diff --git a/.gitignore b/.gitignore index 4ade178..a3b3d8b 100644 --- a/.gitignore +++ b/.gitignore @@ -61,3 +61,6 @@ build/ conformine_training_dataset/ constava/data/*.pkl datagen/ + +# Python +__pycache__ diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 0000000..3456df4 --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,47 @@ +cff-version: 1.2.0 +message: "If you use this software, please cite it as below." +authors: +- family-names: "Bickel" + given-names: "David" + orcid: "https://orcid.org/0000-0001-6431-3442" +- family-names: "Gavalda-Garcia" + given-names: "Jose" + orcid: "https://orcid.org/0000-0003-0332-8338" +- family-names: "Díaz" + given-names: "Adrián" + orcid: "https://orcid.org/0000-0003-0165-1318" +title: "Bio2Byte/constava" +version: 1.1.0 +doi: 10.5281/zenodo.12699038 +date-released: 2024-07-09 +url: "https://github.com/Bio2Byte/constava" +preferred-citation: + type: article + authors: + - family-names: "Gavalda-Garcia" + given-names: "Jose" + orcid: "https://orcid.org/0000-0001-6431-3442" + - family-names: "Bickel" + given-names: "David" + orcid: "https://orcid.org/0000-0003-0332-8338" + - family-names: "Roca-Martinez" + given-names: "Joel" + orcid: "https://orcid.org/0000-0002-4313-3845" + - family-names: "Raimondi" + given-names: "Daniele" + orcid: "https://orcid.org/0000-0003-1157-1899" + - family-names: "Orlando" + given-names: "Gabriele" + orcid: "https://orcid.org/0000-0002-5935-5258" + - family-names: "Vranken" + given-names: "Wim" + orcid: "https://orcid.org/0000-0001-7470-4324" + doi: "10.1093/nargab/lqae082" + journal: "NAR Genomics and Bioinformatics" + month: 7 + start: lqae082 + end: lqae082 + title: "Data-driven probabilistic definition of the low energy conformational states of protein residues" + issue: 3 + volume: 6 + year: 2024 diff --git a/CODE_OF_CONDUCT.md b/CODE_OF_CONDUCT.md new file mode 100644 index 0000000..fb27032 --- /dev/null +++ b/CODE_OF_CONDUCT.md @@ -0,0 +1,14 @@ +# Code of Conduct + +**We pledge to make our Constava community welcoming, safe, and equitable for all.** + +## Expected standards + +We agree to behave mindfully toward each other and act in ways that center +our shared values, including: + +1. Respecting the **purpose of our community**, our activities, and our ways of gathering. +2. Engaging **kindly and honestly** with others. +3. Respecting **different viewpoints** and experiences. +4. **Taking responsibility** for our actions and contributions. +5. Gracefully giving and accepting **constructive feedback**. diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md new file mode 100644 index 0000000..04f54b8 --- /dev/null +++ b/CONTRIBUTING.md @@ -0,0 +1,80 @@ +# Contributing to Constava + +Contributions of all kinds are welcome: bug reports, documentation improvements, feature requests, and code changes. + +Please read the guidelines below to make the contribution process smooth for everyone. + +--- + +## How to Contribute + +### Reporting Bugs + +If you find a bug, please open an issue and include: +- A clear and descriptive title +- Steps to reproduce the issue +- Expected and actual behavior +- Your environment (OS, Python version, Constava version) + +If possible, include a minimal example or traceback. + +### Suggesting Enhancements + +Feature requests and improvements are welcome. +When opening an issue, try to explain: +- The problem you are trying to solve +- Why the current behavior is insufficient +- Any alternative solutions you have considered + +### Development Setup + +1. Fork the repository and clone your fork. +2. Create a virtual environment. +3. Install dependencies: + ```bash + pip install -r requirements.txt + pip install -e . + ``` + +4. Run the test suite to ensure everything works: + ```bash + constava test + ``` + +### Making Changes + +1. Create a new branch for your changes. +1. Keep commits focused and atomic. +1. Write or update tests when changing behavior. +1. Update documentation if your change affects public APIs or CLI usage. + + +### Code Style + +1. Follow standard Python conventions (PEP 8). +1. Keep code readable and well-documented. +1. Avoid unnecessary complexity; clarity beats cleverness. + +### Testing + +All changes should pass the test suite before submission: + +```bash +constava test +``` + +Pull requests that break tests will not be merged. + + +### Submitting a Pull Request + +1. Open a pull request against the default branch. +1. Clearly describe what the PR does and why it is needed. +1. Link related issues where applicable. +1. Be prepared to revise your PR based on review feedback. + + +## Code of Conduct + +This project follows a Code of Conduct. +By participating, you are expected to uphold it in all interactions. diff --git a/MANIFEST.in b/MANIFEST.in index 5cf8a75..a7c2fc8 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -1,2 +1,31 @@ -include constava/data/* -include requirements.txt \ No newline at end of file +recursive-include constava/internal-data * + +include requirements.txt +include LICENSE +include authors.md +include CITATION.cff +include CONTRIBUTING.md +include CODE_OF_CONDUCT.md + +global-exclude .DS_Store +global-exclude *.pyc +global-exclude *.pyo +global-exclude __pycache__ +global-exclude *.log +global-exclude *.tmp +global-exclude *.swp +global-exclude *.bak +global-exclude *.orig + +global-exclude *.egg-info +global-exclude .pytest_cache +global-exclude .coverage +global-exclude htmlcov +global-exclude .ruff_cache +global-exclude .mypy_cache +global-exclude .tox + +global-exclude dist +global-exclude build +global-exclude .idea +global-exclude .vscode diff --git a/Makefile b/Makefile index 6c7e37a..b1a75e4 100644 --- a/Makefile +++ b/Makefile @@ -3,13 +3,15 @@ PACKAGE_NAME = constava .PHONY: build install uninstall publish clean build: - python3 setup.py sdist bdist_wheel +# python3 setup.py sdist bdist_wheel + python3 -m build install: - pip install dist/$(PACKAGE_NAME)-*.tar.gz + python3 -m pip install dist/$(PACKAGE_NAME)-*.tar.gz +.PHONY: test test: - python -m $(PACKAGE_NAME) test + constava test uninstall: -pip uninstall -y $(PACKAGE_NAME) @@ -18,4 +20,4 @@ publish: twine upload dist/* clean: - rm -rf dist build $(PACKAGE_NAME).egg-info \ No newline at end of file + rm -rf dist build $(PACKAGE_NAME).egg-info diff --git a/README.md b/README.md index 59d79db..5b966ac 100644 --- a/README.md +++ b/README.md @@ -14,6 +14,8 @@ # Constava +> *Conformational states probability & conformational state variability from a protein structure ensemble* + ## Table of content * [Table of content](#table-of-content) @@ -50,7 +52,7 @@ Constava analyzes conformational ensembles calculating conformational state propensities and conformational state variability. The conformational state propensities indicate the likelihood of a residue residing in a given conformational state, while the conformational state variability is a measure -of the residues ability to transiton between conformational states. +of the residues ability to transition between conformational states. Each conformational state is a statistical model of based on the backbone dihedrals (phi, psi). The default models were derived from an analysis of NMR @@ -68,14 +70,14 @@ submodule, which supports a wide range of MD and structure formats. ## Installation ### Prerequisites -- Python 3.8 or higher +- Python 3.8 or higher (up to 3.14 inclusive) - pip [](#constava) ### Installation through PyPI -We recommend this installation for most users. +We *recommend* this installation for most users. ```sh # Create a virtual environment (optional but recommended): @@ -95,7 +97,7 @@ If the package requires to be uninstalled, run `pip uninstall constava`. ### Installation through conda -To install constava through conda please follow the instructions below (both [Conda-Forge](https://conda-forge.org) and [Bioconda](https://bioconda.github.io) channels are required to install Constava dependencies). +To install Constava through conda please follow the instructions below (both [Conda-Forge](https://conda-forge.org) and [Bioconda](https://bioconda.github.io) channels are required to install Constava dependencies). ```sh # Create a conda environment (optional but recommended): @@ -116,7 +118,7 @@ If the package requires to be uninstalled, run `conda remove constava`. ### Installation from the source To download and install the latest version of the software from the source code -follow the instructions below. +follow the instructions below (you will have to install `wheel`, `build` & `setuptools`) ```sh # Clone the repository: @@ -127,6 +129,9 @@ cd constava python3 -m venv constava source constava/bin/activate +# Install the building dependencies: +python3 -m pip install wheel build setuptools + # Build and install the