": "code", - "execution_count": 17, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -853,7 +798,7 @@ }, { "cell_type": "code", - "execution_count": 18, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -883,22 +828,13 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" - }, - "scrolled": false - }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 20000/20000 [03:15<00:00, 102.34it/s]\n" - ] } - ], + }, + "outputs": [], "source": [ "n_steps = 20000\n", "\n", @@ -935,21 +871,13 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:schnetpack.md.data.hdf5_data:Loaded properties _atomic_numbers, masses, energy_system, _positions, velocities, _cell and energy from mdtut/simulation.hdf5\n" - ] - } - ], + "outputs": [], "source": [ "from schnetpack.md.data import HDF5Loader\n", "\n", @@ -970,27 +898,13 @@ }, { "cell_type": "code", - "execution_count": 21, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "_atomic_numbers\n", - "masses\n", - "energy_system\n", - "_positions\n", - "velocities\n", - "_cell\n", - "energy\n" - ] - } - ], + "outputs": [], "source": [ "for prop in data.properties:\n", " print(prop)" @@ -1031,998 +945,13 @@ }, { "cell_type": "code", - "execution_count": 22, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Shape: (20000,)\n" - ] - }, - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof MozWebSocket !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert(\n", - " 'Your browser does not have WebSocket support. ' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.'\n", - " );\n", - " }\n", - "};\n", - "\n", - "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = this.ws.binaryType !== undefined;\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById('mpl-warnings');\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent =\n", - " 'This browser does not support binary websocket messages. ' +\n", - " 'Performance may be slow.';\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = document.createElement('div');\n", - " this.root.setAttribute('style', 'display: inline-block');\n", - " this._root_extra_style(this.root);\n", - "\n", - " parent_element.appendChild(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message('supports_binary', { value: fig.supports_binary });\n", - " fig.send_message('send_image_mode', {});\n", - " if (fig.ratio !== 1) {\n", - " fig.send_message('set_device_pixel_ratio', {\n", - " device_pixel_ratio: fig.ratio,\n", - " });\n", - " }\n", - " fig.send_message('refresh', {});\n", - " };\n", - "\n", - " this.imageObj.onload = function () {\n", - " if (fig.image_mode === 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function () {\n", - " fig.ws.close();\n", - " };\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "};\n", - "\n", - "mpl.figure.prototype._init_header = function () {\n", - " var titlebar = document.createElement('div');\n", - " titlebar.classList =\n", - " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", - " var titletext = document.createElement('div');\n", - " titletext.classList = 'ui-dialog-title';\n", - " titletext.setAttribute(\n", - " 'style',\n", - " 'width: 100%; text-align: center; padding: 3px;'\n", - " );\n", - " titlebar.appendChild(titletext);\n", - " this.root.appendChild(titlebar);\n", - " this.header = titletext;\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._init_canvas = function () {\n", - " var fig = this;\n", - "\n", - " var canvas_div = (this.canvas_div = document.createElement('div'));\n", - " canvas_div.setAttribute(\n", - " 'style',\n", - " 'border: 1px solid #ddd;' +\n", - " 'box-sizing: content-box;' +\n", - " 'clear: both;' +\n", - " 'min-height: 1px;' +\n", - " 'min-width: 1px;' +\n", - " 'outline: 0;' +\n", - " 'overflow: hidden;' +\n", - " 'position: relative;' +\n", - " 'resize: both;'\n", - " );\n", - "\n", - " function on_keyboard_event_closure(name) {\n", - " return function (event) {\n", - " return fig.key_event(event, name);\n", - " };\n", - " }\n", - "\n", - " canvas_div.addEventListener(\n", - " 'keydown',\n", - " on_keyboard_event_closure('key_press')\n", - " );\n", - " canvas_div.addEventListener(\n", - " 'keyup',\n", - " on_keyboard_event_closure('key_release')\n", - " );\n", - "\n", - " this._canvas_extra_style(canvas_div);\n", - " this.root.appendChild(canvas_div);\n", - "\n", - " var canvas = (this.canvas = document.createElement('canvas'));\n", - " canvas.classList.add('mpl-canvas');\n", - " canvas.setAttribute('style', 'box-sizing: content-box;');\n", - "\n", - " this.context = canvas.getContext('2d');\n", - "\n", - " var backingStore =\n", - " this.context.backingStorePixelRatio ||\n", - " this.context.webkitBackingStorePixelRatio ||\n", - " this.context.mozBackingStorePixelRatio ||\n", - " this.context.msBackingStorePixelRatio ||\n", - " this.context.oBackingStorePixelRatio ||\n", - " this.context.backingStorePixelRatio ||\n", - " 1;\n", - "\n", - " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", - " 'canvas'\n", - " ));\n", - " rubberband_canvas.setAttribute(\n", - " 'style',\n", - " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", - " );\n", - "\n", - " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", - " if (this.ResizeObserver === undefined) {\n", - " if (window.ResizeObserver !== undefined) {\n", - " this.ResizeObserver = window.ResizeObserver;\n", - " } else {\n", - " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", - " this.ResizeObserver = obs.ResizeObserver;\n", - " }\n", - " }\n", - "\n", - " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", - " var nentries = entries.length;\n", - " for (var i = 0; i < nentries; i++) {\n", - " var entry = entries[i];\n", - " var width, height;\n", - " if (entry.contentBoxSize) {\n", - " if (entry.contentBoxSize instanceof Array) {\n", - " // Chrome 84 implements new version of spec.\n", - " width = entry.contentBoxSize[0].inlineSize;\n", - " height = entry.contentBoxSize[0].blockSize;\n", - " } else {\n", - " // Firefox implements old version of spec.\n", - " width = entry.contentBoxSize.inlineSize;\n", - " height = entry.contentBoxSize.blockSize;\n", - " }\n", - " } else {\n", - " // Chrome <84 implements even older version of spec.\n", - " width = entry.contentRect.width;\n", - " height = entry.contentRect.height;\n", - " }\n", - "\n", - " // Keep the size of the canvas and rubber band canvas in sync with\n", - " // the canvas container.\n", - " if (entry.devicePixelContentBoxSize) {\n", - " // Chrome 84 implements new version of spec.\n", - " canvas.setAttribute(\n", - " 'width',\n", - " entry.devicePixelContentBoxSize[0].inlineSize\n", - " );\n", - " canvas.setAttribute(\n", - " 'height',\n", - " entry.devicePixelContentBoxSize[0].blockSize\n", - " );\n", - " } else {\n", - " canvas.setAttribute('width', width * fig.ratio);\n", - " canvas.setAttribute('height', height * fig.ratio);\n", - " }\n", - " canvas.setAttribute(\n", - " 'style',\n", - " 'width: ' + width + 'px; height: ' + height + 'px;'\n", - " );\n", - "\n", - " rubberband_canvas.setAttribute('width', width);\n", - " rubberband_canvas.setAttribute('height', height);\n", - "\n", - " // And update the size in Python. 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" 'mousemove',\n", - " on_mouse_event_closure('motion_notify')\n", - " );\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseenter',\n", - " on_mouse_event_closure('figure_enter')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseleave',\n", - " on_mouse_event_closure('figure_leave')\n", - " );\n", - "\n", - " canvas_div.addEventListener('wheel', function (event) {\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " on_mouse_event_closure('scroll')(event);\n", - " });\n", - "\n", - " canvas_div.appendChild(canvas);\n", - " canvas_div.appendChild(rubberband_canvas);\n", - "\n", - " this.rubberband_context = rubberband_canvas.getContext('2d');\n", - " this.rubberband_context.strokeStyle = '#000000';\n", - "\n", - " this._resize_canvas = function (width, height, forward) {\n", - " if (forward) {\n", - " canvas_div.style.width = width + 'px';\n", - " canvas_div.style.height = height + 'px';\n", - " }\n", - " };\n", - "\n", - " // Disable right mouse context menu.\n", - " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", - " event.preventDefault();\n", - " return false;\n", - " });\n", - "\n", - " function set_focus() {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'mpl-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " continue;\n", - " }\n", - "\n", - " var button = (fig.buttons[name] = document.createElement('button'));\n", - " button.classList = 'mpl-widget';\n", - " button.setAttribute('role', 'button');\n", - " button.setAttribute('aria-disabled', 'false');\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "%matplotlib notebook\n", "import numpy as np\n", @@ -2082,991 +1011,13 @@ }, { "cell_type": "code", - "execution_count": 23, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof MozWebSocket !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert(\n", - " 'Your browser does not have WebSocket support. ' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.'\n", - " );\n", - " }\n", - "};\n", - "\n", - "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = this.ws.binaryType !== undefined;\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById('mpl-warnings');\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent =\n", - " 'This browser does not support binary websocket messages. ' +\n", - " 'Performance may be slow.';\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = document.createElement('div');\n", - " this.root.setAttribute('style', 'display: inline-block');\n", - " this._root_extra_style(this.root);\n", - "\n", - " parent_element.appendChild(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message('supports_binary', { value: fig.supports_binary });\n", - " fig.send_message('send_image_mode', {});\n", - " if (fig.ratio !== 1) {\n", - " fig.send_message('set_device_pixel_ratio', {\n", - " device_pixel_ratio: fig.ratio,\n", - " });\n", - " }\n", - " fig.send_message('refresh', {});\n", - " };\n", - "\n", - " this.imageObj.onload = function () {\n", - " if (fig.image_mode === 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function () {\n", - " fig.ws.close();\n", - " };\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "};\n", - "\n", - "mpl.figure.prototype._init_header = function () {\n", - " var titlebar = document.createElement('div');\n", - " titlebar.classList =\n", - " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", - " var titletext = document.createElement('div');\n", - " titletext.classList = 'ui-dialog-title';\n", - " titletext.setAttribute(\n", - " 'style',\n", - " 'width: 100%; text-align: center; padding: 3px;'\n", - " );\n", - " titlebar.appendChild(titletext);\n", - " this.root.appendChild(titlebar);\n", - " this.header = titletext;\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._init_canvas = function () {\n", - " var fig = this;\n", - "\n", - " var canvas_div = (this.canvas_div = document.createElement('div'));\n", - " canvas_div.setAttribute(\n", - " 'style',\n", - " 'border: 1px solid #ddd;' +\n", - " 'box-sizing: content-box;' +\n", - " 'clear: both;' +\n", - " 'min-height: 1px;' +\n", - " 'min-width: 1px;' +\n", - " 'outline: 0;' +\n", - " 'overflow: hidden;' +\n", - " 'position: relative;' +\n", - " 'resize: both;'\n", - " );\n", - "\n", - " function on_keyboard_event_closure(name) {\n", - " return function (event) {\n", - " return fig.key_event(event, name);\n", - " };\n", - " }\n", - "\n", - " canvas_div.addEventListener(\n", - " 'keydown',\n", - " on_keyboard_event_closure('key_press')\n", - " );\n", - " canvas_div.addEventListener(\n", - " 'keyup',\n", - " on_keyboard_event_closure('key_release')\n", - " );\n", - "\n", - " this._canvas_extra_style(canvas_div);\n", - " this.root.appendChild(canvas_div);\n", - "\n", - " var canvas = (this.canvas = document.createElement('canvas'));\n", - " canvas.classList.add('mpl-canvas');\n", - " canvas.setAttribute('style', 'box-sizing: content-box;');\n", - "\n", - " this.context = canvas.getContext('2d');\n", - "\n", - " var backingStore =\n", - " this.context.backingStorePixelRatio ||\n", - " this.context.webkitBackingStorePixelRatio ||\n", - " this.context.mozBackingStorePixelRatio ||\n", - " this.context.msBackingStorePixelRatio ||\n", - " this.context.oBackingStorePixelRatio ||\n", - " this.context.backingStorePixelRatio ||\n", - " 1;\n", - "\n", - " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", - " 'canvas'\n", - " ));\n", - " rubberband_canvas.setAttribute(\n", - " 'style',\n", - " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", - " );\n", - "\n", - " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", - " if (this.ResizeObserver === undefined) {\n", - " if (window.ResizeObserver !== undefined) {\n", - " this.ResizeObserver = window.ResizeObserver;\n", - " } else {\n", - " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", - " this.ResizeObserver = obs.ResizeObserver;\n", - " }\n", - " }\n", - "\n", - " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", - " var nentries = entries.length;\n", - " for (var i = 0; i < nentries; i++) {\n", - " var entry = entries[i];\n", - " var width, height;\n", - " if (entry.contentBoxSize) {\n", - " if (entry.contentBoxSize instanceof Array) {\n", - " // Chrome 84 implements new version of spec.\n", - " width = entry.contentBoxSize[0].inlineSize;\n", - " height = entry.contentBoxSize[0].blockSize;\n", - " } else {\n", - " // Firefox implements old version of spec.\n", - " width = entry.contentBoxSize.inlineSize;\n", - " height = entry.contentBoxSize.blockSize;\n", - " }\n", - " } else {\n", - " // Chrome <84 implements even older version of spec.\n", - " width = entry.contentRect.width;\n", - " height = entry.contentRect.height;\n", - " }\n", - "\n", - " // Keep the size of the canvas and rubber band canvas in sync with\n", - " // the canvas container.\n", - " if (entry.devicePixelContentBoxSize) {\n", - " // Chrome 84 implements new version of spec.\n", - " canvas.setAttribute(\n", - " 'width',\n", - " entry.devicePixelContentBoxSize[0].inlineSize\n", - " );\n", - " canvas.setAttribute(\n", - " 'height',\n", - " entry.devicePixelContentBoxSize[0].blockSize\n", - " );\n", - " } else {\n", - " canvas.setAttribute('width', width * fig.ratio);\n", - " canvas.setAttribute('height', height * fig.ratio);\n", - " }\n", - " canvas.setAttribute(\n", - " 'style',\n", - " 'width: ' + width + 'px; height: ' + height + 'px;'\n", - " );\n", - "\n", - " rubberband_canvas.setAttribute('width', width);\n", - " rubberband_canvas.setAttribute('height', height);\n", - "\n", - " // And update the size in Python. We ignore the initial 0/0 size\n", - " // that occurs as the element is placed into the DOM, which should\n", - " // otherwise not happen due to the minimum size styling.\n", - " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", - " fig.request_resize(width, height);\n", - " }\n", - " }\n", - " });\n", - " this.resizeObserverInstance.observe(canvas_div);\n", - "\n", - " function on_mouse_event_closure(name) {\n", - " return function (event) {\n", - " return fig.mouse_event(event, name);\n", - " };\n", - " }\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mousedown',\n", - " on_mouse_event_closure('button_press')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseup',\n", - " on_mouse_event_closure('button_release')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'dblclick',\n", - " on_mouse_event_closure('dblclick')\n", - " );\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband_canvas.addEventListener(\n", - " 'mousemove',\n", - " on_mouse_event_closure('motion_notify')\n", - " );\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseenter',\n", - " on_mouse_event_closure('figure_enter')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseleave',\n", - " on_mouse_event_closure('figure_leave')\n", - " );\n", - "\n", - " canvas_div.addEventListener('wheel', function (event) {\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " on_mouse_event_closure('scroll')(event);\n", - " });\n", - "\n", - " canvas_div.appendChild(canvas);\n", - " canvas_div.appendChild(rubberband_canvas);\n", - "\n", - " this.rubberband_context = rubberband_canvas.getContext('2d');\n", - " this.rubberband_context.strokeStyle = '#000000';\n", - "\n", - " this._resize_canvas = function (width, height, forward) {\n", - " if (forward) {\n", - " canvas_div.style.width = width + 'px';\n", - " canvas_div.style.height = height + 'px';\n", - " }\n", - " };\n", - "\n", - " // Disable right mouse context menu.\n", - " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", - " event.preventDefault();\n", - " return false;\n", - " });\n", - "\n", - " function set_focus() {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'mpl-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " continue;\n", - " }\n", - "\n", - " var button = (fig.buttons[name] = document.createElement('button'));\n", - " button.classList = 'mpl-widget';\n", - " button.setAttribute('role', 'button');\n", - " button.setAttribute('aria-disabled', 'false');\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "import numpy as np\n", "\n", @@ -3116,21 +1067,13 @@ }, { "cell_type": "code", - "execution_count": 24, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:schnetpack.md.data.hdf5_data:Loaded properties _atomic_numbers, masses, energy_system, _positions, velocities, _cell and energy from mdtut/simulation.hdf5\n" - ] - } - ], + "outputs": [], "source": [ "equilibrated_data = HDF5Loader(log_file, skip_initial=10000)" ] @@ -3148,991 +1091,13 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof MozWebSocket !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert(\n", - " 'Your browser does not have WebSocket support. ' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.'\n", - " );\n", - " }\n", - "};\n", - "\n", - "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = this.ws.binaryType !== undefined;\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById('mpl-warnings');\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent =\n", - " 'This browser does not support binary websocket messages. ' +\n", - " 'Performance may be slow.';\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = document.createElement('div');\n", - " this.root.setAttribute('style', 'display: inline-block');\n", - " this._root_extra_style(this.root);\n", - "\n", - " parent_element.appendChild(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message('supports_binary', { value: fig.supports_binary });\n", - " fig.send_message('send_image_mode', {});\n", - " if (fig.ratio !== 1) {\n", - " fig.send_message('set_device_pixel_ratio', {\n", - " device_pixel_ratio: fig.ratio,\n", - " });\n", - " }\n", - " fig.send_message('refresh', {});\n", - " };\n", - "\n", - " this.imageObj.onload = function () {\n", - " if (fig.image_mode === 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function () {\n", - " fig.ws.close();\n", - " };\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "};\n", - "\n", - "mpl.figure.prototype._init_header = function () {\n", - " var titlebar = document.createElement('div');\n", - " titlebar.classList =\n", - " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", - " var titletext = document.createElement('div');\n", - " titletext.classList = 'ui-dialog-title';\n", - " titletext.setAttribute(\n", - " 'style',\n", - " 'width: 100%; text-align: center; padding: 3px;'\n", - " );\n", - " titlebar.appendChild(titletext);\n", - " this.root.appendChild(titlebar);\n", - " this.header = titletext;\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._init_canvas = function () {\n", - " var fig = this;\n", - "\n", - " var canvas_div = (this.canvas_div = document.createElement('div'));\n", - " canvas_div.setAttribute(\n", - " 'style',\n", - " 'border: 1px solid #ddd;' +\n", - " 'box-sizing: content-box;' +\n", - " 'clear: both;' +\n", - " 'min-height: 1px;' +\n", - " 'min-width: 1px;' +\n", - " 'outline: 0;' +\n", - " 'overflow: hidden;' +\n", - " 'position: relative;' +\n", - " 'resize: both;'\n", - " );\n", - "\n", - " function on_keyboard_event_closure(name) {\n", - " return function (event) {\n", - " return fig.key_event(event, name);\n", - " };\n", - " }\n", - "\n", - " canvas_div.addEventListener(\n", - " 'keydown',\n", - " on_keyboard_event_closure('key_press')\n", - " );\n", - " canvas_div.addEventListener(\n", - " 'keyup',\n", - " on_keyboard_event_closure('key_release')\n", - " );\n", - "\n", - " this._canvas_extra_style(canvas_div);\n", - " this.root.appendChild(canvas_div);\n", - "\n", - " var canvas = (this.canvas = document.createElement('canvas'));\n", - " canvas.classList.add('mpl-canvas');\n", - " canvas.setAttribute('style', 'box-sizing: content-box;');\n", - "\n", - " this.context = canvas.getContext('2d');\n", - "\n", - " var backingStore =\n", - " this.context.backingStorePixelRatio ||\n", - " this.context.webkitBackingStorePixelRatio ||\n", - " this.context.mozBackingStorePixelRatio ||\n", - " this.context.msBackingStorePixelRatio ||\n", - " this.context.oBackingStorePixelRatio ||\n", - " this.context.backingStorePixelRatio ||\n", - " 1;\n", - "\n", - " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", - " 'canvas'\n", - " ));\n", - " rubberband_canvas.setAttribute(\n", - " 'style',\n", - " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", - " );\n", - "\n", - " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", - " if (this.ResizeObserver === undefined) {\n", - " if (window.ResizeObserver !== undefined) {\n", - " this.ResizeObserver = window.ResizeObserver;\n", - " } else {\n", - " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", - " this.ResizeObserver = obs.ResizeObserver;\n", - " }\n", - " }\n", - "\n", - " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", - " var nentries = entries.length;\n", - " for (var i = 0; i < nentries; i++) {\n", - " var entry = entries[i];\n", - " var width, height;\n", - " if (entry.contentBoxSize) {\n", - " if (entry.contentBoxSize instanceof Array) {\n", - " // Chrome 84 implements new version of spec.\n", - " width = entry.contentBoxSize[0].inlineSize;\n", - " height = entry.contentBoxSize[0].blockSize;\n", - " } else {\n", - " // Firefox implements old version of spec.\n", - " width = entry.contentBoxSize.inlineSize;\n", - " height = entry.contentBoxSize.blockSize;\n", - " }\n", - " } else {\n", - " // Chrome <84 implements even older version of spec.\n", - " width = entry.contentRect.width;\n", - " height = entry.contentRect.height;\n", - " }\n", - "\n", - " // Keep the size of the canvas and rubber band canvas in sync with\n", - " // the canvas container.\n", - " if (entry.devicePixelContentBoxSize) {\n", - " // Chrome 84 implements new version of spec.\n", - " canvas.setAttribute(\n", - " 'width',\n", - " entry.devicePixelContentBoxSize[0].inlineSize\n", - " );\n", - " canvas.setAttribute(\n", - " 'height',\n", - " entry.devicePixelContentBoxSize[0].blockSize\n", - " );\n", - " } else {\n", - " canvas.setAttribute('width', width * fig.ratio);\n", - " canvas.setAttribute('height', height * fig.ratio);\n", - " }\n", - " canvas.setAttribute(\n", - " 'style',\n", - " 'width: ' + width + 'px; height: ' + height + 'px;'\n", - " );\n", - "\n", - " rubberband_canvas.setAttribute('width', width);\n", - " rubberband_canvas.setAttribute('height', height);\n", - "\n", - " // And update the size in Python. We ignore the initial 0/0 size\n", - " // that occurs as the element is placed into the DOM, which should\n", - " // otherwise not happen due to the minimum size styling.\n", - " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", - " fig.request_resize(width, height);\n", - " }\n", - " }\n", - " });\n", - " this.resizeObserverInstance.observe(canvas_div);\n", - "\n", - " function on_mouse_event_closure(name) {\n", - " return function (event) {\n", - " return fig.mouse_event(event, name);\n", - " };\n", - " }\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mousedown',\n", - " on_mouse_event_closure('button_press')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseup',\n", - " on_mouse_event_closure('button_release')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'dblclick',\n", - " on_mouse_event_closure('dblclick')\n", - " );\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband_canvas.addEventListener(\n", - " 'mousemove',\n", - " on_mouse_event_closure('motion_notify')\n", - " );\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseenter',\n", - " on_mouse_event_closure('figure_enter')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseleave',\n", - " on_mouse_event_closure('figure_leave')\n", - " );\n", - "\n", - " canvas_div.addEventListener('wheel', function (event) {\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " on_mouse_event_closure('scroll')(event);\n", - " });\n", - "\n", - " canvas_div.appendChild(canvas);\n", - " canvas_div.appendChild(rubberband_canvas);\n", - "\n", - " this.rubberband_context = rubberband_canvas.getContext('2d');\n", - " this.rubberband_context.strokeStyle = '#000000';\n", - "\n", - " this._resize_canvas = function (width, height, forward) {\n", - " if (forward) {\n", - " canvas_div.style.width = width + 'px';\n", - " canvas_div.style.height = height + 'px';\n", - " }\n", - " };\n", - "\n", - " // Disable right mouse context menu.\n", - " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", - " event.preventDefault();\n", - " return false;\n", - " });\n", - "\n", - " function set_focus() {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'mpl-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " continue;\n", - " }\n", - "\n", - " var button = (fig.buttons[name] = document.createElement('button'));\n", - " button.classList = 'mpl-widget';\n", - " button.setAttribute('role', 'button');\n", - " button.setAttribute('aria-disabled', 'false');\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "plot_temperature(equilibrated_data)" ] @@ -4169,22 +1134,13 @@ }, { "cell_type": "code", - "execution_count": 26, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:schnetpack.md.data.hdf5_data:Extracting structures...\n", - "100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 20000/20000 [00:02<00:00, 8499.63it/s]\n" - ] - } - ], + "outputs": [], "source": [ "from ase.io import write\n", "\n", @@ -4216,22 +1172,13 @@ }, { "cell_type": "code", - "execution_count": 27, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:root:Spectral resolutions: 4.072 [cm^-1]\n", - "INFO:root:Spectral range: 33356.410 [cm^-1]\n" - ] - } - ], + "outputs": [], "source": [ "from schnetpack.md.data import PowerSpectrum\n", "\n", @@ -4257,991 +1204,13 @@ }, { "cell_type": "code", - "execution_count": 28, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof MozWebSocket !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert(\n", - " 'Your browser does not have WebSocket support. ' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.'\n", - " );\n", - " }\n", - "};\n", - "\n", - "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = this.ws.binaryType !== undefined;\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById('mpl-warnings');\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent =\n", - " 'This browser does not support binary websocket messages. ' +\n", - " 'Performance may be slow.';\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = document.createElement('div');\n", - " this.root.setAttribute('style', 'display: inline-block');\n", - " this._root_extra_style(this.root);\n", - "\n", - " parent_element.appendChild(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message('supports_binary', { value: fig.supports_binary });\n", - " fig.send_message('send_image_mode', {});\n", - " if (fig.ratio !