package from the packages root directory: # ... build package from source make build @@ -157,8 +162,10 @@ conda install libtiff To use constava's Docker image generated by the Biocontainers project based on the Bioconda package, follow the instructions below. You can find the container -tags on https://quay.io/repository/biocontainers/constava?tab=tags. In this -example, the latest tag is `1.1.0--pyhdfd78af_0`: +tags on +[the Biocontainers archive](https://quay.io/repository/biocontainers/constava?tab=tags). + +In this example, the latest tag is `1.1.0--pyhdfd78af_0`: ```sh # Pull the constava image from quay.io @@ -240,12 +247,12 @@ The `constava fit-model` can be used to train a custom probabilistic model of conformational states. The default models were derived from an analysis of NMR ensembles and chemical shifts; they cover six conformational states: -* Core Helix - Exclusively alpha-helical, low backbone dynamics -* Surrounding Helix - Mostly alpha-helical, high backbone dynamics -* Core Sheet - Exclusively beta-sheet, low backbone dynamics -* Surrounding Sheet - Mostly extended conformation, high backbone dynamics -* Turn - Mostly turn, high backbone dynamics -* Other - Mostly coil, high backbone dynamics +- *Core Helix* - Exclusively alpha-helical, low backbone dynamics +- *Surrounding Helix* - Mostly alpha-helical, high backbone dynamics +- *Core Sheet* - Exclusively beta-sheet, low backbone dynamics +- *Surrounding Sheet* - Mostly extended conformation, high backbone dynamics +- *Turn* - Mostly turn, high backbone dynamics +- *Other* - Mostly coil, high backbone dynamics [](#constava) @@ -255,7 +262,9 @@ To extract dihedral angles from a trajectory the `constava dihedrals` submodule is used. ``` -usage: constava dihedrals [-h] [-s ] [-f [ ...]] [-o OUTPUT] [--selection SELECTION] [--precision PRECISION] [--degrees] [-O] +usage: constava dihedrals [-h] [-s ] [-f [ ...]] + [-o OUTPUT] [--selection SELECTION] [--precision PRECISION] + [--degrees] [-O] The `constava dihedrals` submodule is used to extract the backbone dihedrals needed for the analysis from conformational ensembles. By default the results @@ -300,8 +309,16 @@ To analyze the backbone dihedral angles extracted from a conformational ensemble the `constava analyze` submodule is used. ``` -usage: constava analyze [-h] [-i [ ...]] [--input-format {auto,xvg,csv}] [-o ] [--output-format {auto,csv,json,tsv}] [-m ] [--window [ ...]] - [--window-series [ ...]] [--bootstrap [ ...]] [--bootstrap-series [ ...]] [--bootstrap-samples ] [--degrees] [--precision ] [--seed ] [-v] +usage: constava analyze [-h] [-i [ ...]] + [--input-format {auto,xvg,csv}] [-o ] + [--output-format {auto,csv,json,tsv}] [-m ] + [--window [ ...]] [--window-series [ ...]] + [--bootstrap [ ...]] + [--bootstrap-series [ ...]] + [--bootstrap-samples ] + [--degrees] [--precision ] + [--indent_size ] [--seed ] + [-v] The `constava analyze` submodule analyzes the provided backbone dihedral angles and infers the propensities for each residue to reside in a given @@ -336,7 +353,7 @@ Conformational state model options: Load a conformational state model from the given pickled file. If not provided, the default model will be used. -Subsampling options: +Sub-sampling options: --window [ ...] Do inference using a moving reading-frame. Each reading frame consists of consecutive samples. Multiple @@ -363,19 +380,23 @@ Miscellaneous options: --degrees Set this flag, if dihedrals in the input files are in degrees. --precision Sets the number of decimals in the output files. + --indent_size Sets the number of spaces used to indent + the output document (default: 0) --seed Set random seed for bootstrap sampling -v, --verbose Set verbosity level of screen output. Flag can be given multiple times (up to 2) to gradually increase output to debugging mode. ``` -An example: +An example with debug-level output: ```sh # Run constava with debug-level output constava analyze \ -i "2mkx_dihedrals.csv" \ - -o "2mkx_constava.json" --output-format json \ + -o "2mkx_constava.json" \ + --output-format json \ + --indent_size 4 \ --window 3 5 25 \ -vv ``` @@ -388,7 +409,10 @@ To train a custom probabilistic model of conformational states, the `constava f submodule is used. ``` -usage: constava fit-model [-h] [-i ] -o [--model-type {kde,grid}] [--kde-bandwidth ] [--grid-points ] [--degrees] [-v] +usage: constava fit-model [-h] [-i ] -o + [--model-type {kde,grid}] [--kde-bandwidth ] + [--grid-points ] [--degrees] + [-v] The `constava fit-model` submodule is used to generate the probabilistic conformational state models used in the analysis. By default, when running @@ -439,7 +463,7 @@ Miscellaneous options: debugging mode. ``` -An example: +An example using the default dataset: ```sh # Generates a faster 'grid-interpolation model' using the default dataset @@ -503,6 +527,7 @@ c.set_param("window", [1,3,5]) # Run the calculation and write results c.run() ``` + This protein, with 48 residues and 100 frames per residue runs in about 1 minute. The original MD ensembles from the manuscript can be found in @@ -629,14 +654,14 @@ https://orcid.org/0000-0002-4313-3845) - ## Acknowledgments -We thank Adrian Diaz [![ORCID](https://orcid.org/sites/default/files/images/orcid_16x16.png)](https://orcid.org/0000-0003-0165-1318) for the invaluable help in the distribution of this software. +We thank Adrián Díaz [![ORCID](https://orcid.org/sites/default/files/images/orcid_16x16.png)](https://orcid.org/0000-0003-0165-1318) for the invaluable help in the distribution of this software. [](#constava) ## Contact -Wim Vranken - [wim.vranken@vub.be](mailto:wim.vranken@vub.be) - -Bio2Byte website: [https://bio2byte.be/](https://bio2byte.be/) +1. Maintainers - [bio2byte@vub.be](bio2byte@vub.be) +1. Wim Vranken - [wim.vranken@vub.be](mailto:wim.vranken@vub.be) +1. Bio2Byte website: [https://bio2byte.be/](https://bio2byte.be/) [](#constava) diff --git a/authors.md b/authors.md new file mode 100644 index 0000000..86d49d7 --- /dev/null +++ b/authors.md @@ -0,0 +1,71 @@ +title: Authors + +Primary Authors +=============== + +* __[Jose Gavalda-Garcia ♠](https://orcid.org/0000-0001-6431-3442)__ + + - Interuniversity Institute of Bioinformatics in Brussels, ULB-VUB, Brussels, Belgium + - Structural Biology Brussels, Vrije Universiteit Brussel, Brussels, Belgium + + **Author contributed equally to this work together David Bickel.** + +* __[David Bickel ♠](https://orcid.org/0000-0003-0332-8338)__ + + - Interuniversity Institute of Bioinformatics in Brussels, ULB-VUB, Brussels, Belgium + - Structural Biology Brussels, Vrije Universiteit Brussel, Brussels, Belgium + + **Author contributed equally to this work together Jose Gavalda-Garcia.** + +* __[Joel Roca-Martinez](https://orcid.org/0000-0002-4313-3845)__ + + - Interuniversity Institute of Bioinformatics in Brussels, ULB-VUB, Brussels, Belgium + - Structural Biology Brussels, Vrije Universiteit Brussel, Brussels, Belgium + +* __[Daniele Raimondi](https://orcid.org/0000-0003-1157-1899)__ + + - ESAT-STADIUS, KU Leuven, Leuven, Belgium + + +* __[Gabriele Orlando](https://orcid.org/0000-0002-5935-5258)__ + + - Switch Laboratory, KU Leuven Leuven, Belgium + +* __[Wim Vranken](https://orcid.org/0000-0001-7470-4324)__ + + - Interuniversity Institute of Bioinformatics in Brussels, ULB-VUB, Brussels, Belgium + - Structural Biology Brussels, Vrije Universiteit Brussel, Brussels, Belgium + + +Main Contributors +================== + +* __[Adrián Díaz](https://orcid.org/0000-0003-0165-1318)__ + + - Interuniversity Institute of Bioinformatics in Brussels, ULB-VUB, Brussels, Belgium + - Structural Biology Brussels, Vrije Universiteit Brussel, Brussels, Belgium + + He is the Scientific collaborator at the Bio2Byte group. He contributes to + develop and maintain software applications within the group. + + **Adrián continues to keep this project up-to-date and works on upgrades and fixes.** + +* __[Boris Depoortere](https://www.vibtrainingandconferences.be/trainer/boris-depoortere)__ + + - VIB Data Core, ELIXIR, Belgium + + Boris Depoortere is a bioinformatician who has been strengthening the + Compute Team of Data Core since November 2023. + + **Author contributed to the publication of this tool on Galaxy together Adrián Díaz and Iman Jouiad.** + +More Contributors +================== + +The incomplete list of individuals below have provided patches or otherwise +contributed to the project prior to the project being hosted on GitHub. See the +GitHub commit log for a list of recent contributors. We would like to thank +everyone who has contributed to the project in any way. + +* Iman Jouiad +* and many others who helped by reporting bugs... diff --git a/constava/__init__.py b/constava/__init__.py index 949bb3a..1af89c0 100644 --- a/constava/__init__.py +++ b/constava/__init__.py @@ -1,2 +1,5 @@ +""" +Constava upper module. +""" from .wrapper import Constava, ConstavaParameters -from .utils.constants import CONSTAVA_VERSION as __version__ \ No newline at end of file +from .utils.constants import CONSTAVA_VERSION as __version__ diff --git a/constava/__main__.py b/constava/__main__.py index ba32392..f13773d 100644 --- a/constava/__main__.py +++ b/constava/__main__.py @@ -1,6 +1,8 @@ -"""constava.