== 1) {\n", - " fig.send_message('set_device_pixel_ratio', {\n", - " device_pixel_ratio: fig.ratio,\n", - " });\n", - " }\n", - " fig.send_message('refresh', {});\n", - " };\n", - "\n", - " this.imageObj.onload = function () {\n", - " if (fig.image_mode === 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function () {\n", - " fig.ws.close();\n", - " };\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "};\n", - "\n", - "mpl.figure.prototype._init_header = function () {\n", - " var titlebar = document.createElement('div');\n", - " titlebar.classList =\n", - " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", - " var titletext = document.createElement('div');\n", - " titletext.classList = 'ui-dialog-title';\n", - " titletext.setAttribute(\n", - " 'style',\n", - " 'width: 100%; text-align: center; padding: 3px;'\n", - " );\n", - " titlebar.appendChild(titletext);\n", - " this.root.appendChild(titlebar);\n", - " this.header = titletext;\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._init_canvas = function () {\n", - " var fig = this;\n", - "\n", - " var canvas_div = (this.canvas_div = document.createElement('div'));\n", - " canvas_div.setAttribute(\n", - " 'style',\n", - " 'border: 1px solid #ddd;' +\n", - " 'box-sizing: content-box;' +\n", - " 'clear: both;' +\n", - " 'min-height: 1px;' +\n", - " 'min-width: 1px;' +\n", - " 'outline: 0;' +\n", - " 'overflow: hidden;' +\n", - " 'position: relative;' +\n", - " 'resize: both;'\n", - " );\n", - "\n", - " function on_keyboard_event_closure(name) {\n", - " return function (event) {\n", - " return fig.key_event(event, name);\n", - " };\n", - " }\n", - "\n", - " canvas_div.addEventListener(\n", - " 'keydown',\n", - " on_keyboard_event_closure('key_press')\n", - " );\n", - " canvas_div.addEventListener(\n", - " 'keyup',\n", - " on_keyboard_event_closure('key_release')\n", - " );\n", - "\n", - " this._canvas_extra_style(canvas_div);\n", - " this.root.appendChild(canvas_div);\n", - "\n", - " var canvas = (this.canvas = document.createElement('canvas'));\n", - " canvas.classList.add('mpl-canvas');\n", - " canvas.setAttribute('style', 'box-sizing: content-box;');\n", - "\n", - " this.context = canvas.getContext('2d');\n", - "\n", - " var backingStore =\n", - " this.context.backingStorePixelRatio ||\n", - " this.context.webkitBackingStorePixelRatio ||\n", - " this.context.mozBackingStorePixelRatio ||\n", - " this.context.msBackingStorePixelRatio ||\n", - " this.context.oBackingStorePixelRatio ||\n", - " this.context.backingStorePixelRatio ||\n", - " 1;\n", - "\n", - " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", - " 'canvas'\n", - " ));\n", - " rubberband_canvas.setAttribute(\n", - " 'style',\n", - " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", - " );\n", - "\n", - " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", - " if (this.ResizeObserver === undefined) {\n", - " if (window.ResizeObserver !== undefined) {\n", - " this.ResizeObserver = window.ResizeObserver;\n", - " } else {\n", - " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", - " this.ResizeObserver = obs.ResizeObserver;\n", - " }\n", - " }\n", - "\n", - " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", - " var nentries = entries.length;\n", - " for (var i = 0; i < nentries; i++) {\n", - " var entry = entries[i];\n", - " var width, height;\n", - " if (entry.contentBoxSize) {\n", - " if (entry.contentBoxSize instanceof Array) {\n", - " // Chrome 84 implements new version of spec.\n", - " width = entry.contentBoxSize[0].inlineSize;\n", - " height = entry.contentBoxSize[0].blockSize;\n", - " } else {\n", - " // Firefox implements old version of spec.\n", - " width = entry.contentBoxSize.inlineSize;\n", - " height = entry.contentBoxSize.blockSize;\n", - " }\n", - " } else {\n", - " // Chrome <84 implements even older version of spec.\n", - " width = entry.contentRect.width;\n", - " height = entry.contentRect.height;\n", - " }\n", - "\n", - " // Keep the size of the canvas and rubber band canvas in sync with\n", - " // the canvas container.\n", - " if (entry.devicePixelContentBoxSize) {\n", - " // Chrome 84 implements new version of spec.\n", - " canvas.setAttribute(\n", - " 'width',\n", - " entry.devicePixelContentBoxSize[0].inlineSize\n", - " );\n", - " canvas.setAttribute(\n", - " 'height',\n", - " entry.devicePixelContentBoxSize[0].blockSize\n", - " );\n", - " } else {\n", - " canvas.setAttribute('width', width * fig.ratio);\n", - " canvas.setAttribute('height', height * fig.ratio);\n", - " }\n", - " canvas.setAttribute(\n", - " 'style',\n", - " 'width: ' + width + 'px; height: ' + height + 'px;'\n", - " );\n", - "\n", - " rubberband_canvas.setAttribute('width', width);\n", - " rubberband_canvas.setAttribute('height', height);\n", - "\n", - " // And update the size in Python. We ignore the initial 0/0 size\n", - " // that occurs as the element is placed into the DOM, which should\n", - " // otherwise not happen due to the minimum size styling.\n", - " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", - " fig.request_resize(width, height);\n", - " }\n", - " }\n", - " });\n", - " this.resizeObserverInstance.observe(canvas_div);\n", - "\n", - " function on_mouse_event_closure(name) {\n", - " return function (event) {\n", - " return fig.mouse_event(event, name);\n", - " };\n", - " }\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mousedown',\n", - " on_mouse_event_closure('button_press')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseup',\n", - " on_mouse_event_closure('button_release')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'dblclick',\n", - " on_mouse_event_closure('dblclick')\n", - " );\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband_canvas.addEventListener(\n", - " 'mousemove',\n", - " on_mouse_event_closure('motion_notify')\n", - " );\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseenter',\n", - " on_mouse_event_closure('figure_enter')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseleave',\n", - " on_mouse_event_closure('figure_leave')\n", - " );\n", - "\n", - " canvas_div.addEventListener('wheel', function (event) {\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " on_mouse_event_closure('scroll')(event);\n", - " });\n", - "\n", - " canvas_div.appendChild(canvas);\n", - " canvas_div.appendChild(rubberband_canvas);\n", - "\n", - " this.rubberband_context = rubberband_canvas.getContext('2d');\n", - " this.rubberband_context.strokeStyle = '#000000';\n", - "\n", - " this._resize_canvas = function (width, height, forward) {\n", - " if (forward) {\n", - " canvas_div.style.width = width + 'px';\n", - " canvas_div.style.height = height + 'px';\n", - " }\n", - " };\n", - "\n", - " // Disable right mouse context menu.\n", - " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", - " event.preventDefault();\n", - " return false;\n", - " });\n", - "\n", - " function set_focus() {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'mpl-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " continue;\n", - " }\n", - "\n", - " var button = (fig.buttons[name] = document.createElement('button'));\n", - " button.classList = 'mpl-widget';\n", - " button.setAttribute('role', 'button');\n", - " button.setAttribute('aria-disabled', 'false');\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "# Get frequencies and intensities\n", "frequencies, intensities = spectrum.get_spectrum()\n", @@ -5295,7 +1264,7 @@ }, { "cell_type": "code", - "execution_count": 29, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5323,7 +1292,7 @@ }, { "cell_type": "code", - "execution_count": 30, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5368,7 +1337,7 @@ }, { "cell_type": "code", - "execution_count": 31, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5403,7 +1372,7 @@ }, { "cell_type": "code", - "execution_count": 32, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5441,7 +1410,7 @@ }, { "cell_type": "code", - "execution_count": 33, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5468,7 +1437,7 @@ }, { "cell_type": "code", - "execution_count": 34, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5522,7 +1491,7 @@ }, { "cell_type": "code", - "execution_count": 35, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" @@ -5553,21 +1522,13 @@ }, { "cell_type": "code", - "execution_count": 36, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 50000/50000 [16:02<00:00, 51.96it/s]\n" - ] - } - ], + "outputs": [], "source": [ "n_steps = 50000\n", "\n", @@ -5591,998 +1552,13 @@ }, { "cell_type": "code", - "execution_count": 37, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:schnetpack.md.data.hdf5_data:Loaded properties _atomic_numbers, masses, energy_system, _positions, velocities, _cell and energy from mdtut/rpmd_simulation.hdf5\n" - ] - }, - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof MozWebSocket !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert(\n", - " 'Your browser does not have WebSocket support. ' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.'\n", - " );\n", - " }\n", - "};\n", - "\n", - "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = this.ws.binaryType !== undefined;\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById('mpl-warnings');\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent =\n", - " 'This browser does not support binary websocket messages. ' +\n", - " 'Performance may be slow.';\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = document.createElement('div');\n", - " this.root.setAttribute('style', 'display: inline-block');\n", - " this._root_extra_style(this.root);\n", - "\n", - " parent_element.appendChild(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message('supports_binary', { value: fig.supports_binary });\n", - " fig.send_message('send_image_mode', {});\n", - " if (fig.ratio !== 1) {\n", - " fig.send_message('set_device_pixel_ratio', {\n", - " device_pixel_ratio: fig.ratio,\n", - " });\n", - " }\n", - " fig.send_message('refresh', {});\n", - " };\n", - "\n", - " this.imageObj.onload = function () {\n", - " if (fig.image_mode === 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function () {\n", - " fig.ws.close();\n", - " };\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "};\n", - "\n", - "mpl.figure.prototype._init_header = function () {\n", - " var titlebar = document.createElement('div');\n", - " titlebar.classList =\n", - " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", - " var titletext = document.createElement('div');\n", - " titletext.classList = 'ui-dialog-title';\n", - " titletext.setAttribute(\n", - " 'style',\n", - " 'width: 100%; text-align: center; padding: 3px;'\n", - " );\n", - " titlebar.appendChild(titletext);\n", - " this.root.appendChild(titlebar);\n", - " this.header = titletext;\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._init_canvas = function () {\n", - " var fig = this;\n", - "\n", - " var canvas_div = (this.canvas_div = document.createElement('div'));\n", - " canvas_div.setAttribute(\n", - " 'style',\n", - " 'border: 1px solid #ddd;' +\n", - " 'box-sizing: content-box;' +\n", - " 'clear: both;' +\n", - " 'min-height: 1px;' +\n", - " 'min-width: 1px;' +\n", - " 'outline: 0;' +\n", - " 'overflow: hidden;' +\n", - " 'position: relative;' +\n", - " 'resize: both;'\n", - " );\n", - "\n", - " function on_keyboard_event_closure(name) {\n", - " return function (event) {\n", - " return fig.key_event(event, name);\n", - " };\n", - " }\n", - "\n", - " canvas_div.addEventListener(\n", - " 'keydown',\n", - " on_keyboard_event_closure('key_press')\n", - " );\n", - " canvas_div.addEventListener(\n", - " 'keyup',\n", - " on_keyboard_event_closure('key_release')\n", - " );\n", - "\n", - " this._canvas_extra_style(canvas_div);\n", - " this.root.appendChild(canvas_div);\n", - "\n", - " var canvas = (this.canvas = document.createElement('canvas'));\n", - " canvas.classList.add('mpl-canvas');\n", - " canvas.setAttribute('style', 'box-sizing: content-box;');\n", - "\n", - " this.context = canvas.getContext('2d');\n", - "\n", - " var backingStore =\n", - " this.context.backingStorePixelRatio ||\n", - " this.context.webkitBackingStorePixelRatio ||\n", - " this.context.mozBackingStorePixelRatio ||\n", - " this.context.msBackingStorePixelRatio ||\n", - " this.context.oBackingStorePixelRatio ||\n", - " this.context.backingStorePixelRatio ||\n", - " 1;\n", - "\n", - " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", - " 'canvas'\n", - " ));\n", - " rubberband_canvas.setAttribute(\n", - " 'style',\n", - " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", - " );\n", - "\n", - " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", - " if (this.ResizeObserver === undefined) {\n", - " if (window.ResizeObserver !== undefined) {\n", - " this.ResizeObserver = window.ResizeObserver;\n", - " } else {\n", - " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", - " this.ResizeObserver = obs.ResizeObserver;\n", - " }\n", - " }\n", - "\n", - " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", - " var nentries = entries.length;\n", - " for (var i = 0; i < nentries; i++) {\n", - " var entry = entries[i];\n", - " var width, height;\n", - " if (entry.contentBoxSize) {\n", - " if (entry.contentBoxSize instanceof Array) {\n", - " // Chrome 84 implements new version of spec.\n", - " width = entry.contentBoxSize[0].inlineSize;\n", - " height = entry.contentBoxSize[0].blockSize;\n", - " } else {\n", - " // Firefox implements old version of spec.\n", - " width = entry.contentBoxSize.inlineSize;\n", - " height = entry.contentBoxSize.blockSize;\n", - " }\n", - " } else {\n", - " // Chrome <84 implements even older version of spec.\n", - " width = entry.contentRect.width;\n", - " height = entry.contentRect.height;\n", - " }\n", - "\n", - " // Keep the size of the canvas and rubber band canvas in sync with\n", - " // the canvas container.\n", - " if (entry.devicePixelContentBoxSize) {\n", - " // Chrome 84 implements new version of spec.