__main__ is the executable for the command line functionality of +"""constava.__main__ is the executable for the command line functionality of the tool.""" -import os, sys + +import os +import sys import argparse import textwrap as tw from constava import Constava, ConstavaParameters, __version__ @@ -9,55 +11,71 @@ def parse_parameters(cmdline_arguments): - """Parse command line arguments and return them as ConstavaParameters object - """ - parser = argparse.ArgumentParser(description=tw.dedent( - """\ - Constava analyzes conformational ensembles calculating conformational state - propensities and conformational state variability. The conformational state - propensities indicate the likelihood of a residue residing in a given - conformational state, while the conformational state variability is a measure - of the residues ability to transiton between conformational states. - - Each conformational state is a statistical model of based on the backbone + """Parse command line arguments and return them as ConstavaParameters object""" + parser = argparse.ArgumentParser( + description=tw.dedent( + """\ + Constava analyzes conformational ensembles calculating conformational state + propensities and conformational state variability. The conformational state + propensities indicate the likelihood of a residue residing in a given + conformational state, while the conformational state variability is a measure + of the residues ability to transition between conformational states. + + Each conformational state is a statistical model of based on the backbone dihedrals (phi, psi). The default models were derived from an analysis of NMR - ensembles and chemical shifts. To analyze a conformational ensemble, the phi- - and psi-angles for each conformational state in the ensemble need to be - provided. - - The `constava dihedrals` submodule provides a simple way to extract backbone + ensembles and chemical shifts. To analyze a conformational ensemble, the phi- + and psi-angles for each conformational state in the ensemble need to be + provided. + + The `constava dihedrals` submodule provides a simple way to extract backbone dihedral angles from MD simulations or PDB ensembles. For more information run: `constava dihedrals -h`. Alternatively, the backbone dihedrals may be extracted with GROMACS' `gmx chi` module. The `constava analyze` submodule analyzes the provided backbone dihedral angles - and infers the propensities for each residue to reside in a given + and infers the propensities for each residue to reside in a given conformational state. For more information run: `constava analyze -h`. The `constava fit-model` can be used to train a custom probabilistic model of - confromational states. The default models were derived from an analysis of NMR + conformational states. The default models were derived from an analysis of NMR ensembles and chemical shifts; they cover six conformational states: * Core Helix - Exclusively alpha-helical, low backbone dynamics * Surrounding Helix - Mostly alpha-helical, high backbone dynamics * Core Sheet - Exclusively beta-sheet, low backbone dynamics * Surrounding Sheet - Mostly extended conformation, high backbone dynamics * Turn - Mostly turn, high backbone dynamics - * Other - Mostly coil, high backbone dynamics"""), - formatter_class=argparse.RawTextHelpFormatter, add_help=False) - + * Other - Mostly coil, high backbone dynamics""" + ), + formatter_class=argparse.RawTextHelpFormatter, + add_help=False, + ) + # General flags for the main software - genOpt = parser.add_argument_group("Generic options") - genOpt.add_argument("-h", "--help", action="help", help=tw.dedent( - """\ - Show this help message and exit. For detailed - information on the subcommands, run: - `%(prog)s SUBCOMMAND -h`""")) - genOpt.add_argument("--version", action="version", version=f"%(prog)s {__version__}", - help="Show the program's version number and exit") - - subparsers = parser.add_subparsers(title="Subcommands", - dest="subcommand", required=True, help=tw.dedent( - """\ + gen_opt = parser.add_argument_group("Generic options") + gen_opt.add_argument( + "-h", + "--help", + action="help", + help=tw.dedent( + """\ + Show this help message and exit. For detailed + information on the subcommands, run: + `%(prog)s SUBCOMMAND -h`""" + ), + ) + gen_opt.add_argument( + "--version", + action="version", + version=f"%(prog)s {__version__}", + help="Show the program's version number and exit", + ) + + subparsers = parser.add_subparsers( + title="Subcommands", + dest="subcommand", + required=True, + help=tw.dedent( + """\ fit-model Fit a custom conformational state model analyze @@ -65,245 +83,461 @@ def parse_parameters(cmdline_arguments): dihedrals Obtain the phi/psi backbone dihedral angles from a MD simulation test - Run unit tests of the installed package""")) + Run unit tests of the installed package""" + ), + ) # ====================== # Subparser: fit-model # ====================== - parser_fit_model = subparsers.add_parser("fit-model", description=tw.dedent( - """\ + parser_fit_model = subparsers.add_parser( + "fit-model", + description=tw.dedent( + """\ The `constava fit-model` submodule is used to generate the probabilistic conformational state models used in the analysis. By default, when running - `constava analyze` these models are generated on-the-fly. In selected cases + `constava analyze` these models are generated on-the-fly. In selected cases generating a model beforehand and loading it can be useful, though. We provide two model types. kde-Models are the default. They are fast to fit - but may be slow in the inference in large conformational ensembles (e.g., + but may be slow in the inference in large conformational ensembles (e.g., long-timescale MD simulations). The idea of grid-Models is, to replace the continuous probability density function of the kde-Model by a fixed set - of grid-points. The PDF for any sample is then estimated by linear + of grid-points. The PDF for any sample is then estimated by linear interpolation between the nearest grid points. This is slightly less - accurate than the kde-Model but speeds up inference significantly."""), - formatter_class=argparse.RawTextHelpFormatter) - - fitIO = parser_fit_model.add_argument_group("Input and output options") - fitIO.add_argument("-i", "--input", type=str, metavar="", help=tw.dedent( - """\ + accurate than the kde-Model but speeds up inference significantly.""" + ), + formatter_class=argparse.RawTextHelpFormatter, + ) + + fit_io = parser_fit_model.add_argument_group("Input and output options") + fit_io.add_argument( + "-i", + "--input", + type=str, + metavar="", + help=tw.dedent( + """\ The data to which the new conformational state models will - be fitted. It should be provided as a JSON file. The - top-most key should indicate the names of the + be fitted. It should be provided as a JSON file. The + top-most key should indicate the names of the conformational states. On the level below, lists of phi-/ - psi pairs for each stat should be provided. If not provided - the default data from the publication will be used.""")) - fitIO.add_argument("-o", "--output", type=str, metavar="", required=True, help=tw.dedent( - """\ + psi pairs for each stat should be provided. If not provided + the default data from the publication will be used.""" + ), + ) + fit_io.add_argument( + "-o", + "--output", + type=str, + metavar="", + required=True, + help=tw.dedent( + """\ Write the generated model to a pickled file, that can be - loaded gain using `constava analyze --load-model`""")) - - fitMdl = parser_fit_model.add_argument_group("Conformational state model options") - fitMdl.add_argument("--model-type", choices=["kde", "grid"], default="kde", help=tw.dedent( - """\ - The probabilistic conformational state model used. The + loaded gain using `constava analyze --load-model`""" + ), + ) + + fit_mdl = parser_fit_model.add_argument_group("Conformational state model options") + fit_mdl.add_argument( + "--model-type", + choices=["kde", "grid"], + default="kde", + help=tw.dedent( + """\ + The probabilistic conformational state model used. The default is `kde`. The alternative `grid` runs significantly faster while slightly sacrificing accuracy: {'kde', 'grid'} - (default: 