\n", - " canvas.setAttribute(\n", - " 'width',\n", - " entry.devicePixelContentBoxSize[0].inlineSize\n", - " );\n", - " canvas.setAttribute(\n", - " 'height',\n", - " entry.devicePixelContentBoxSize[0].blockSize\n", - " );\n", - " } else {\n", - " canvas.setAttribute('width', width * fig.ratio);\n", - " canvas.setAttribute('height', height * fig.ratio);\n", - " }\n", - " canvas.setAttribute(\n", - " 'style',\n", - " 'width: ' + width + 'px; height: ' + height + 'px;'\n", - " );\n", - "\n", - " rubberband_canvas.setAttribute('width', width);\n", - " rubberband_canvas.setAttribute('height', height);\n", - "\n", - " // And update the size in Python. We ignore the initial 0/0 size\n", - " // that occurs as the element is placed into the DOM, which should\n", - " // otherwise not happen due to the minimum size styling.\n", - " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", - " fig.request_resize(width, height);\n", - " }\n", - " }\n", - " });\n", - " this.resizeObserverInstance.observe(canvas_div);\n", - "\n", - " function on_mouse_event_closure(name) {\n", - " return function (event) {\n", - " return fig.mouse_event(event, name);\n", - " };\n", - " }\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mousedown',\n", - " on_mouse_event_closure('button_press')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseup',\n", - " on_mouse_event_closure('button_release')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'dblclick',\n", - " on_mouse_event_closure('dblclick')\n", - " );\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband_canvas.addEventListener(\n", - " 'mousemove',\n", - " on_mouse_event_closure('motion_notify')\n", - " );\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseenter',\n", - " on_mouse_event_closure('figure_enter')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseleave',\n", - " on_mouse_event_closure('figure_leave')\n", - " );\n", - "\n", - " canvas_div.addEventListener('wheel', function (event) {\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " on_mouse_event_closure('scroll')(event);\n", - " });\n", - "\n", - " canvas_div.appendChild(canvas);\n", - " canvas_div.appendChild(rubberband_canvas);\n", - "\n", - " this.rubberband_context = rubberband_canvas.getContext('2d');\n", - " this.rubberband_context.strokeStyle = '#000000';\n", - "\n", - " this._resize_canvas = function (width, height, forward) {\n", - " if (forward) {\n", - " canvas_div.style.width = width + 'px';\n", - " canvas_div.style.height = height + 'px';\n", - " }\n", - " };\n", - "\n", - " // Disable right mouse context menu.\n", - " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", - " event.preventDefault();\n", - " return false;\n", - " });\n", - "\n", - " function set_focus() {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'mpl-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " continue;\n", - " }\n", - "\n", - " var button = (fig.buttons[name] = document.createElement('button'));\n", - " button.classList = 'mpl-widget';\n", - " button.setAttribute('role', 'button');\n", - " button.setAttribute('aria-disabled', 'false');\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "rpmd_data = HDF5Loader(rpmd_log_file, skip_initial=25000)\n", "plot_temperature(rpmd_data)" @@ -6601,999 +1577,13 @@ }, { "cell_type": "code", - "execution_count": 38, + "execution_count": null, "metadata": { "pycharm": { "name": "#%%\n" } }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "INFO:root:Spectral resolutions: 4.072 [cm^-1]\n", - "INFO:root:Spectral range: 83391.024 [cm^-1]\n" - ] - }, - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "/* global mpl */\n", - "window.mpl = {};\n", - "\n", - "mpl.get_websocket_type = function () {\n", - " if (typeof WebSocket !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof MozWebSocket !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert(\n", - " 'Your browser does not have WebSocket support. ' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.'\n", - " );\n", - " }\n", - "};\n", - "\n", - "mpl.figure = function (figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = this.ws.binaryType !== undefined;\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById('mpl-warnings');\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent =\n", - " 'This browser does not support binary websocket messages. ' +\n", - " 'Performance may be slow.';\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = document.createElement('div');\n", - " this.root.setAttribute('style', 'display: inline-block');\n", - " this._root_extra_style(this.root);\n", - "\n", - " parent_element.appendChild(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message('supports_binary', { value: fig.supports_binary });\n", - " fig.send_message('send_image_mode', {});\n", - " if (fig.ratio !== 1) {\n", - " fig.send_message('set_device_pixel_ratio', {\n", - " device_pixel_ratio: fig.ratio,\n", - " });\n", - " }\n", - " fig.send_message('refresh', {});\n", - " };\n", - "\n", - " this.imageObj.onload = function () {\n", - " if (fig.image_mode === 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function () {\n", - " fig.ws.close();\n", - " };\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "};\n", - "\n", - "mpl.figure.prototype._init_header = function () {\n", - " var titlebar = document.createElement('div');\n", - " titlebar.classList =\n", - " 'ui-dialog-titlebar ui-widget-header ui-corner-all ui-helper-clearfix';\n", - " var titletext = document.createElement('div');\n", - " titletext.classList = 'ui-dialog-title';\n", - " titletext.setAttribute(\n", - " 'style',\n", - " 'width: 100%; text-align: center; padding: 3px;'\n", - " );\n", - " titlebar.appendChild(titletext);\n", - " this.root.appendChild(titlebar);\n", - " this.header = titletext;\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (_canvas_div) {};\n", - "\n", - "mpl.figure.prototype._init_canvas = function () {\n", - " var fig = this;\n", - "\n", - " var canvas_div = (this.canvas_div = document.createElement('div'));\n", - " canvas_div.setAttribute(\n", - " 'style',\n", - " 'border: 1px solid #ddd;' +\n", - " 'box-sizing: content-box;' +\n", - " 'clear: both;' +\n", - " 'min-height: 1px;' +\n", - " 'min-width: 1px;' +\n", - " 'outline: 0;' +\n", - " 'overflow: hidden;' +\n", - " 'position: relative;' +\n", - " 'resize: both;'\n", - " );\n", - "\n", - " function on_keyboard_event_closure(name) {\n", - " return function (event) {\n", - " return fig.key_event(event, name);\n", - " };\n", - " }\n", - "\n", - " canvas_div.addEventListener(\n", - " 'keydown',\n", - " on_keyboard_event_closure('key_press')\n", - " );\n", - " canvas_div.addEventListener(\n", - " 'keyup',\n", - " on_keyboard_event_closure('key_release')\n", - " );\n", - "\n", - " this._canvas_extra_style(canvas_div);\n", - " this.root.appendChild(canvas_div);\n", - "\n", - " var canvas = (this.canvas = document.createElement('canvas'));\n", - " canvas.classList.add('mpl-canvas');\n", - " canvas.setAttribute('style', 'box-sizing: content-box;');\n", - "\n", - " this.context = canvas.getContext('2d');\n", - "\n", - " var backingStore =\n", - " this.context.backingStorePixelRatio ||\n", - " this.context.webkitBackingStorePixelRatio ||\n", - " this.context.mozBackingStorePixelRatio ||\n", - " this.context.msBackingStorePixelRatio ||\n", - " this.context.oBackingStorePixelRatio ||\n", - " this.context.backingStorePixelRatio ||\n", - " 1;\n", - "\n", - " this.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband_canvas = (this.rubberband_canvas = document.createElement(\n", - " 'canvas'\n", - " ));\n", - " rubberband_canvas.setAttribute(\n", - " 'style',\n", - " 'box-sizing: content-box; position: absolute; left: 0; top: 0; z-index: 1;'\n", - " );\n", - "\n", - " // Apply a ponyfill if ResizeObserver is not implemented by browser.\n", - " if (this.ResizeObserver === undefined) {\n", - " if (window.ResizeObserver !== undefined) {\n", - " this.ResizeObserver = window.ResizeObserver;\n", - " } else {\n", - " var obs = _JSXTOOLS_RESIZE_OBSERVER({});\n", - " this.ResizeObserver = obs.ResizeObserver;\n", - " }\n", - " }\n", - "\n", - " this.resizeObserverInstance = new this.ResizeObserver(function (entries) {\n", - " var nentries = entries.length;\n", - " for (var i = 0; i < nentries; i++) {\n", - " var entry = entries[i];\n", - " var width, height;\n", - " if (entry.contentBoxSize) {\n", - " if (entry.contentBoxSize instanceof Array) {\n", - " // Chrome 84 implements new version of spec.\n", - " width = entry.contentBoxSize[0].inlineSize;\n", - " height = entry.contentBoxSize[0].blockSize;\n", - " } else {\n", - " // Firefox implements old version of spec.\n", - " width = entry.contentBoxSize.inlineSize;\n", - " height = entry.contentBoxSize.blockSize;\n", - " }\n", - " } else {\n", - " // Chrome <84 implements even older version of spec.\n", - " width = entry.contentRect.width;\n", - " height = entry.contentRect.height;\n", - " }\n", - "\n", - " // Keep the size of the canvas and rubber band canvas in sync with\n", - " // the canvas container.\n", - " if (entry.devicePixelContentBoxSize) {\n", - " // Chrome 84 implements new version of spec.\n", - " canvas.setAttribute(\n", - " 'width',\n", - " entry.devicePixelContentBoxSize[0].inlineSize\n", - " );\n", - " canvas.setAttribute(\n", - " 'height',\n", - " entry.devicePixelContentBoxSize[0].blockSize\n", - " );\n", - " } else {\n", - " canvas.setAttribute('width', width * fig.ratio);\n", - " canvas.setAttribute('height', height * fig.ratio);\n", - " }\n", - " canvas.setAttribute(\n", - " 'style',\n", - " 'width: ' + width + 'px; height: ' + height + 'px;'\n", - " );\n", - "\n", - " rubberband_canvas.setAttribute('width', width);\n", - " rubberband_canvas.setAttribute('height', height);\n", - "\n", - " // And update the size in Python. We ignore the initial 0/0 size\n", - " // that occurs as the element is placed into the DOM, which should\n", - " // otherwise not happen due to the minimum size styling.\n", - " if (fig.ws.readyState == 1 && width != 0 && height != 0) {\n", - " fig.request_resize(width, height);\n", - " }\n", - " }\n", - " });\n", - " this.resizeObserverInstance.observe(canvas_div);\n", - "\n", - " function on_mouse_event_closure(name) {\n", - " return function (event) {\n", - " return fig.mouse_event(event, name);\n", - " };\n", - " }\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mousedown',\n", - " on_mouse_event_closure('button_press')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseup',\n", - " on_mouse_event_closure('button_release')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'dblclick',\n", - " on_mouse_event_closure('dblclick')\n", - " );\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband_canvas.addEventListener(\n", - " 'mousemove',\n", - " on_mouse_event_closure('motion_notify')\n", - " );\n", - "\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseenter',\n", - " on_mouse_event_closure('figure_enter')\n", - " );\n", - " rubberband_canvas.addEventListener(\n", - " 'mouseleave',\n", - " on_mouse_event_closure('figure_leave')\n", - " );\n", - "\n", - " canvas_div.addEventListener('wheel', function (event) {\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " on_mouse_event_closure('scroll')(event);\n", - " });\n", - "\n", - " canvas_div.appendChild(canvas);\n", - " canvas_div.appendChild(rubberband_canvas);\n", - "\n", - " this.rubberband_context = rubberband_canvas.getContext('2d');\n", - " this.rubberband_context.strokeStyle = '#000000';\n", - "\n", - " this._resize_canvas = function (width, height, forward) {\n", - " if (forward) {\n", - " canvas_div.style.width = width + 'px';\n", - " canvas_div.style.height = height + 'px';\n", - " }\n", - " };\n", - "\n", - " // Disable right mouse context menu.\n", - " this.rubberband_canvas.addEventListener('contextmenu', function (_e) {\n", - " event.preventDefault();\n", - " return false;\n", - " });\n", - "\n", - " function set_focus() {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'mpl-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'mpl-button-group';\n", - " continue;\n", - " }\n", - "\n", - " var button = (fig.buttons[name] = document.createElement('button'));\n", - " button.classList = 'mpl-widget';\n", - " button.setAttribute('role', 'button');\n", - " button.setAttribute('aria-disabled', 'false');\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - "\n", - " var icon_img = document.createElement('img');\n", - " icon_img.src = '_images/' + image + '.png';\n", - " icon_img.srcset = '_images/' + image + '_large.png 2x';\n", - " icon_img.alt = tooltip;\n", - " button.appendChild(icon_img);\n", - "\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " var fmt_picker = document.createElement('select');\n", - " fmt_picker.classList = 'mpl-widget';\n", - " toolbar.appendChild(fmt_picker);\n", - " this.format_dropdown = fmt_picker;\n", - "\n", - " for (var ind in mpl.extensions) {\n", - " var fmt = mpl.extensions[ind];\n", - " var option = document.createElement('option');\n", - " option.selected = fmt === mpl.default_extension;\n", - " option.innerHTML = fmt;\n", - " fmt_picker.appendChild(option);\n", - " }\n", - "\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "};\n", - "\n", - "mpl.figure.prototype.request_resize = function (x_pixels, y_pixels) {\n", - " // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n", - " // which will in turn request a refresh of the image.\n", - " this.send_message('resize', { width: x_pixels, height: y_pixels });\n", - "};\n", - "\n", - "mpl.figure.prototype.send_message = function (type, properties) {\n", - " properties['type'] = type;\n", - " properties['figure_id'] = this.id;\n", - " this.ws.send(JSON.stringify(properties));\n", - "};\n", - "\n", - "mpl.figure.prototype.send_draw_message = function () {\n", - " if (!this.waiting) {\n", - " this.waiting = true;\n", - " this.ws.send(JSON.stringify({ type: 'draw', figure_id: this.id }));\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " var format_dropdown = fig.format_dropdown;\n", - " var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n", - " fig.ondownload(fig, format);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_resize = function (fig, msg) {\n", - " var size = msg['size'];\n", - " if (size[0] !== fig.canvas.width || size[1] !== fig.canvas.height) {\n", - " fig._resize_canvas(size[0], size[1], msg['forward']);\n", - " fig.send_message('refresh', {});\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_rubberband = function (fig, msg) {\n", - " var x0 = msg['x0'] / fig.ratio;\n", - " var y0 = (fig.canvas.height - msg['y0']) / fig.ratio;\n", - " var x1 = msg['x1'] / fig.ratio;\n", - " var y1 = (fig.canvas.height - msg['y1']) / fig.ratio;\n", - " x0 = Math.floor(x0) + 0.5;\n", - " y0 = Math.floor(y0) + 0.5;\n", - " x1 = Math.floor(x1) + 0.5;\n", - " y1 = Math.floor(y1) + 0.5;\n", - " var min_x = Math.min(x0, x1);\n", - " var min_y = Math.min(y0, y1);\n", - " var width = Math.abs(x1 - x0);\n", - " var height = Math.abs(y1 - y0);\n", - "\n", - " fig.rubberband_context.clearRect(\n", - " 0,\n", - " 0,\n", - " fig.canvas.width / fig.ratio,\n", - " fig.canvas.height / fig.ratio\n", - " );\n", - "\n", - " fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_figure_label = function (fig, msg) {\n", - " // Updates the figure title.\n", - " fig.header.textContent = msg['label'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_cursor = function (fig, msg) {\n", - " fig.rubberband_canvas.style.cursor = msg['cursor'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_message = function (fig, msg) {\n", - " fig.message.textContent = msg['message'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_draw = function (fig, _msg) {\n", - " // Request the server to send over a new figure.\n", - " fig.send_draw_message();\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_image_mode = function (fig, msg) {\n", - " fig.image_mode = msg['mode'];\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_history_buttons = function (fig, msg) {\n", - " for (var key in msg) {\n", - " if (!(key in fig.buttons)) {\n", - " continue;\n", - " }\n", - " fig.buttons[key].disabled = !msg[key];\n", - " fig.buttons[key].setAttribute('aria-disabled', !msg[key]);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_navigate_mode = function (fig, msg) {\n", - " if (msg['mode'] === 'PAN') {\n", - " fig.buttons['Pan'].classList.add('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " } else if (msg['mode'] === 'ZOOM') {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.add('active');\n", - " } else {\n", - " fig.buttons['Pan'].classList.remove('active');\n", - " fig.buttons['Zoom'].classList.remove('active');\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Called whenever the canvas gets updated.\n", - " this.send_message('ack', {});\n", - "};\n", - "\n", - "// A function to construct a web socket function for onmessage handling.\n", - "// Called in the figure constructor.\n", - "mpl.figure.prototype._make_on_message_function = function (fig) {\n", - " return function socket_on_message(evt) {\n", - " if (evt.data instanceof Blob) {\n", - " var img = evt.data;\n", - " if (img.type !== 'image/png') {\n", - " /* FIXME: We get \"Resource interpreted as Image but\n", - " * transferred with MIME type text/plain:\" errors on\n", - " * Chrome. But how to set the MIME type? It doesn't seem\n", - " * to be part of the websocket stream */\n", - " img.type = 'image/png';\n", - " }\n", - "\n", - " /* Free the memory for the previous frames */\n", - " if (fig.imageObj.src) {\n", - " (window.URL || window.webkitURL).revokeObjectURL(\n", - " fig.imageObj.src\n", - " );\n", - " }\n", - "\n", - " fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n", - " img\n", - " );\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " } else if (\n", - " typeof evt.data === 'string' &&\n", - " evt.data.slice(0, 21) === 'data:image/png;base64'\n", - " ) {\n", - " fig.imageObj.src = evt.data;\n", - " fig.updated_canvas_event();\n", - " fig.waiting = false;\n", - " return;\n", - " }\n", - "\n", - " var msg = JSON.parse(evt.data);\n", - " var msg_type = msg['type'];\n", - "\n", - " // Call the \"handle_{type}\" callback, which takes\n", - " // the figure and JSON message as its only arguments.\n", - " try {\n", - " var callback = fig['handle_' + msg_type];\n", - " } catch (e) {\n", - " console.log(\n", - " \"No handler for the '\" + msg_type + \"' message type: \",\n", - " msg\n", - " );\n", - " return;\n", - " }\n", - "\n", - " if (callback) {\n", - " try {\n", - " // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n", - " callback(fig, msg);\n", - " } catch (e) {\n", - " console.log(\n", - " \"Exception inside the 'handler_\" + msg_type + \"' callback:\",\n", - " e,\n", - " e.stack,\n", - " msg\n", - " );\n", - " }\n", - " }\n", - " };\n", - "};\n", - "\n", - "// from https://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n", - "mpl.findpos = function (e) {\n", - " //this section is from http://www.quirksmode.org/js/events_properties.html\n", - " var targ;\n", - " if (!e) {\n", - " e = window.event;\n", - " }\n", - " if (e.target) {\n", - " targ = e.target;\n", - " } else if (e.srcElement) {\n", - " targ = e.srcElement;\n", - " }\n", - " if (targ.nodeType === 3) {\n", - " // defeat Safari bug\n", - " targ = targ.parentNode;\n", - " }\n", - "\n", - " // pageX,Y are the mouse positions relative to the document\n", - " var boundingRect = targ.getBoundingClientRect();\n", - " var x = e.pageX - (boundingRect.left + document.body.scrollLeft);\n", - " var y = e.pageY - (boundingRect.top + document.body.scrollTop);\n", - "\n", - " return { x: x, y: y };\n", - "};\n", - "\n", - "/*\n", - " * return a copy of an object with only non-object keys\n", - " * we need this to avoid circular references\n", - " * https://stackoverflow.com/a/24161582/3208463\n", - " */\n", - "function simpleKeys(original) {\n", - " return Object.keys(original).reduce(function (obj, key) {\n", - " if (typeof original[key] !== 'object') {\n", - " obj[key] = original[key];\n", - " }\n", - " return obj;\n", - " }, {});\n", - "}\n", - "\n", - "mpl.figure.prototype.mouse_event = function (event, name) {\n", - " var canvas_pos = mpl.findpos(event);\n", - "\n", - " if (name === 'button_press') {\n", - " this.canvas.focus();\n", - " this.canvas_div.focus();\n", - " }\n", - "\n", - " var x = canvas_pos.x * this.ratio;\n", - " var y = canvas_pos.y * this.ratio;\n", - "\n", - " this.send_message(name, {\n", - " x: x,\n", - " y: y,\n", - " button: event.button,\n", - " step: event.step,\n", - " guiEvent: simpleKeys(event),\n", - " });\n", - "\n", - " /* This prevents the web browser from automatically changing to\n", - " * the text insertion cursor when the button is pressed. We want\n", - " * to control all of the cursor setting manually through the\n", - " * 'cursor' event from matplotlib */\n", - " event.preventDefault();\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (_event, _name) {\n", - " // Handle any extra behaviour associated with a key event\n", - "};\n", - "\n", - "mpl.figure.prototype.key_event = function (event, name) {\n", - " // Prevent repeat events\n", - " if (name === 'key_press') {\n", - " if (event.key === this._key) {\n", - " return;\n", - " } else {\n", - " this._key = event.key;\n", - " }\n", - " }\n", - " if (name === 'key_release') {\n", - " this._key = null;\n", - " }\n", - "\n", - " var value = '';\n", - " if (event.ctrlKey && event.key !== 'Control') {\n", - " value += 'ctrl+';\n", - " }\n", - " else if (event.altKey && event.key !== 'Alt') {\n", - " value += 'alt+';\n", - " }\n", - " else if (event.shiftKey && event.key !== 'Shift') {\n", - " value += 'shift+';\n", - " }\n", - "\n", - " value += 'k' + event.key;\n", - "\n", - " this._key_event_extra(event, name);\n", - "\n", - " this.send_message(name, { key: value, guiEvent: simpleKeys(event) });\n", - " return false;\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onclick = function (name) {\n", - " if (name === 'download') {\n", - " this.handle_save(this, null);\n", - " } else {\n", - " this.send_message('toolbar_button', { name: name });\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.toolbar_button_onmouseover = function (tooltip) {\n", - " this.message.textContent = tooltip;\n", - "};\n", - "\n", - "///////////////// REMAINING CONTENT GENERATED BY embed_js.py /////////////////\n", - "// prettier-ignore\n", - "var _JSXTOOLS_RESIZE_OBSERVER=function(A){var t,i=new WeakMap,n=new WeakMap,a=new WeakMap,r=new WeakMap,o=new Set;function s(e){if(!(this instanceof s))throw new TypeError(\"Constructor requires 'new' operator\");i.set(this,e)}function h(){throw new TypeError(\"Function is not a constructor\")}function c(e,t,i,n){e=0 in arguments?Number(arguments[0]):0,t=1 in arguments?Number(arguments[1]):0,i=2 in arguments?Number(arguments[2]):0,n=3 in arguments?Number(arguments[3]):0,this.right=(this.x=this.left=e)+(this.width=i),this.bottom=(this.y=this.top=t)+(this.height=n),Object.freeze(this)}function d(){t=requestAnimationFrame(d);var s=new WeakMap,p=new Set;o.forEach((function(t){r.get(t).forEach((function(i){var r=t instanceof window.SVGElement,o=a.get(t),d=r?0:parseFloat(o.paddingTop),f=r?0:parseFloat(o.paddingRight),l=r?0:parseFloat(o.paddingBottom),u=r?0:parseFloat(o.paddingLeft),g=r?0:parseFloat(o.borderTopWidth),m=r?0:parseFloat(o.borderRightWidth),w=r?0:parseFloat(o.borderBottomWidth),b=u+f,F=d+l,v=(r?0:parseFloat(o.borderLeftWidth))+m,W=g+w,y=r?0:t.offsetHeight-W-t.clientHeight,E=r?0:t.offsetWidth-v-t.clientWidth,R=b+v,z=F+W,M=r?t.width:parseFloat(o.width)-R-E,O=r?t.height:parseFloat(o.height)-z-y;if(n.has(t)){var k=n.get(t);if(k[0]===M&&k[1]===O)return}n.set(t,[M,O]);var S=Object.create(h.prototype);S.target=t,S.contentRect=new c(u,d,M,O),s.has(i)||(s.set(i,[]),p.add(i)),s.get(i).push(S)}))})),p.forEach((function(e){i.get(e).call(e,s.get(e),e)}))}return s.prototype.observe=function(i){if(i instanceof window.Element){r.has(i)||(r.set(i,new Set),o.add(i),a.set(i,window.getComputedStyle(i)));var n=r.get(i);n.has(this)||n.add(this),cancelAnimationFrame(t),t=requestAnimationFrame(d)}},s.prototype.unobserve=function(i){if(i instanceof window.Element&&r.has(i)){var n=r.get(i);n.has(this)&&(n.delete(this),n.size||(r.delete(i),o.delete(i))),n.size||r.delete(i),o.size||cancelAnimationFrame(t)}},A.DOMRectReadOnly=c,A.ResizeObserver=s,A.ResizeObserverEntry=h,A}; // eslint-disable-line\n", - "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Left button pans, Right button zooms\\nx/y fixes axis, CTRL fixes aspect\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\\nx/y fixes axis\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n", - "\n", - "mpl.extensions = [\"eps\", \"jpeg\", \"pgf\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\", \"tif\"];\n", - "\n", - "mpl.default_extension = \"png\";/* global mpl */\n", - "\n", - "var comm_websocket_adapter = function (comm) {\n", - " // Create a \"websocket\"-like object which calls the given IPython comm\n", - " // object with the appropriate methods. Currently this is a non binary\n", - " // socket, so there is still some room for performance tuning.\n", - " var ws = {};\n", - "\n", - " ws.binaryType = comm.kernel.ws.binaryType;\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " function updateReadyState(_event) {\n", - " if (comm.kernel.ws) {\n", - " ws.readyState = comm.kernel.ws.readyState;\n", - " } else {\n", - " ws.readyState = 3; // Closed state.\n", - " }\n", - " }\n", - " comm.kernel.ws.addEventListener('open', updateReadyState);\n", - " comm.kernel.ws.addEventListener('close', updateReadyState);\n", - " comm.kernel.ws.addEventListener('error', updateReadyState);\n", - "\n", - " ws.close = function () {\n", - " comm.close();\n", - " };\n", - " ws.send = function (m) {\n", - " //console.log('sending', m);\n", - " comm.send(m);\n", - " };\n", - " // Register the callback with on_msg.\n", - " comm.on_msg(function (msg) {\n", - " //console.log('receiving', msg['content']['data'], msg);\n", - " var data = msg['content']['data'];\n", - " if (data['blob'] !== undefined) {\n", - " data = {\n", - " data: new Blob(msg['buffers'], { type: data['blob'] }),\n", - " };\n", - " }\n", - " // Pass the mpl event to the overridden (by mpl) onmessage function.\n", - " ws.onmessage(data);\n", - " });\n", - " return ws;\n", - "};\n", - "\n", - "mpl.mpl_figure_comm = function (comm, msg) {\n", - " // This is the function which gets called when the mpl process\n", - " // starts-up an IPython Comm through the \"matplotlib\" channel.\n", - "\n", - " var id = msg.content.data.id;\n", - " // Get hold of the div created by the display call when the Comm\n", - " // socket was opened in Python.\n", - " var element = document.getElementById(id);\n", - " var ws_proxy = comm_websocket_adapter(comm);\n", - "\n", - " function ondownload(figure, _format) {\n", - " window.open(figure.canvas.toDataURL());\n", - " }\n", - "\n", - " var fig = new mpl.figure(id, ws_proxy, ondownload, element);\n", - "\n", - " // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n", - " // web socket which is closed, not our websocket->open comm proxy.\n", - " ws_proxy.onopen();\n", - "\n", - " fig.parent_element = element;\n", - " fig.cell_info = mpl.find_output_cell(\"