'kde')""")) - fitMdl.add_argument("--kde-bandwidth", type=float, metavar="", default=.13, help=tw.dedent( - """\ - This flag controls the bandwidth of the Gaussian kernel - density estimator. (default: 0.13)""")) - fitMdl.add_argument("--grid-points", type=int, metavar="", default=10_000, help=tw.dedent( - """\ - This flag controls how many grid points are used to + (default: 'kde')""" + ), + ) + fit_mdl.add_argument( + "--kde-bandwidth", + type=float, + metavar="", + default=0.13, + help=tw.dedent( + """\ + This flag controls the bandwidth of the Gaussian kernel + density estimator. (default: 0.13)""" + ), + ) + fit_mdl.add_argument( + "--grid-points", + type=int, + metavar="", + default=10_000, + help=tw.dedent( + """\ + This flag controls how many grid points are used to describe the probability density function. Only applies if - `--model-type` is set to `grid`. (default: 10000)""")) - - fitMisc = parser_fit_model.add_argument_group("Miscellaneous options") - fitMisc.add_argument("--degrees", action="store_true", help=tw.dedent( - """\ - Set this flag, if dihedrals in `model-data` are in degrees - instead of radians.""")) - fitMisc.add_argument("-v", "--verbose", action="count", default=0, help=tw.dedent( - """\ - Set verbosity level of screen output. Flag can be given - multiple times (up to 2) to gradually increase output to - debugging mode.""")) - + `--model-type` is set to `grid`. (default: 10000)""" + ), + ) + + fit_misc = parser_fit_model.add_argument_group("Miscellaneous options") + fit_misc.add_argument( + "--degrees", + action="store_true", + help=tw.dedent( + """\ + Set this flag, if dihedrals in `model-data` are in degrees + instead of radians.""" + ), + ) + fit_misc.add_argument( + "-v", + "--verbose", + action="count", + default=0, + help=tw.dedent( + """\ + Set verbosity level of screen output. Flag can be given + multiple times (up to 2) to gradually increase output to + debugging mode.""" + ), + ) + # ==================== # Subparser: analyze # ==================== - parser_analyze = subparsers.add_parser("analyze", description=tw.dedent( - """\ + parser_analyze = subparsers.add_parser( + "analyze", + description=tw.dedent( + """\ The `constava analyze` submodule analyzes the provided backbone dihedral angles - and infers the propensities for each residue to reside in a given - conformational state. + and infers the propensities for each residue to reside in a given + conformational state. - Each conformational state is a statistical model of based on the backbone + Each conformational state is a statistical model of based on the backbone dihedrals (phi, psi). The default models were derived from an analysis of NMR - ensembles and chemical shifts. To analyze a conformational ensemble, the phi- - and psi-angles for each conformational state in the ensemble need to be - provided. - - As input data the backbone dihedral angles extracted from the conformational - ensemble need to be provided. Those can be generated using the + ensembles and chemical shifts. To analyze a conformational ensemble, the phi- + and psi-angles for each conformational state in the ensemble need to be + provided. + + As input data the backbone dihedral angles extracted from the conformational + ensemble need to be provided. Those can be generated using the `constava dihedrals` submodule (`--input-format csv`) or GROMACS' - `gmx chi` module (`--input-format xvg`)."""), - formatter_class=argparse.RawTextHelpFormatter) - - anaIO = parser_analyze.add_argument_group("Input & output options") - anaIO.add_argument("-i", "--input", nargs="+", type=str, metavar="", - help="Input file(s) that contain the dihedral angles.") - anaIO.add_argument("--input-format", choices=["auto", "xvg", "csv"], default="auto", - help="Format of the input file: {'auto', 'csv', 'xvg'}") - anaIO.add_argument("-o", "--output", type=str, metavar="", - help="The file to write the results to.") - anaIO.add_argument("--output-format", choices=["auto", "csv", "json", "tsv"], default="auto", - help="Format of output file: {'csv', 'json', 'tsv'}. (default: 'auto')") - - anaMdl = parser_analyze.add_argument_group("Conformational state model options") - anaMdl.add_argument("-m", "--load-model", type=str, metavar="", help=tw.dedent( - """\ - Load a conformational state model from the given pickled - file. If not provided, the default model will be used.""")) - - anaSmpl = parser_analyze.add_argument_group("Subsampling options") - anaSmpl.add_argument("--window", metavar="", type=int, nargs='+', help=tw.dedent( - """\ - Do inference using a moving reading-frame. Each reading - frame consists of consecutive samples. Multiple - values can be provided.""")) - anaSmpl.add_argument("--window-series", metavar="", type=int, nargs='+', help=tw.dedent( - """\ - Do inference using a moving reading-frame. Each reading - frame consists of consecutive samples. Return the + `gmx chi` module (`--input-format xvg`).""" + ), + formatter_class=argparse.RawTextHelpFormatter, + ) + + ana_io = parser_analyze.add_argument_group("Input & output options") + ana_io.add_argument( + "-i", + "--input", + nargs="+", + type=str, + metavar="", + help="Input file(s) that contain the dihedral angles.", + ) + ana_io.add_argument( + "--input-format", + choices=["auto", "xvg", "csv"], + default="auto", + help="Format of the input file: {'auto', 'csv', 'xvg'}", + ) + ana_io.add_argument( + "-o", + "--output", + type=str, + metavar="", + help="The file to write the results to.", + ) + ana_io.add_argument( + "--output-format", + choices=["auto", "csv", "json", "tsv"], + default="auto", + help="Format of output file: {'csv', 'json', 'tsv'}. (default: 'auto')", + ) + + ana_mdl = parser_analyze.add_argument_group("Conformational state model options") + ana_mdl.add_argument( + "-m", + "--load-model", + type=str, + metavar="", + help=tw.dedent( + """\ + Load a conformational state model from the given pickled + file. If not provided, the default model will be used.""" + ), + ) + + ana_smpl = parser_analyze.add_argument_group("Sub-sampling options") + ana_smpl.add_argument( + "--window", + metavar="", + type=int, + nargs="+", + help=tw.dedent( + """\ + Do inference using a moving reading-frame. Each reading + frame consists of consecutive samples. Multiple + values can be provided.""" + ), + ) + ana_smpl.add_argument( + "--window-series", + metavar="", + type=int, + nargs="+", + help=tw.dedent( + """\ + Do inference using a moving reading-frame. Each reading + frame consists of consecutive samples. Return the results for every window rather than the average. This can - result in very large output files. Multiple values can be - provided.""")) - anaSmpl.add_argument("--bootstrap", metavar="", type=int, nargs='+', help=tw.dedent( - """\ - Do inference using samples obtained through - bootstrapping. Multiple values can be provided.""")) - anaSmpl.add_argument("--bootstrap-series", metavar="", type=int, nargs='+', help=tw.dedent( - """\ - Do inference using samples obtained through + result in very large output files. Multiple values can be + provided.""" + ), + ) + ana_smpl.add_argument( + "--bootstrap", + metavar="", + type=int, + nargs="+", + help=tw.dedent( + """\ + Do inference using samples obtained through + bootstrapping. Multiple values can be provided.""" + ), + ) + ana_smpl.add_argument( + "--bootstrap-series", + metavar="", + type=int, + nargs="+", + help=tw.dedent( + """\ + Do inference using samples obtained through bootstrapping. Return the results for every subsample - rather than the average. This can result in very - large output files. Multiple values can be provided.""")) - anaSmpl.add_argument("--bootstrap-samples", metavar="", type=int, default=500, help=tw.dedent( - """\ + rather than the average. This can result in very + large output files. Multiple values can be provided.""" + ), + ) + ana_smpl.add_argument( + "--bootstrap-samples", + metavar="", + type=int, + default=500, + help=tw.dedent( + """\ When bootstrapping, sample times from the input data. - (default: 500)""")) - - anaMisc = parser_analyze.add_argument_group("Miscellaneous options") - anaMisc.add_argument("--degrees", action="store_true", help=tw.dedent( - """\ - Set this flag, if dihedrals in the input files are in - degrees.""")) - anaMisc.add_argument("--precision", metavar="", type=int, default=4, - help="Sets the number of decimals in the output files.") - anaMisc.add_argument("--seed", metavar="", type=int, default=None, - required=False, help="Set random seed for bootstrap sampling") - anaMisc.add_argument("-v", "--verbose", action="count", default=0, help=tw.dedent( - """\ - Set verbosity level of screen output. Flag can be given - multiple times (up to 2) to gradually increase output to - debugging mode.""")) + (default: 500)""" + ), + ) + + ana_misc = parser_analyze.add_argument_group("Miscellaneous options") + ana_misc.add_argument( + "--degrees", + action="store_true", + help=tw.dedent( + """\ + Set this flag, if dihedrals in the input files are in + degrees.""" + ), + ) + ana_misc.add_argument( + "--precision", + metavar="", + type=int, + default=4, + help="Sets the number of decimals in the output files.", + ) + ana_misc.add_argument( + "--indent_size", + metavar="", + type=int, + default=0, + help="Sets the number of spaces used to indent the output document.", + ) + ana_misc.add_argument( + "--seed", + metavar="", + type=int, + default=None, + required=False, + help="Set random seed for bootstrap sampling", + ) + ana_misc.add_argument( + "-v", + "--verbose", + action="count", + default=0, + help=tw.dedent( + """\ + Set verbosity level of screen output. Flag can be given + multiple times (up to 2) to gradually increase output to + debugging mode.""" + ), + ) # ===================== # Subparser: dihedrals # ===================== - parser_dihedrals = subparsers.add_parser("dihedrals", description=tw.dedent( - """\ + parser_dihedrals = subparsers.add_parser( + "dihedrals", + description=tw.dedent( + """\ The `constava dihedrals` submodule is used to extract the backbone dihedrals - needed for the analysis from confromational ensembles. By default the results - are written out in radians as this is the preferred format for + needed for the analysis from conformational ensembles. By default the results + are written out in radians as this is the preferred format for `constava analyze`. - + Note: For the first and last residue in a protein only one backbone dihedral - can be extracted. Thus, those residues are omitted by default."""), - formatter_class=argparse.RawTextHelpFormatter) - - dihIO = parser_dihedrals.add_argument_group("Input & output options") - dihIO.add_argument("-s", "--structure", metavar="", - help="Structure file with atomic information: [pdb, gro, tpr]") - dihIO.add_argument("-f", "--trajectory", nargs="+", metavar="", - help="Trajectory file with coordinates: [pdb, gro, trr, xtc, crd, nc]") - dihIO.add_argument("-o", "--output", default=None, required=False, - help="CSV file to write dihedral information to. (default: dihedrals.csv)") - - dihMisc = parser_dihedrals.add_argument_group("Input & output options") - dihMisc.add_argument("--selection", default="protein", - help="Selection for the dihedral calculation. (default: 'protein')") - dihMisc.add_argument("--precision", default=5, type=int, - help="Defines the number of decimals written for the dihedrals. (default: 5)") - dihMisc.add_argument("--degrees", action="store_true", - help="If set results are written in degrees instead of radians.") - dihMisc.add_argument("-O", "--overwrite", action="store_true", - help="If set any previously generated output will be overwritten.") + can be extracted. Thus, those residues are omitted by default.""" + ), + formatter_class=argparse.RawTextHelpFormatter, + ) + + dih_io = parser_dihedrals.add_argument_group("Input & output options") + dih_io.add_argument( + "-s", + "--structure", + metavar="", + help="Structure file with atomic information: [pdb, gro, tpr]", + ) + dih_io.add_argument( + "-f", + "--trajectory", + nargs="+", + metavar="", + help="Trajectory file with coordinates: [pdb, gro, trr, xtc, crd, nc]", + ) + dih_io.add_argument( + "-o", + "--output", + default=None, + required=False, + help="CSV file to write dihedral information to. (default: dihedrals.csv)", + ) + + dih_misc = parser_dihedrals.add_argument_group("Input & output options") + dih_misc.add_argument( + "--selection", + default="protein", + help="Selection for the dihedral calculation. (default: 'protein')", + ) + dih_misc.add_argument( + "--precision", + default=5, + type=int, + help="Defines the number of decimals written for the dihedrals. (default: 5)", + ) + dih_misc.add_argument( + "--degrees", + action="store_true", + help="If set results are written in degrees instead of radians.", + ) + dih_misc.add_argument( + "-O", + "--overwrite", + action="store_true", + help="If set any previously generated output will be overwritten.", + ) # ====================== # Subparser: test # ====================== - parser_test = subparsers.add_parser("test", description=tw.dedent( - """\ - The `constava test` submodule runs a couple of test cases to check, if - consistent results are achieved. This should be done once after - installation and takes about a minute."""), - formatter_class=argparse.RawTextHelpFormatter) + parser_test = subparsers.add_parser( + "test", + description=tw.dedent( + """\ + The `constava test` submodule runs a couple of test cases to check, if + consistent results are achieved. This should be done once after + installation and takes about a minute.""" + ), + formatter_class=argparse.RawTextHelpFormatter, + ) + + parser_test.add_argument( + "-v", + "--verbose", + action="count", + default=0, + help=tw.dedent( + """\ + Set verbosity level of screen output. Flag can be given + multiple times (up to 2) to gradually increase output to + debugging mode.""" + ), + ) # Parse command line arguments return parser.parse_args(cmdline_arguments) + def run_fit_model(args): """Run fit-model subcommand when invoked from command line""" - # Initialze and run Constava + + # Initialize and run Constava cva = Constava(ConstavaParameters(verbose=args.verbose)) + csmodel = cva.fit_csmodel( - model_type = args.model_type, - model_data = args.input, - kde_bandwidth = args.kde_bandwidth, - grid_points = args.grid_points, - model_data_degrees = args.degrees) + model_type=args.model_type, + model_data=args.input, + kde_bandwidth=args.kde_bandwidth, + grid_points=args.grid_points, + model_data_degrees=args.degrees, + ) + # Write the fitted model out as a pickle csmodel.dump_pickle(args.output) + def run_analyze(args): """Run analyze subcommand when invoked from command line.""" + # Convert command line arguments to ConstavaParameters params = ConstavaParameters(verbose=args.verbose) params.input_files = args.input params.input_format = args.input_format params.output_file = args.output params.output_format = args.output_format + params.model_load = args.load_model params.window = args.window params.window_series = args.window_series + params.bootstrap = args.bootstrap params.bootstrap_series = args.bootstrap_series params.bootstrap_samples = args.bootstrap_samples + params.input_degrees = args.degrees params.precision = args.precision + params.indent_size = args.indent_size params.seed = args.seed - # Initialze and run Constava + + # Initialize and run Constava cva = Constava(params) cva.run() + def run_dihedrals(args): """Run analyze subcommand when invoked from command line.""" + # Set output to default value if needed args.output = args.output or "dihedrals.csv" if not args.overwrite and os.path.exists(args.output): raise FileExistsError(f"Cannot overwrite existing file: {args.output}") + # Calculate dihedrals - dihedrals = calculate_dihedrals(args.structure, args.trajectory, - args.selection, args.degrees) + dihedrals = calculate_dihedrals( + args.structure, args.trajectory, args.selection, args.degrees + ) + # Write results - float2str = f"%.{args.precision}f" # Definition of float format in output + float2str = f"%.{args.precision}f" # Definition of float format in output dihedrals.to_csv(args.output, header=True, index=False, float_format=float2str) + def main(): """main function executed when running script in command line mode""" # Parse command line parameters args = parse_parameters(sys.argv[1:]) + if args.subcommand == "fit-model": run_fit_model(args) elif args.subcommand == "analyze": @@ -311,7 +545,8 @@ def main(): elif args.subcommand == "dihedrals": run_dihedrals(args) elif args.subcommand == "test": - run_unittest() + run_unittest(args.verbose) + if __name__ == "__main__": - sys.exit(main()) \ No newline at end of file + sys.exit(main()) diff --git a/constava/calc/__init__.py b/constava/calc/__init__.py index e69de29..53c0006 100644 --- a/constava/calc/__init__.py +++ b/constava/calc/__init__.py @@ -0,0 +1,3 @@ +""" +constava.calc module. +""" diff --git a/constava/calc/calculator.py b/constava/calc/calculator.py index bf7ded9..7e074d3 100644 --- a/constava/calc/calculator.py +++ b/constava/calc/calculator.py @@ -1,35 +1,86 @@ -"""constava.calculator contains the calculator class that calculates the +"""constava.calc.calculator contains the calculator class that calculates the conformational state propensities and conformational state variability from a protein ensemble """ +import os +import multiprocessing +import logging +from concurrent.futures import ProcessPoolExecutor, wait, FIRST_COMPLETED from typing import List +import numpy as np + import tqdm from .subsampling import SubsamplingABC, SubsamplingMethodError from .csmodels import ConfStateModelABC from ..utils.ensembles import ProteinEnsemble from ..utils.results import ConstavaResults, ConstavaResultsEntry +# The logger for the wrapper +logger = logging.getLogger("Constava") + +_SELF_WORKER_CSMODEL: ConfStateModelABC = None +_SELF_WORKER_METHODS: List[SubsamplingABC] = None + + +def _init_self_worker(csmodels, methods): + global _SELF_WORKER_CSMODEL, _SELF_WORKER_METHODS + _SELF_WORKER_CSMODEL = csmodels + _SELF_WORKER_METHODS = methods + + +def _self_compute_logpdf_worker(phipsi: np.ndarray): + """ + Worker function executed in a child process. + + Performance change: + - Returns two lists aligned to method order instead of a nested defaultdict, + greatly reducing pickle/serialization overhead. + """ + csmodel = _SELF_WORKER_CSMODEL + methods = _SELF_WORKER_METHODS + + logpdf = csmodel.get_logpdf(phipsi) + + # Return plain lists to minimize serialization costs. + # props_list[i] and var_list[i] correspond to methods[i]. + props_list = [None] * len(methods) + var_list = [None] * len(methods) + + for method_idx, method in enumerate(methods): + state_propensities, state_variability = method.calculate(logpdf) + + props_list[method_idx] = state_propensities + var_list[method_idx] = state_variability + + return props_list, var_list + def check_subsampling_methods(func): """Decorator for ConfStateCalculator that checks, if appropriate subsampling methods have been defined. """ + def __inner(self, *args, **kwargs): check = [isinstance(m, SubsamplingABC) for m in self.methods] if len(check) < 1: raise SubsamplingMethodError("No subsampling methods specified.") elif not all(check): - raise SubsamplingMethodError("Incompatible subsampling method found. All subsampling methods should inherit from SubsamplingABC.") + raise SubsamplingMethodError( + "Incompatible subsampling method found. All subsampling methods should inherit from SubsamplingABC." + ) return func(self, *args, **kwargs) + return __inner class ConfStateCalculator: - def __init__(self, csmodels: ConfStateModelABC, methods: List[SubsamplingABC] = None): - """Initializes the calcualtor class with given conformational state - models (csmodels) and zero or more subsampling methods. + def __init__( + self, csmodels: ConfStateModelABC, methods: List[SubsamplingABC] = None + ): + """Initializes the calculator class with given conformational state + models (csmodels) and zero or more sub-sampling methods. Parameters: ----------- @@ -37,46 +88,182 @@ def __init__(self, csmodels: ConfStateModelABC, methods: List[SubsamplingABC] = Probabilistic model of conformational states used for the calculation. methods : List[SubsamplingABC] = None - (Optional) A list of subsampling methods to use in the calculation. + (Optional) A list of sub-sampling methods to use in the calculation. """ self.csmodels = csmodels self.methods = methods or [] + # Improvement: keep a reusable process pool to avoid paying startup cost + # on every calculate() call. + self._executor = None + self._executor_max_workers = None + self._mp_context = None + def add_method(self, new_method: SubsamplingABC): - """Adds a new subsampling methods to the calculator.""" + """Adds a new sub-sampling methods to the calculator.""" self.methods.append(new_method) + def close(self): + """Shut down the internal reusable pool, if any.""" + if self._executor is not None: + try: + self._executor.shutdown(wait=True, cancel_futures=False) + finally: + self._executor = None + self._executor_max_workers = None + self._mp_context = None + + def __del__(self): + # Best-effort cleanup (don't raise during GC) + try: + self.close() + except BaseException: + pass + + def _get_mp_context(self): + """ + Try to choose a fast start method. + - 'fork' is typically fastest on Linux (low startup overhead). + - On platforms where 'fork' isn't available/appropriate, fall back to default. + """ + if self._mp_context is not None: + return self._mp_context + + try: + # "fork" is usually fastest on Linux. + ctx = multiprocessing.get_context("fork") + except (ValueError, RuntimeError, AttributeError): + # Fallback to default context ("spawn" on Windows, often "spawn" on macOS). + ctx = multiprocessing.get_context() + + self._mp_context = ctx + return ctx + + def _get_or_create_executor(self, max_workers): + """ + Reuse a cached executor if possible; otherwise create a new one. + + Note: Reusing requires that csmodels/methods are intended to stay the same. + If you mutate methods frequently, consider calling close() and rebuilding. + """ + if self._executor is not None and self._executor_max_workers == max_workers: + return self._executor + + # If something changed, rebuild the pool. + self.close() + + ctx = self._get_mp_context() + + self._executor = ProcessPoolExecutor( + max_workers=max_workers, + initializer=_init_self_worker, + initargs=(self.csmodels, self.methods), + mp_context=ctx, + ) + self._executor_max_workers = max_workers + return self._executor + @check_subsampling_methods def calculate(self, ensemble: ProteinEnsemble) -> List[ConstavaResults]: - """Calculates conformational state propensities and conformational - state variabilites based on the given model and methods for the + """Calculates conformational state propensities and conformational + state variabilities based on the given model and methods for the ProteinEnsemble. - + Parameters: ----------- ensemble : ProteinEnsemble A ProteinEnsemble object with the relevant backbone - dihedal information of the ensemble. + dihedral information of the ensemble. Returns: -------- results : List[ConstavaResults] - A list of ConstavaResults, each representing the same - ProteinEnsemble but calculated with one or more subsampling methods. + A list of ConstavaResults, each representing the same + ProteinEnsemble but calculated with one or more sub-sampling methods. """ + + n_residues = ensemble.n_residues + residues_propensities_variabilities = dict() + future_to_idx = dict() + + try: + max_workers = os.process_cpu_count() + except AttributeError: + max_workers = multiprocessing.cpu_count() + + max_in_flight = max_workers * 2 + + logger.debug( + "Starting inference of log-probability densities & propensities/variability" + ) + + # Improvement: reuse pool across calls to avoid process startup cost + process_pool_executor = self._get_or_create_executor(max_workers=max_workers) + + it = iter(enumerate(ensemble.get_residues())) + in_flight = set() + + with tqdm.tqdm( + total=n_residues, + desc="Residues", + unit="residue", + bar_format="{l_bar}{bar} | {n_fmt}/{total_fmt} " + "[{rate_fmt}, elapsed: {elapsed}, remaining: {remaining}]", + ) as progress_bar: + # Prime the pipeline + for _ in range(min(max_in_flight, n_residues)): + idx, residue = next(it) + + fut = process_pool_executor.submit( + _self_compute_logpdf_worker, residue.phipsi + ) + + future_to_idx[fut] = idx + in_flight.add(fut) + + completed = 0 + while in_flight: + done, in_flight = wait(in_flight, return_when=FIRST_COMPLETED) + + for fut in done: + idx = future_to_idx.pop(fut) + residues_propensities_variabilities[idx] = fut.result() + + progress_bar.update(1) + completed += 1 + + # refill + try: + idx, residue = next(it) + except StopIteration: + continue + + nfut = process_pool_executor.submit( + _self_compute_logpdf_worker, residue.phipsi + ) + + future_to_idx[nfut] = idx + in_flight.add(nfut) + results = [ - ConstavaResults(method = method.getShortName(), protein = ensemble, - state_labels = self.csmodels.get_labels()) + ConstavaResults( + method=method.getShortName(), + protein=ensemble, + state_labels=self.csmodels.get_labels(), + ) for method in self.methods ] - for res in tqdm.tqdm(ensemble.get_residues(), total=ensemble.n_residues, unit='residues'): - logpdf = self.csmodels.get_logpdf(res.phipsi) + for idx, res in enumerate(ensemble.get_residues(sorted_list=True)): + props_list, var_list = residues_propensities_variabilities[idx] - for method, result in zip(self.methods, results): - state_propensities, state_variability = method.calculate(logpdf) - result.add_entry(ConstavaResultsEntry( - res, state_propensities, state_variability)) - - return results + for method_idx, result in enumerate(results): + state_propensities = props_list[method_idx] + state_variability = var_list[method_idx] + + result.add_entry( + ConstavaResultsEntry(res, state_propensities, state_variability), + sorted_insertion=True, + ) + return results diff --git a/constava/calc/csmodels.py b/constava/calc/csmodels.py index c6afb92..5bfbb7f 100644 --- a/constava/calc/csmodels.py +++ b/constava/calc/csmodels.py @@ -1,4 +1,4 @@ -""" constava.csmodels contains various definitions how the conformational +"""constava.calc.csmodels contains various definitions