\");\n", - " if (!fig.cell_info) {\n", - " console.error('Failed to find cell for figure', id, fig);\n", - " return;\n", - " }\n", - " fig.cell_info[0].output_area.element.on(\n", - " 'cleared',\n", - " { fig: fig },\n", - " fig._remove_fig_handler\n", - " );\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_close = function (fig, msg) {\n", - " var width = fig.canvas.width / fig.ratio;\n", - " fig.cell_info[0].output_area.element.off(\n", - " 'cleared',\n", - " fig._remove_fig_handler\n", - " );\n", - " fig.resizeObserverInstance.unobserve(fig.canvas_div);\n", - "\n", - " // Update the output cell to use the data from the current canvas.\n", - " fig.push_to_output();\n", - " var dataURL = fig.canvas.toDataURL();\n", - " // Re-enable the keyboard manager in IPython - without this line, in FF,\n", - " // the notebook keyboard shortcuts fail.\n", - " IPython.keyboard_manager.enable();\n", - " fig.parent_element.innerHTML =\n", - " '';\n", - " fig.close_ws(fig, msg);\n", - "};\n", - "\n", - "mpl.figure.prototype.close_ws = function (fig, msg) {\n", - " fig.send_message('closing', msg);\n", - " // fig.ws.close()\n", - "};\n", - "\n", - "mpl.figure.prototype.push_to_output = function (_remove_interactive) {\n", - " // Turn the data on the canvas into data in the output cell.\n", - " var width = this.canvas.width / this.ratio;\n", - " var dataURL = this.canvas.toDataURL();\n", - " this.cell_info[1]['text/html'] =\n", - " '';\n", - "};\n", - "\n", - "mpl.figure.prototype.updated_canvas_event = function () {\n", - " // Tell IPython that the notebook contents must change.\n", - " IPython.notebook.set_dirty(true);\n", - " this.send_message('ack', {});\n", - " var fig = this;\n", - " // Wait a second, then push the new image to the DOM so\n", - " // that it is saved nicely (might be nice to debounce this).\n", - " setTimeout(function () {\n", - " fig.push_to_output();\n", - " }, 1000);\n", - "};\n", - "\n", - "mpl.figure.prototype._init_toolbar = function () {\n", - " var fig = this;\n", - "\n", - " var toolbar = document.createElement('div');\n", - " toolbar.classList = 'btn-toolbar';\n", - " this.root.appendChild(toolbar);\n", - "\n", - " function on_click_closure(name) {\n", - " return function (_event) {\n", - " return fig.toolbar_button_onclick(name);\n", - " };\n", - " }\n", - "\n", - " function on_mouseover_closure(tooltip) {\n", - " return function (event) {\n", - " if (!event.currentTarget.disabled) {\n", - " return fig.toolbar_button_onmouseover(tooltip);\n", - " }\n", - " };\n", - " }\n", - "\n", - " fig.buttons = {};\n", - " var buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " var button;\n", - " for (var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " /* Instead of a spacer, we start a new button group. */\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - " buttonGroup = document.createElement('div');\n", - " buttonGroup.classList = 'btn-group';\n", - " continue;\n", - " }\n", - "\n", - " button = fig.buttons[name] = document.createElement('button');\n", - " button.classList = 'btn btn-default';\n", - " button.href = '#';\n", - " button.title = name;\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', on_click_closure(method_name));\n", - " button.addEventListener('mouseover', on_mouseover_closure(tooltip));\n", - " buttonGroup.appendChild(button);\n", - " }\n", - "\n", - " if (buttonGroup.hasChildNodes()) {\n", - " toolbar.appendChild(buttonGroup);\n", - " }\n", - "\n", - " // Add the status bar.\n", - " var status_bar = document.createElement('span');\n", - " status_bar.classList = 'mpl-message pull-right';\n", - " toolbar.appendChild(status_bar);\n", - " this.message = status_bar;\n", - "\n", - " // Add the close button to the window.\n", - " var buttongrp = document.createElement('div');\n", - " buttongrp.classList = 'btn-group inline pull-right';\n", - " button = document.createElement('button');\n", - " button.classList = 'btn btn-mini btn-primary';\n", - " button.href = '#';\n", - " button.title = 'Stop Interaction';\n", - " button.innerHTML = '';\n", - " button.addEventListener('click', function (_evt) {\n", - " fig.handle_close(fig, {});\n", - " });\n", - " button.addEventListener(\n", - " 'mouseover',\n", - " on_mouseover_closure('Stop Interaction')\n", - " );\n", - " buttongrp.appendChild(button);\n", - " var titlebar = this.root.querySelector('.ui-dialog-titlebar');\n", - " titlebar.insertBefore(buttongrp, titlebar.firstChild);\n", - "};\n", - "\n", - "mpl.figure.prototype._remove_fig_handler = function (event) {\n", - " var fig = event.data.fig;\n", - " if (event.target !== this) {\n", - " // Ignore bubbled events from children.\n", - " return;\n", - " }\n", - " fig.close_ws(fig, {});\n", - "};\n", - "\n", - "mpl.figure.prototype._root_extra_style = function (el) {\n", - " el.style.boxSizing = 'content-box'; // override notebook setting of border-box.\n", - "};\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function (el) {\n", - " // this is important to make the div 'focusable\n", - " el.setAttribute('tabindex', 0);\n", - " // reach out to IPython and tell the keyboard manager to turn it's self\n", - " // off when our div gets focus\n", - "\n", - " // location in version 3\n", - " if (IPython.notebook.keyboard_manager) {\n", - " IPython.notebook.keyboard_manager.register_events(el);\n", - " } else {\n", - " // location in version 2\n", - " IPython.keyboard_manager.register_events(el);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype._key_event_extra = function (event, _name) {\n", - " // Check for shift+enter\n", - " if (event.shiftKey && event.which === 13) {\n", - " this.canvas_div.blur();\n", - " // select the cell after this one\n", - " var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n", - " IPython.notebook.select(index + 1);\n", - " }\n", - "};\n", - "\n", - "mpl.figure.prototype.handle_save = function (fig, _msg) {\n", - " fig.ondownload(fig, null);\n", - "};\n", - "\n", - "mpl.find_output_cell = function (html_output) {\n", - " // Return the cell and output element which can be found *uniquely* in the notebook.\n", - " // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n", - " // IPython event is triggered only after the cells have been serialised, which for\n", - " // our purposes (turning an active figure into a static one), is too late.\n", - " var cells = IPython.notebook.get_cells();\n", - " var ncells = cells.length;\n", - " for (var i = 0; i < ncells; i++) {\n", - " var cell = cells[i];\n", - " if (cell.cell_type === 'code') {\n", - " for (var j = 0; j < cell.output_area.outputs.length; j++) {\n", - " var data = cell.output_area.outputs[j];\n", - " if (data.data) {\n", - " // IPython >= 3 moved mimebundle to data attribute of output\n", - " data = data.data;\n", - " }\n", - " if (data['text/html'] === html_output) {\n", - " return [cell, data, j];\n", - " }\n", - " }\n", - " }\n", - " }\n", - "};\n", - "\n", - "// Register the function which deals with the matplotlib target/channel.\n", - "// The kernel may be null if the page has been refreshed.\n", - "if (IPython.notebook.kernel !== null) {\n", - " IPython.notebook.kernel.comm_manager.register_target(\n", - " 'matplotlib',\n", - " mpl.mpl_figure_comm\n", - " );\n", - "}\n" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - }, - { - "data": { - "text/html": [ - "" - ], - "text/plain": [ - "" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "# Initialize the spectrum\n", "rpmd_resolution = int(\n", diff --git a/src/schnetpack/datasets/mptrj.py b/src/schnetpack/datasets/mptrj.py index 4be0d3068..0f219aeb7 100644 --- a/src/schnetpack/datasets/mptrj.py +++ b/src/schnetpack/datasets/mptrj.py @@ -82,7 +82,9 @@ def __init__( self.tmpdir = tmpdir if molecule not in self.datasets_dict: - raise AtomsDataModuleError(f"Molecule '{molecule}' not found in datasets_dict.") + raise AtomsDataModuleError( + f"Molecule '{molecule}' not found in datasets_dict." + ) self.molecule = molecule def prepare_data(self): @@ -110,7 +112,7 @@ def prepare_data(self): def _download_data(self, tmpdir, dataset: BaseAtomsData): filename = self.datasets_dict[self.molecule] - url = self.download_url + url = self.download_url local_path = os.path.join(tmpdir, os.path.basename(filename)) logging.info(f"Downloading {filename} from {url}...") @@ -120,14 +122,14 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): atoms_list = ase_atoms_from_zip( zip_filename=local_path, filename_to_info=True, - limit=20000 #remove this limit to read all the structures + limit=20000, # remove this limit to read all the structures ) property_list = [] key_value_pairs_list = [] for atoms in atoms_list: # Extract metadata from info dictionary - #info = atoms.info + # info = atoms.info # metadata = { # "material_id": info.get("material_id"), # "formula": info.get("formula"), @@ -156,9 +158,12 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): key_value_pairs_list.append({"material_id": atoms.info.get("material_id")}) logging.info("Write atoms to db...") - dataset.add_systems(property_list=property_list) #key_value_list=key_value_pairs_list) + dataset.add_systems( + property_list=property_list + ) # key_value_list=key_value_pairs_list) logging.info("Done.") + class MPTraj(MPTrajDataModule): """ MPTRJ Dataset loader (custom .extxyz inside .zip) using SchNetPack. @@ -193,7 +198,8 @@ def __init__( } atomrefs = { - self.energy: [0.0] * 10 # Replace with real atom reference values if available + self.energy: [0.0] + * 10 # Replace with real atom reference values if available } super(MPTraj, self).__init__( From 5215aec0402ba780857d274bf12e3fa383ade991 Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Tue, 27 May 2025 14:24:18 +0200 Subject: [PATCH 05/14] init --- src/schnetpack/datasets/__init__.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/schnetpack/datasets/__init__.py b/src/schnetpack/datasets/__init__.py index c9760a356..430f9144f 100644 --- a/src/schnetpack/datasets/__init__.py +++ b/src/schnetpack/datasets/__init__.py @@ -8,3 +8,4 @@ from .omdb import * from .tmqm import * from .qm7x import * +from .mptrj import * From 218f1b0c44e52453b8b0230cf4c66a00499a71da Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Tue, 3 Jun 2025 11:42:18 +0200 Subject: [PATCH 06/14] Update MPTRJ configuration and dataset loader --- src/schnetpack/configs/experiment/mptrj.yaml | 15 ++- src/schnetpack/datasets/mptrj.py | 123 +++---------------- 2 files changed, 30 insertions(+), 108 deletions(-) diff --git a/src/schnetpack/configs/experiment/mptrj.yaml b/src/schnetpack/configs/experiment/mptrj.yaml index d9ca34a62..d06cc1d82 100644 --- a/src/schnetpack/configs/experiment/mptrj.yaml +++ b/src/schnetpack/configs/experiment/mptrj.yaml @@ -12,8 +12,9 @@ run: globals: cutoff: 6.0 lr: 5e-4 - property: energy - aggregation: sum + energy_key: energy + forces_key: forces + stress_key: stress data: transforms: @@ -22,7 +23,7 @@ data: property: ${globals.property} remove_atomrefs: True remove_mean: True - - _target_: schnetpack.transform.MatScipyNeighborList + - _target_: schnetpack.transform.CachedNeighborList cutoff: ${globals.cutoff} - _target_: schnetpack.transform.CastTo32 @@ -32,12 +33,18 @@ model: output_key: ${globals.property} n_in: ${model.representation.n_atom_basis} aggregation_mode: sum + - _target_: schnetpack.atomistic.Forces + energy_key: ${globals.energy_key} + force_key: ${globals.forces_key} + - _target_: schnetpack.atomistic.Stress + stress_key: ${globals.stress_key} postprocessors: - _target_: schnetpack.transform.CastTo64 - _target_: schnetpack.transform.AddOffsets property: ${globals.property} - add_mean: True + add_mean: False add_atomrefs: True + estimate_atomrefs: True task: outputs: diff --git a/src/schnetpack/datasets/mptrj.py b/src/schnetpack/datasets/mptrj.py index 0f219aeb7..abda9a072 100644 --- a/src/schnetpack/datasets/mptrj.py +++ b/src/schnetpack/datasets/mptrj.py @@ -19,16 +19,17 @@ __all__ = ["MPTraj"] -class MPTrajDataModule(AtomsDataModule): +class MPTraj(AtomsDataModule): + """ + MPTRJ Dataset loader (custom .extxyz inside .zip) using SchNetPack. + """ energy = "energy" forces = "forces" + stress = "stress" def __init__( self, - datasets_dict: Dict[str, str], - download_url: str, datapath: str, - molecule: str, batch_size: int, num_train: Optional[int] = None, num_val: Optional[int] = None, @@ -48,8 +49,6 @@ def __init__( property_units: Optional[Dict[str, str]] = None, distance_unit: Optional[str] = None, data_workdir: Optional[str] = None, - tmpdir: str = "gdml_tmp", - atomrefs: Optional[Dict[str, List[float]]] = None, **kwargs, ): super().__init__( @@ -76,16 +75,16 @@ def __init__( **kwargs, ) - self.datasets_dict = datasets_dict - self.download_url = download_url - self.atomrefs = atomrefs - self.tmpdir = tmpdir - - if molecule not in self.datasets_dict: - raise AtomsDataModuleError( - f"Molecule '{molecule}' not found in datasets_dict." - ) - self.molecule = molecule + # Dataset specific configuration + self.datasets_dict = { + "mptrj": "mp/2024-09-03-mp-trj.extxyz.zip", + } + self.download_url = "https://figshare.com/files/49034296" + self.molecule = "mptrj" + self.tmpdir = "mptrj_tmp" + self.atomrefs = { + self.energy: [0.0] * 10 # Replace with real atom reference values if available + } def prepare_data(self): if not os.path.exists(self.datapath): @@ -122,23 +121,12 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): atoms_list = ase_atoms_from_zip( zip_filename=local_path, filename_to_info=True, - limit=20000, # remove this limit to read all the structures + limit=200, # remove this limit to read all the structures ) property_list = [] key_value_pairs_list = [] for atoms in atoms_list: - # Extract metadata from info dictionary - # info = atoms.info - # metadata = { - # "material_id": info.get("material_id"), - # "formula": info.get("formula"), - # "task_id": info.get("task_id"), - # "calc_id": info.get("calc_id"), - # "ionic_step": info.get("ionic_step"), - # "frame_id": info.get("frame_id") - # } - properties = { self.energy: np.array([atoms.get_total_energy()]), self.forces: atoms.get_forces(), @@ -148,85 +136,12 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): structure.pbc: atoms.get_pbc(), } - # Add optional properties if available - # if atoms.get_stress() is not None: - # properties["stress"] = atoms.get_stress() - # if atoms.get_initial_magnetic_moments() is not None: - # properties["magmoms"] = atoms.get_initial_magnetic_moments() - property_list.append(properties) key_value_pairs_list.append({"material_id": atoms.info.get("material_id")}) logging.info("Write atoms to db...") dataset.add_systems( - property_list=property_list - ) # key_value_list=key_value_pairs_list) + property_list=property_list, + key_value_list=key_value_pairs_list, + ) logging.info("Done.") - - -class MPTraj(MPTrajDataModule): - """ - MPTRJ Dataset loader (custom .extxyz inside .zip) using SchNetPack. - """ - - def __init__( - self, - datapath: str, - batch_size: int, - num_train: Optional[int] = None, - num_val: Optional[int] = None, - num_test: Optional[int] = None, - split_file: Optional[str] = "split.npz", - format: Optional[AtomsDataFormat] = AtomsDataFormat.ASE, - load_properties: Optional[List[str]] = None, - val_batch_size: Optional[int] = None, - test_batch_size: Optional[int] = None, - transforms: Optional[List[torch.nn.Module]] = None, - train_transforms: Optional[List[torch.nn.Module]] = None, - val_transforms: Optional[List[torch.nn.Module]] = None, - test_transforms: Optional[List[torch.nn.Module]] = None, - num_workers: int = 2, - num_val_workers: Optional[int] = None, - num_test_workers: Optional[int] = None, - property_units: Optional[Dict[str, str]] = None, - distance_unit: Optional[str] = None, - data_workdir: Optional[str] = None, - **kwargs, - ): - datasets_dict = { - "mptrj": "mp/2024-09-03-mp-trj.extxyz.zip", - } - - atomrefs = { - self.energy: [0.0] - * 10 # Replace with real atom reference values if available - } - - super(MPTraj, self).