how the conformational states can be represented as probabilistic models. """ @@ -14,17 +14,19 @@ class ConfStateModelLoadingError(ValueError): - pass + """ + Specialized class for a sub-type of ValueError. + """ class ConfStateModelABC(metaclass=abc.ABCMeta): - """AbstractBaseClass for the probabilistic model describing the + """AbstractBaseClass for the probabilistic model describing the conformational states. """ - model_type : str = None + model_type: str = None - def __init__(self, state_labels: List[str], **kwargs): + def __init__(self, state_labels: List[str], **_kwargs): """Initialize probabilistic model of conformational states. The first parameter are the labels of the conformational states, while further parameters describe the probabilistic model. @@ -42,27 +44,30 @@ def get_labels(self): def get_logpdf(self, data: np.ndarray) -> np.ndarray: """Inference of log-probability densities based on the probabilistic model. - + Parameters: ----------- data : Array[N,2] N original observations of (phi, psi) angle pairs. - + Returns: -------- logpdf : Array[M,N] Log-Probability densities for all M probabilistic conformational state models across the N original observations. """ - pass - - @abc.abstractclassmethod + + @classmethod + @abc.abstractmethod def from_fitting(cls, training_data_json: str, **kwargs): - pass + """ + Loads the probabilistic from a training data JSON + """ + def dump_pickle(self, output_file: str): - """Save the probabilistic as a pickle. - + """Save the probabilistic as a pickle file. + Parameters: ----------- output_file : str @@ -73,8 +78,8 @@ def dump_pickle(self, output_file: str): @classmethod def from_pickle(cls, pickled_file: str): - """Load the probabilistic from a pickle. - + """Load the probabilistic from a pickle file. + Parameters: ----------- pickled_file : str @@ -82,15 +87,20 @@ def from_pickle(cls, pickled_file: str): """ with open(pickled_file, "rb") as fhandle: csmodel = pickle.load(fhandle) + if not isinstance(csmodel, cls): - raise ConfStateModelLoadingError(( - "Loaded conformational state models of wrong type: `{0}` " - "(expected: `{1}`)").format(csmodel.model_type, cls.model_type)) + raise ConfStateModelLoadingError( + ( + "Loaded conformational state models of wrong type: `{0}` " + "(expected: `{1}`)" + ).format(csmodel.model_type, cls.model_type) + ) + return csmodel class ConfStateModelKDE(ConfStateModelABC): - """Probabilistic model of conformational states based on a Gaussian kernel + """Probabilistic model of conformational states based on a Gaussian kernel density estimator. Attributes: @@ -98,9 +108,9 @@ class ConfStateModelKDE(ConfStateModelABC): state_labels : Tuple List labels for the conformational state models state_kdes: Tuple - List of the Gaussian kernel density estimators representing the + List of the Gaussian kernel density estimators representing the probabilistic models for the conformational states - + Methods: -------- get_logpdf(data) @@ -115,34 +125,37 @@ class ConfStateModelKDE(ConfStateModelABC): from_fitting(json_file) Fit conformational state models to data provided in json file """ + model_type = "kde" def __init__(self, state_labels: List[str], state_kdes: List[KernelDensity]): - """Initialize probabilistic model of conformational states based on + """Initialize probabilistic model of conformational states based on Gaussian kernel density estimator. - + Parameters: ----------- state_labels : Tuple List labels for the conformational state models state_kdes: Tuple - List of the Gaussian kernel density estimators representing the + List of the Gaussian kernel density estimators representing the probabilistic models for the conformational states """ + super().__init__(state_labels) + self.state_labels = tuple(state_labels) self.state_kdes = tuple(state_kdes) def get_logpdf(self, data: np.ndarray) -> np.ndarray: - result = np.stack([ - kde.score_samples(data) for kde in self.state_kdes - ]) + result = np.stack([kde.score_samples(data) for kde in self.state_kdes]) return result @classmethod - def from_fitting(cls, training_data_json: str, *, in_degrees=False, bandwidth=.13, **_): + def from_fitting( + cls, training_data_json: str, *, in_degrees=False, bandwidth=0.13, **_ + ): """Generate the probabilistic models at runtime, by fitting the models to the provided training data. Training data must be a json. - + Parameters: ----------- training_data_json : str @@ -155,16 +168,18 @@ def from_fitting(cls, training_data_json: str, *, in_degrees=False, bandwidth=.1 Returns: -------- model : KdeStatePdf - Probabilistic model of conformational states based on a Gaussian + Probabilistic model of conformational states based on a Gaussian kernel density estimator """ - with open(training_data_json, "r") as fhandle: + with open(training_data_json, "r", encoding="utf-8") as fhandle: training_data = json.load(fhandle) + # Iterate over conformational states and train pdf estimator - kde_list, lbl_list = [], [] + kde_list, lbl_list = [], [] for label, data in training_data.items(): data = np.radians(data) if in_degrees else np.array(data) check_dihedral_range(data) + # Fit Gaussian kernel density estimator kde = KernelDensity(bandwidth=bandwidth) kde.fit(data) @@ -174,9 +189,9 @@ def from_fitting(cls, training_data_json: str, *, in_degrees=False, bandwidth=.1 class ConfStateModelGrid(ConfStateModelABC): - """Probabilistic model of conformational states based on a Gaussian kernel - density estimator. The actual inference is done by linear interpolation - between fixed grid points. This significantly speeds up the inference, while + """Probabilistic model of conformational states based on a Gaussian kernel + density estimator. The actual inference is done by linear interpolation + between fixed grid points. This significantly speeds up the inference, while sacrificing slightly on the accuracy of the inference. Attributes: @@ -185,11 +200,11 @@ class ConfStateModelGrid(ConfStateModelABC): List labels for the conformational state models state_grid : Array[M,N,N] Grid from which probability densities for conformational states are - inferred by interpolation between gridpoints. + inferred by interpolation between grid points. grid_crds: Tuple[Array[N], Array[N]] Tuple of two arrays that describe the (phi,psi) coordinates of the grid points. - + Methods: -------- get_logpdf(data) @@ -204,24 +219,37 @@ class ConfStateModelGrid(ConfStateModelABC): from_fitting(json_file) Fit conformational state models to data provided in json file """ + model_type = "grid" - def __init__(self, state_labels: List[str], state_grids: np.ndarray, grid_crds: Tuple): + def __init__( + self, state_labels: List[str], state_grids: np.ndarray, grid_crds: Tuple + ): + super().__init__(state_labels) + self.state_labels = tuple(state_labels) self.state_grids = state_grids self.grid_crds = grid_crds - + def get_logpdf(self, data: np.ndarray) -> np.ndarray: - result = np.stack([ - interpn(self.grid_crds, grid, data) for grid in self.state_grids - ]) + result = np.stack( + [interpn(self.grid_crds, grid, data) for grid in self.state_grids] + ) return result - + @classmethod - def from_fitting(cls, training_data_json: str, *, in_degrees=False, bandwidth=.13, grid_points=10_000, **_): + def from_fitting( + cls, + training_data_json: str, + *, + in_degrees=False, + bandwidth=0.13, + grid_points=10_000, + **_, + ): """Generate the probabilistic models at runtime, by fitting the models to the provided training data. Training data must be a json. - + Parameters: ----------- training_data_json : str @@ -231,9 +259,9 @@ def from_fitting(cls, training_data_json: str, *, in_degrees=False, bandwidth=.1 bandwidth : float Bandwidth of the Gaussian kernel density estimator grid_points : int - The number of gridpoints between which the PDF will be estimated - by interpolation. Note, that for generating the grid for both - axes sqrt(`grid_points`) are used. Thus, if `grid_points` is not + The number of grid points between which the PDF will be estimated + by interpolation. Note, that for generating the grid for both + axes sqrt(`grid_points`) are used. Thus, if `grid_points` is not a square number, the final grid_points may be less. Returns: @@ -242,14 +270,21 @@ def from_fitting(cls, training_data_json: str, *, in_degrees=False, bandwidth=.1 Probabilistic model of conformational states using a grid from which the PDF is estimated by interpolation """ + # Generate grid points in the (phi,psi)-space n = math.isqrt(grid_points) _phi, _psi = np.linspace(-np.pi, np.pi, n), np.linspace(-np.pi, np.pi, n) - gridcrds = np.stack([ - arr.flatten() for arr in np.meshgrid(_phi, _psi, indexing="ij")], - axis=1) + + gridcrds = np.stack( + [arr.flatten() for arr in np.meshgrid(_phi, _psi, indexing="ij")], axis=1 + ) + # Infer