__init__( - datasets_dict=datasets_dict, - download_url="https://figshare.com/files/49034296", - tmpdir="mptrj_tmp", - molecule="mptrj", - datapath=datapath, - batch_size=batch_size, - num_train=num_train, - num_val=num_val, - num_test=num_test, - split_file=split_file, - format=format, - load_properties=load_properties, - val_batch_size=val_batch_size, - test_batch_size=test_batch_size, - transforms=transforms, - train_transforms=train_transforms, - val_transforms=val_transforms, - test_transforms=test_transforms, - num_workers=num_workers, - num_val_workers=num_val_workers, - num_test_workers=num_test_workers, - property_units=property_units, - distance_unit=distance_unit, - data_workdir=data_workdir, - atomrefs=atomrefs, - **kwargs, - ) From e91696b81f95b4ac573a5170db9067943f32e73d Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Thu, 5 Jun 2025 12:22:10 +0200 Subject: [PATCH 07/14] Add unit tests for offset transformations in atomistic models --- tests/atomistic/test_offset.py | 109 +++++++++++++++++++++++++++++++++ 1 file changed, 109 insertions(+) create mode 100644 tests/atomistic/test_offset.py diff --git a/tests/atomistic/test_offset.py b/tests/atomistic/test_offset.py new file mode 100644 index 000000000..602aa9ece --- /dev/null +++ b/tests/atomistic/test_offset.py @@ -0,0 +1,109 @@ +import torch +import schnetpack.properties as structure +from schnetpack.transform import AddOffsets, RemoveOffsets + +def get_dummy_inputs(): + # Create a simple molecule-like system (e.g. H2O) + n_atoms = 3 # H, O, H + + inputs = { + # Atomic numbers for H, O, H + structure.Z: torch.tensor([1, 8, 1]), + + # Number of atoms + structure.n_atoms: torch.tensor([n_atoms]), + + structure.idx_m: torch.tensor([0, 0, 0]), + + 'energy': torch.tensor([-10.0]), + + } + return inputs + +def get_dummy_offsets(): + atomrefs = { + 'energy': [ + 0.0, # Z=0 (padding) + -0.5, # H (Z=1) + 0.0, # He (Z=2) + 0.0, # Li (Z=3) + 0.0, # Be (Z=4) + 0.0, # B (Z=5) + 0.0, # C (Z=6) + 0.0, # N (Z=7) + -1.5, # O (Z=8) + ] + } + + # Create mean energy value + mean_energy = torch.tensor([-2.0]) + + return { + 'mean_energy': mean_energy, + 'atomrefs': atomrefs + } + +def get_offset_transforms(use_mean=True, use_atomrefs=False): + offsets = get_dummy_offsets() + + # Convert atomrefs to tensor only if we're using them + atomrefs_tensor = None + if use_atomrefs: + atomrefs_tensor = torch.tensor(offsets['atomrefs']['energy'], dtype=torch.float32) + + remove_offsets = RemoveOffsets( + property='energy', + remove_mean=use_mean, + remove_atomrefs=use_atomrefs, + atomrefs=atomrefs_tensor if use_atomrefs else None, + property_mean=offsets['mean_energy'] if use_mean else None + ) + + add_offsets = AddOffsets( + property='energy', + add_mean=use_mean, + add_atomrefs=use_atomrefs, + atomrefs=atomrefs_tensor if use_atomrefs else None, + property_mean=offsets['mean_energy'] if use_mean else None + ) + + return remove_offsets, add_offsets + + +inputs = get_dummy_inputs() +remove_offsets, add_offsets = get_offset_transforms() + +intermediate = remove_offsets(inputs.copy()) +final = add_offsets(intermediate) +is_equal = torch.allclose(final['energy'], inputs['energy']) + +#### Test 1(use_mean=True, use_atomrefs=False) +print("\nOriginal energy:", inputs['energy']) +print("After remove_offsets:", intermediate['energy']) +print("After add_offsets:", final['energy']) +print("\nTransforms are inverse operations:", is_equal) + +#### Test 2(use_mean=False, use_atomrefs=True) +remove_offsets, add_offsets = get_offset_transforms(use_mean=False, use_atomrefs=True) + +intermediate = remove_offsets(inputs.copy()) +final = add_offsets(intermediate) +is_equal = torch.allclose(final['energy'], inputs['energy']) + +print("\nOriginal energy:", inputs['energy']) +print("After remove_offsets:", intermediate['energy']) +print("After add_offsets:", final['energy']) +print("\nTransforms are inverse operations:", is_equal) + +#### Test 3(use_mean=True, use_atomrefs=True) +# remove_offsets, add_offsets = get_offset_transforms(use_mean=True, use_atomrefs=True) + +# intermediate = remove_offsets(inputs.copy()) +# final = add_offsets(intermediate) +# is_equal = torch.allclose(final['energy'], inputs['energy']) + +# print("\nOriginal energy:", inputs['energy']) +# print("After remove_offsets:", intermediate['energy']) +# print("After add_offsets:", final['energy']) +# print("\nTransforms are inverse operations:", is_equal) + \ No newline at end of file From 5503ea5adb6b30760c14b11cf8c6ae17a48fe8db Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Thu, 5 Jun 2025 12:25:07 +0200 Subject: [PATCH 08/14] Refactor test_offset.py formatting --- tests/atomistic/test_offset.py | 79 ++++++++++++++++------------------ 1 file changed, 38 insertions(+), 41 deletions(-) diff --git a/tests/atomistic/test_offset.py b/tests/atomistic/test_offset.py index 602aa9ece..5430864bc 100644 --- a/tests/atomistic/test_offset.py +++ b/tests/atomistic/test_offset.py @@ -2,71 +2,69 @@ import schnetpack.properties as structure from schnetpack.transform import AddOffsets, RemoveOffsets + def get_dummy_inputs(): # Create a simple molecule-like system (e.g. H2O) n_atoms = 3 # H, O, H - + inputs = { # Atomic numbers for H, O, H structure.Z: torch.tensor([1, 8, 1]), - # Number of atoms structure.n_atoms: torch.tensor([n_atoms]), - structure.idx_m: torch.tensor([0, 0, 0]), - - 'energy': torch.tensor([-10.0]), - + "energy": torch.tensor([-10.0]), } return inputs + def get_dummy_offsets(): atomrefs = { - 'energy': [ - 0.0, # Z=0 (padding) - -0.5, # H (Z=1) - 0.0, # He (Z=2) - 0.0, # Li (Z=3) - 0.0, # Be (Z=4) - 0.0, # B (Z=5) - 0.0, # C (Z=6) - 0.0, # N (Z=7) - -1.5, # O (Z=8) + "energy": [ + 0.0, # Z=0 (padding) + -0.5, # H (Z=1) + 0.0, # He (Z=2) + 0.0, # Li (Z=3) + 0.0, # Be (Z=4) + 0.0, # B (Z=5) + 0.0, # C (Z=6) + 0.0, # N (Z=7) + -1.5, # O (Z=8) ] } - + # Create mean energy value - mean_energy = torch.tensor([-2.0]) - - return { - 'mean_energy': mean_energy, - 'atomrefs': atomrefs - } + mean_energy = torch.tensor([-2.0]) + + return {"mean_energy": mean_energy, "atomrefs": atomrefs} + def get_offset_transforms(use_mean=True, use_atomrefs=False): offsets = get_dummy_offsets() - + # Convert atomrefs to tensor only if we're using them atomrefs_tensor = None if use_atomrefs: - atomrefs_tensor = torch.tensor(offsets['atomrefs']['energy'], dtype=torch.float32) - + atomrefs_tensor = torch.tensor( + offsets["atomrefs"]["energy"], dtype=torch.float32 + ) + remove_offsets = RemoveOffsets( - property='energy', + property="energy", remove_mean=use_mean, remove_atomrefs=use_atomrefs, atomrefs=atomrefs_tensor if use_atomrefs else None, - property_mean=offsets['mean_energy'] if use_mean else None + property_mean=offsets["mean_energy"] if use_mean else None, ) - + add_offsets = AddOffsets( - property='energy', + property="energy", add_mean=use_mean, add_atomrefs=use_atomrefs, atomrefs=atomrefs_tensor if use_atomrefs else None, - property_mean=offsets['mean_energy'] if use_mean else None + property_mean=offsets["mean_energy"] if use_mean else None, ) - + return remove_offsets, add_offsets @@ -75,12 +73,12 @@ def get_offset_transforms(use_mean=True, use_atomrefs=False): intermediate = remove_offsets(inputs.copy()) final = add_offsets(intermediate) -is_equal = torch.allclose(final['energy'], inputs['energy']) +is_equal = torch.allclose(final["energy"], inputs["energy"]) #### Test 1(use_mean=True, use_atomrefs=False) -print("\nOriginal energy:", inputs['energy']) -print("After remove_offsets:", intermediate['energy']) -print("After add_offsets:", final['energy']) +print("\nOriginal energy:", inputs["energy"]) +print("After remove_offsets:", intermediate["energy"]) +print("After add_offsets:", final["energy"]) print("\nTransforms are inverse operations:", is_equal) #### Test 2(use_mean=False, use_atomrefs=True) @@ -88,11 +86,11 @@ def get_offset_transforms(use_mean=True, use_atomrefs=False): intermediate = remove_offsets(inputs.copy()) final = add_offsets(intermediate) -is_equal = torch.allclose(final['energy'], inputs['energy']) +is_equal = torch.allclose(final["energy"], inputs["energy"]) -print("\nOriginal energy:", inputs['energy']) -print("After remove_offsets:", intermediate['energy']) -print("After add_offsets:", final['energy']) +print("\nOriginal energy:", inputs["energy"]) +print("After remove_offsets:", intermediate["energy"]) +print("After add_offsets:", final["energy"]) print("\nTransforms are inverse operations:", is_equal) #### Test 3(use_mean=True, use_atomrefs=True) @@ -106,4 +104,3 @@ def get_offset_transforms(use_mean=True, use_atomrefs=False): # print("After remove_offsets:", intermediate['energy']) # print("After add_offsets:", final['energy']) # print("\nTransforms are inverse operations:", is_equal) - \ No newline at end of file From 7a1d62b2fd511ab04fc18b0a1eea6422813c9aa7 Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Thu, 5 Jun 2025 12:27:25 +0200 Subject: [PATCH 09/14] Enhance MPTraj dataset loader by adding MaterialId, updating stress property handling, and adjusting atom reference values. Remove limit on structure reading for improved data access. --- src/schnetpack/datasets/mptrj.py | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/src/schnetpack/datasets/mptrj.py b/src/schnetpack/datasets/mptrj.py index abda9a072..c4c9451b7 100644 --- a/src/schnetpack/datasets/mptrj.py +++ b/src/schnetpack/datasets/mptrj.py @@ -23,9 +23,11 @@ class MPTraj(AtomsDataModule): """ MPTRJ Dataset loader (custom .extxyz inside .zip) using SchNetPack. """ + energy = "energy" forces = "forces" stress = "stress" + MaterialId = "material_id" def __init__( self, @@ -83,7 +85,8 @@ def __init__( self.molecule = "mptrj" self.tmpdir = "mptrj_tmp" self.atomrefs = { - self.energy: [0.0] * 10 # Replace with real atom reference values if available + self.energy: [0.0] + * 119 # Replace with real atom reference values if available } def prepare_data(self): @@ -91,6 +94,8 @@ def prepare_data(self): property_unit_dict = { self.energy: "kcal/mol", self.forces: "kcal/mol/Ang", + self.stress: "kcal/mol/Ang^3", + self.MaterialId: None, } tmpdir = tempfile.mkdtemp(self.tmpdir) @@ -113,6 +118,7 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): filename = self.datasets_dict[self.molecule] url = self.download_url local_path = os.path.join(tmpdir, os.path.basename(filename)) + print(local_path) logging.info(f"Downloading {filename} from {url}...") request.urlretrieve(url, local_path) @@ -121,7 +127,7 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): atoms_list = ase_atoms_from_zip( zip_filename=local_path, filename_to_info=True, - limit=200, # remove this limit to read all the structures + # limit=200, # remove this limit to read all the structures ) property_list = [] @@ -130,6 +136,7 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): properties = { self.energy: np.array([atoms.get_total_energy()]), self.forces: atoms.get_forces(), + self.stress: atoms.get_stress(), structure.Z: atoms.get_atomic_numbers(), structure.R: atoms.get_positions(), structure.cell: atoms.get_cell(), @@ -143,5 +150,5 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): dataset.add_systems( property_list=property_list, key_value_list=key_value_pairs_list, - ) + ) logging.info("Done.") From 726e0855113ceeaacc39eca45febb9171fc7e9a0 Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Thu, 5 Jun 2025 13:55:13 +0200 Subject: [PATCH 10/14] Remove test_offset.py file --- tests/atomistic/test_offset.py | 106 --------------------------------- 1 file changed, 106 deletions(-) delete mode 100644 tests/atomistic/test_offset.py diff --git a/tests/atomistic/test_offset.py b/tests/atomistic/test_offset.py deleted file mode 100644 index 5430864bc..000000000 --- a/tests/atomistic/test_offset.py +++ /dev/null @@ -1,106 +0,0 @@ -import torch -import schnetpack.properties as structure -from schnetpack.transform import AddOffsets, RemoveOffsets - - -def get_dummy_inputs(): - # Create a simple molecule-like system (e.g. H2O) - n_atoms = 3 # H, O, H - - inputs = { - # Atomic numbers for H, O, H - structure.Z: torch.tensor([1, 8, 1]), - # Number of atoms - structure.n_atoms: torch.tensor([n_atoms]), - structure.idx_m: torch.tensor([0, 0, 0]), - "energy": torch.tensor([-10.0]), - } - return inputs - - -def get_dummy_offsets(): - atomrefs = { - "energy": [ - 0.0, # Z=0 (padding) - -0.5, # H (Z=1) - 0.0, # He (Z=2) - 0.0, # Li (Z=3) - 0.0, # Be (Z=4) - 0.0, # B (Z=5) - 0.0, # C (Z=6) - 0.0, # N (Z=7) - -1.5, # O (Z=8) - ] - } - - # Create mean energy value - mean_energy = torch.tensor([-2.0]) - - return {"mean_energy": mean_energy, "atomrefs": atomrefs} - - -def get_offset_transforms(use_mean=True, use_atomrefs=False): - offsets = get_dummy_offsets() - - # Convert atomrefs to tensor only if we're using them - atomrefs_tensor = None - if use_atomrefs: - atomrefs_tensor = torch.tensor( - offsets["atomrefs"]["energy"], dtype=torch.float32 - ) - - remove_offsets = RemoveOffsets( - property="energy", - remove_mean=use_mean, - remove_atomrefs=use_atomrefs, - atomrefs=atomrefs_tensor if use_atomrefs else None, - property_mean=offsets["mean_energy"] if use_mean else None, - ) - - add_offsets = AddOffsets( - property="energy", - add_mean=use_mean, - add_atomrefs=use_atomrefs, - atomrefs=atomrefs_tensor if use_atomrefs else None, - property_mean=offsets["mean_energy"] if use_mean else None, - ) - - return remove_offsets, add_offsets - - -inputs = get_dummy_inputs() -remove_offsets, add_offsets = get_offset_transforms() - -intermediate = remove_offsets(inputs.copy()) -final = add_offsets(intermediate) -is_equal = torch.allclose(final["energy"], inputs["energy"]) - -#### Test 1(use_mean=True, use_atomrefs=False) -print("\nOriginal energy:", inputs["energy"]) -print("After remove_offsets:", intermediate["energy"]) -print("After add_offsets:", final["energy"]) -print("\nTransforms are inverse operations:", is_equal) - -#### Test 2(use_mean=False, use_atomrefs=True) -remove_offsets, add_offsets = get_offset_transforms(use_mean=False, use_atomrefs=True) - -intermediate = remove_offsets(inputs.copy()) -final = add_offsets(intermediate) -is_equal = torch.allclose(final["energy"], inputs["energy"]) - -print("\nOriginal energy:", inputs["energy"]) -print("After remove_offsets:", intermediate["energy"]) -print("After add_offsets:", final["energy"]) -print("\nTransforms are inverse operations:", is_equal) - -#### Test 3(use_mean=True, use_atomrefs=True) -# remove_offsets, add_offsets = get_offset_transforms(use_mean=True, use_atomrefs=True) - -# intermediate = remove_offsets(inputs.copy()) -# final = add_offsets(intermediate) -# is_equal = torch.allclose(final['energy'], inputs['energy']) - -# print("\nOriginal energy:", inputs['energy']) -# print("After remove_offsets:", intermediate['energy']) -# print("After add_offsets:", final['energy']) -# print("\nTransforms are inverse operations:", is_equal) From 198c69db46b9738aa436309616df59ba048f310d Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Tue, 10 Jun 2025 12:47:07 +0200 Subject: [PATCH 11/14] Update MPTRJ configuration --- src/schnetpack/configs/experiment/mptrj.yaml | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/src/schnetpack/configs/experiment/mptrj.yaml b/src/schnetpack/configs/experiment/mptrj.yaml index d06cc1d82..d3fe219b1 100644 --- a/src/schnetpack/configs/experiment/mptrj.yaml +++ b/src/schnetpack/configs/experiment/mptrj.yaml @@ -15,28 +15,33 @@ globals: energy_key: energy forces_key: forces stress_key: stress + property: energy data: transforms: - - _target_: schnetpack.transform.SubtractCenterOfMass + - _target_: schnetpack.transform.SubtractCenterOfMass #ask about this - _target_: schnetpack.transform.RemoveOffsets property: ${globals.property} remove_atomrefs: True remove_mean: True - _target_: schnetpack.transform.CachedNeighborList - cutoff: ${globals.cutoff} + cache_path: /tmp/mptraj_cache + neighbor_list: + _target_: schnetpack.transform.MatScipyNeighborList + cutoff: ${globals.cutoff} - _target_: schnetpack.transform.CastTo32 model: output_modules: - _target_: schnetpack.atomistic.Atomwise - output_key: ${globals.property} - n_in: ${model.representation.n_atom_basis} + output_key: ${globals.energy_key} #just for storing results + n_in: ${model.representation.n_atom_basis} #ask about this aggregation_mode: sum - _target_: schnetpack.atomistic.Forces + calc_forces: True + calc_stress: True energy_key: ${globals.energy_key} force_key: ${globals.forces_key} - - _target_: schnetpack.atomistic.Stress stress_key: ${globals.stress_key} postprocessors: - _target_: schnetpack.transform.CastTo64 From 5d1e7a1fc4a12fb87257419e54c01bb2377f3280 Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Mon, 28 Jul 2025 14:25:36 +0200 Subject: [PATCH 12/14] Update MPTraj dataset loader to change units --- src/schnetpack/configs/experiment/mptrj.yaml | 5 +- src/schnetpack/datasets/mptrj.py | 80 +++++++++++++++++--- 2 files changed, 71 insertions(+), 14 deletions(-) diff --git a/src/schnetpack/configs/experiment/mptrj.yaml b/src/schnetpack/configs/experiment/mptrj.yaml index d3fe219b1..1adbd2dc3 100644 --- a/src/schnetpack/configs/experiment/mptrj.yaml +++ b/src/schnetpack/configs/experiment/mptrj.yaml @@ -5,9 +5,8 @@ defaults: - override /data: mptraj run: - id: mptraj_run - data_dir: /tmp - experiment: mptraj + id: mptrj_run + experiment: mptrj_${globals.property} globals: cutoff: 6.0 diff --git a/src/schnetpack/datasets/mptrj.py b/src/schnetpack/datasets/mptrj.py index c4c9451b7..a11891086 100644 --- a/src/schnetpack/datasets/mptrj.py +++ b/src/schnetpack/datasets/mptrj.py @@ -79,9 +79,9 @@ def __init__( # Dataset specific configuration self.datasets_dict = { - "mptrj": "mp/2024-09-03-mp-trj.extxyz.zip", + "mptrj": "mptrj", } - self.download_url = "https://figshare.com/files/49034296" + self.download_url = "https://figshare.com/files/43302033" # "https://figshare.com/files/49034296" self.molecule = "mptrj" self.tmpdir = "mptrj_tmp" self.atomrefs = { @@ -92,9 +92,9 @@ def __init__( def prepare_data(self): if not os.path.exists(self.datapath): property_unit_dict = { - self.energy: "kcal/mol", - self.forces: "kcal/mol/Ang", - self.stress: "kcal/mol/Ang^3", + self.energy: "eV/atom", + self.forces: "eV/Ang", + self.stress: "eV/Ang^3", self.MaterialId: None, } @@ -124,17 +124,18 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): request.urlretrieve(url, local_path) logging.info("Loading structures from zip file...") - atoms_list = ase_atoms_from_zip( - zip_filename=local_path, - filename_to_info=True, - # limit=200, # remove this limit to read all the structures - ) + atoms_list = self._load_atoms_from_zip(local_path) property_list = [] key_value_pairs_list = [] for atoms in atoms_list: + # Convert energy to eV/atom by dividing by number of atoms + total_energy = atoms.get_total_energy() + num_atoms = len(atoms) + energy_per_atom = total_energy / num_atoms + properties = { - self.energy: np.array([atoms.get_total_energy()]), + self.energy: np.array([energy_per_atom]), self.forces: atoms.get_forces(), self.stress: atoms.get_stress(), structure.Z: atoms.get_atomic_numbers(), @@ -152,3 +153,60 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): key_value_list=key_value_pairs_list, ) logging.info("Done.") + + def _load_atoms_from_zip(self, zip_path): + """ + Load atoms from a zip file containing .extxyz files. + Handles different encoding issues that might occur with the zip file. + """ + atoms_list = [] + + try: + with zipfile.ZipFile(zip_path, 'r') as zip_file: + # List all files in the zip + file_list = zip_file.namelist() + logging.info(f"Found {len(file_list)} files in zip") + + for filename in file_list: + if filename.endswith('.extxyz') or filename.endswith('.xyz'): + try: + # Try to read the file content + with zip_file.open(filename) as file: + # Read as bytes first + content = file.read() + + # Try different encodings + encodings = ['utf-8', 'latin-1', 'cp1252'] + content_str = None + + for encoding in encodings: + try: + content_str = content.decode(encoding) + break + except UnicodeDecodeError: + continue + + if content_str is None: + logging.warning(f"Could not decode {filename} with any encoding, skipping") + continue + + # Parse the content using ASE + try: + # Use StringIO to create a file-like object + from io import StringIO + atoms = read(StringIO(content_str), format='extxyz') + atoms_list.append(atoms) + except Exception as e: + logging.warning(f"Could not parse {filename}: {e}") + continue + + except Exception as e: + logging.warning(f"Error reading {filename}: {e}") + continue + + except Exception as e: + logging.error(f"Error opening zip file {zip_path}: {e}") + raise + + logging.info(f"Successfully loaded {len(atoms_list)} structures") + return atoms_list From cc551ae7ab5644190797d27ccb9f51352846d5b2 Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Fri, 1 Aug 2025 14:40:54 +0200 Subject: [PATCH 13/14] Refactor MPTraj dataset loader to streamline data preparation, update dataset configuration, and enhance structure loading from zip files. --- src/schnetpack/datasets/mptrj.py | 88 +++++--------------------------- 1 file changed, 12 insertions(+), 76 deletions(-) diff --git a/src/schnetpack/datasets/mptrj.py b/src/schnetpack/datasets/mptrj.py index a11891086..18d4e8d5f 100644 --- a/src/schnetpack/datasets/mptrj.py +++ b/src/schnetpack/datasets/mptrj.py @@ -2,19 +2,12 @@ import os import shutil import tempfile -import zipfile from typing import List, Optional, Dict from urllib import request as request - -from ase.io import read -from ase import Atoms -import numpy as np - import torch import schnetpack.properties as structure from matbench_discovery.data import ase_atoms_from_zip from schnetpack.data import * -import ase __all__ = ["MPTraj"] @@ -27,7 +20,6 @@ class MPTraj(AtomsDataModule): energy = "energy" forces = "forces" stress = "stress" - MaterialId = "material_id" def __init__( self, @@ -79,23 +71,22 @@ def __init__( # Dataset specific configuration self.datasets_dict = { - "mptrj": "mptrj", + "mptrj": "mp/2023-11-22-mp-trj.extxyz.zip", } - self.download_url = "https://figshare.com/files/43302033" # "https://figshare.com/files/49034296" + self.download_url = "https://figshare.com/files/43302033" self.molecule = "mptrj" self.tmpdir = "mptrj_tmp" self.atomrefs = { self.energy: [0.0] - * 119 # Replace with real atom reference values if available + * 119 } def prepare_data(self): if not os.path.exists(self.datapath): property_unit_dict = { - self.energy: "eV/atom", + self.energy: "eV", self.forces: "eV/Ang", self.stress: "eV/Ang^3", - self.MaterialId: None, } tmpdir = tempfile.mkdtemp(self.tmpdir) @@ -124,18 +115,18 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): request.urlretrieve(url, local_path) logging.info("Loading structures from zip file...") - atoms_list = self._load_atoms_from_zip(local_path) + #atoms_list = ase_atoms_from_zip(local_path, filename_to_info=True) + atoms_list = ase_atoms_from_zip( + zip_filename=local_path, + file_filter=lambda f: f.startswith("mptrj-gga-ggapu/") and f.endswith(".extxyz"), + filename_to_info=True, + ) property_list = [] key_value_pairs_list = [] for atoms in atoms_list: - # Convert energy to eV/atom by dividing by number of atoms - total_energy = atoms.get_total_energy() - num_atoms = len(atoms) - energy_per_atom = total_energy / num_atoms - properties = { - self.energy: np.array([energy_per_atom]), + self.energy: atoms.get_potential_energy(), self.forces: atoms.get_forces(), self.stress: atoms.get_stress(), structure.Z: atoms.get_atomic_numbers(), @@ -154,59 +145,4 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): ) logging.info("Done.") - def _load_atoms_from_zip(self, zip_path): - """ - Load atoms from a zip file containing .extxyz files. - Handles different encoding issues that might occur with the zip file. - """ - atoms_list = [] - - try: - with zipfile.ZipFile(zip_path, 'r') as zip_file: - # List all files in the zip - file_list = zip_file.namelist() - logging.info(f"Found {len(file_list)} files in zip") - - for filename in file_list: - if filename.endswith('.extxyz') or filename.endswith('.xyz'): - try: - # Try to read the file content - with zip_file.open(filename) as file: - # Read as bytes first - content = file.read() - - # Try different encodings - encodings = ['utf-8', 'latin-1', 'cp1252'] - content_str = None - - for encoding in encodings: - try: - content_str = content.decode(encoding) - break - except UnicodeDecodeError: - continue - - if content_str is None: - logging.warning(f"Could not decode {filename} with any encoding, skipping") - continue - - # Parse the content using ASE - try: - # Use StringIO to create a file-like object - from io import StringIO - atoms = read(StringIO(content_str), format='extxyz') - atoms_list.append(atoms) - except Exception as e: - logging.warning(f"Could not parse {filename}: {e}") - continue - - except Exception as e: - logging.warning(f"Error reading {filename}: {e}") - continue - - except Exception as e: - logging.error(f"Error opening zip file {zip_path}: {e}") - raise - - logging.info(f"Successfully loaded {len(atoms_list)} structures") - return atoms_list + From e6dbf1924ba643683f3920706b4e929143f1ca93 Mon Sep 17 00:00:00 2001 From: sundusaijaz Date: Fri, 1 Aug 2025 14:42:29 +0200 Subject: [PATCH 14/14] black --- src/schnetpack/datasets/mptrj.py | 20 ++++++++------------ 1 file changed, 8 insertions(+), 12 deletions(-) diff --git a/src/schnetpack/datasets/mptrj.py b/src/schnetpack/datasets/mptrj.py index 18d4e8d5f..4bc5ec929 100644 --- a/src/schnetpack/datasets/mptrj.py +++ b/src/schnetpack/datasets/mptrj.py @@ -73,13 +73,10 @@ def __init__( self.datasets_dict = { "mptrj": "mp/2023-11-22-mp-trj.extxyz.zip", } - self.download_url = "https://figshare.com/files/43302033" + self.download_url = "https://figshare.com/files/43302033" self.molecule = "mptrj" self.tmpdir = "mptrj_tmp" - self.atomrefs = { - self.energy: [0.0] - * 119 - } + self.atomrefs = {self.energy: [0.0] * 119} def prepare_data(self): if not os.path.exists(self.datapath): @@ -115,12 +112,13 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): request.urlretrieve(url, local_path) logging.info("Loading structures from zip file...") - #atoms_list = ase_atoms_from_zip(local_path, filename_to_info=True) + # atoms_list = ase_atoms_from_zip(local_path, filename_to_info=True) atoms_list = ase_atoms_from_zip( - zip_filename=local_path, - file_filter=lambda f: f.startswith("mptrj-gga-ggapu/") and f.endswith(".extxyz"), - filename_to_info=True, - ) + zip_filename=local_path, + file_filter=lambda f: f.startswith("mptrj-gga-ggapu/") + and f.endswith(".extxyz"), + filename_to_info=True, + ) property_list = [] key_value_pairs_list = [] @@ -144,5 +142,3 @@ def _download_data(self, tmpdir, dataset: BaseAtomsData): key_value_list=key_value_pairs_list, ) logging.info("Done.") - -