PDF grid from a KDE model - kde_model = ConfStateModelKDE.from_fitting(training_data_json, bandwidth=.13, in_degrees=in_degrees) + kde_model = ConfStateModelKDE.from_fitting( + training_data_json, bandwidth=bandwidth, in_degrees=in_degrees + ) + _labels = kde_model.get_labels() - _grids = np.reshape(kde_model.get_logpdf(gridcrds), (-1,n,n), order="C") - return cls(state_labels=_labels, state_grids=_grids, grid_crds=(_phi, _psi)) \ No newline at end of file + _grids = np.reshape(kde_model.get_logpdf(gridcrds), (-1, n, n), order="C") + + return cls(state_labels=_labels, state_grids=_grids, grid_crds=(_phi, _psi)) diff --git a/constava/calc/subsampling.py b/constava/calc/subsampling.py index a2009a2..57d5306 100644 --- a/constava/calc/subsampling.py +++ b/constava/calc/subsampling.py @@ -1,20 +1,21 @@ -"""constava.methods contains classes representing subsampling schemes fro the -probability state propensity calculations. Multiple of these schemes can be +"""constava.calc.methods contains classes representing sub-sampling schemes fro the +probability state propensity calculations. Multiple of these schemes can be dynamically defined on run-time.""" import abc -import numpy as np from typing import Optional +import numpy as np + class SubsamplingMethodError(ValueError): - """Raised when there are no subsampling methods passed to the calculator""" - pass + """Raised when there are no sub-sampling methods passed to the calculator""" + class SubsamplingABC(metaclass=abc.ABCMeta): - """Base class to subsample the logPDF values obtained from the probabilistic - conformational state models and calculate the conformational state + """Base class to subsample the logPDF values obtained from the probabilistic + conformational state models and calculate the conformational state propensities and conformational state variability. - + Methods: -------- calculate(state_logpdfs) @@ -27,8 +28,9 @@ class SubsamplingABC(metaclass=abc.ABCMeta): getShortName() Name of the method for reference in the output. _subsampling(state_logpdfs) - Subsamples from the distribution of original data points. + Sub-samples from the distribution of original data points. """ + def calculate(self, state_logpdfs): """Calculates the conformational state likelihoods and conformational state variability from the sampled state logPDFs. @@ -40,17 +42,19 @@ def calculate(self, state_logpdfs): Returns: -------- - state_propensities : Array[M] - Average likelihood for samples to fall in any + state_propensities : Array[M] + Average likelihood for samples to fall in any of the M states state_variability : float variability fo the state propensities throughout the sampling - + """ subsampled_pdf = self._subsampling(state_logpdfs) + state_propensities = self.calculateStatePropensities(subsampled_pdf) - state_variability = self.calculateStateVariability(subsampled_pdf) + state_variability = self.calculateStateVariability(subsampled_pdf) + return state_propensities, state_variability def calculateStatePropensities(self, state_likelihoods): @@ -58,15 +62,15 @@ def calculateStatePropensities(self, state_likelihoods): return np.mean(state_likelihoods, axis=1) def calculateStateVariability(self, state_likelihoods): - """Calculation of the variability in the conformational states. This is - calculated as the RMSF (root mean square fluctuation) of the state + """Calculation of the variability in the conformational states. This is + calculated as the RMSF (root mean square fluctuation) of the state likelihoods across all samples. Parameters: ----------- state_likelihoods : Array[M,N] Likelihoods for each of the M states along N samples. - + Returns: -------- state_var : float @@ -75,43 +79,42 @@ def calculateStateVariability(self, state_likelihoods): mean_likelihoods = np.mean(state_likelihoods, axis=1) squard_dev = np.sum((state_likelihoods.T - mean_likelihoods) ** 2, axis=1) state_var = np.sqrt(np.mean(squard_dev)) + return state_var @abc.abstractmethod def getShortName(self) -> str: """Name of the method for reference in the output.""" - pass @abc.abstractmethod def _subsampling(self, logpdf): - """Method used to subsample from the distribution of logPDF values and - convert them into individual liklihoods for each conformational state + """Method used to subsample from the distribution of logPDF values and + convert them into individual likelihoods for each conformational state model. - + Parameters: ----------- logpdf : Array[M,X] log-probability densities for M states across X original data points. - + Retruns: -------- pdf : Array[M,N] - Likelihoods obtained by subsampling N times using the described method. + Likelihoods obtained by sub-sampling N times using the described method. """ - pass class SubsamplingWindow(SubsamplingABC): - """Class to subsample the logPDF values obtained from the probabilistic - conformational state models and calculate the conformational state - propensities and conformational state variability. Subsampling is done + """Class to subsample the logPDF values obtained from the probabilistic + conformational state models and calculate the conformational state + propensities and conformational state variability. Sub-sampling is done using a sliding window. Attributes: ----------- window_size : int - Size of the sliding window used in subsampling. - + Size of the sliding window used in sub-sampling. + Methods: -------- calculate(state_logpdfs) @@ -124,17 +127,18 @@ class SubsamplingWindow(SubsamplingABC): getShortName() Name of the method for reference in the output. _subsampling(state_logpdfs) - Subsamples from the distribution of original data points. + Sub-samples from the distribution of original data points. """ + def __init__(self, window_size: int): - """Inititialize class to subsample and calcualte conformational state - propensities and conformational state variability. Subsampling is done + """Initialize class to subsample and calculate conformational state + propensities and conformational state variability. Sub-sampling is done using a sliding window. Parameters: ----------- window_size : int - Size of the sliding window used in subsampling. + Size of the sliding window used in sub-sampling. """ self.window_size = window_size @@ -143,35 +147,41 @@ def getShortName(self) -> str: return f"window/{self.window_size:d}/" def _subsampling(self, logpdf): - """Subsampling from the distribution of logPDF using a sliding window of + """Sub-sampling from the distribution of logPDF using a sliding window of size `window_size`. With a `window_size == 1`, this effectively uses the - original data points. Finally, liklihoods for each conformational state + original data points. Finally, likelihoods for each conformational state model are calculated for each sample. - + Parameters: ----------- logpdf : Array[M,X] log-Probability densities for M states across X original data points. - - Retruns: + + Returns: -------- pdf : Array[M,N] - Likelihoods obtained by subsampling N times using the described method. + Likelihoods obtained by sub-sampling N times using the described method. """ - # Subsampling using consecutive windows of window_size samples - logpdf = np.stack([ - np.convolve(x, np.ones((self.window_size,)), mode="valid") - for x in logpdf]) - # Exponentiate and normalize to obtain likelihoods - pdf = np.exp(logpdf) + + # Sub-sampling using consecutive windows of window_size samples + convolved_logpdf = np.stack( + [np.convolve(x, np.ones((self.window_size,)), mode="valid") for x in logpdf] + ) + + # Exponentiation and normalize to obtain likelihoods + pdf = np.exp(convolved_logpdf) pdf /= np.sum(pdf, axis=0) + return pdf + def __str__(self): + return "SubsamplingWindow" + class SubsamplingBootstrap(SubsamplingABC): - """Class to subsample the logPDF values obtained from the probabilistic - conformational state models and calculate the conformational state - propensities and conformational state variability. Subsampling is done + """Class to subsample the logPDF values obtained from the probabilistic + conformational state models and calculate the conformational state + propensities and conformational state variability. Sub-sampling is done using bootstrapping. Attributes: @@ -182,7 +192,7 @@ class SubsamplingBootstrap(SubsamplingABC): Number of samples to bootstrap. seed: int Random seed used during bootstrapping - + Methods: -------- calculate(state_logpdfs) @@ -195,11 +205,12 @@ class SubsamplingBootstrap(SubsamplingABC): getShortName() Name of the method for reference in the output. _subsampling(state_logpdfs) - Subsamples from the distribution of original data points. + Sub-samples from the distribution of original data points. """ - def __init__(self, sample_size: int, n_samples = 500, seed: Optional[int] = None): - """Inititialize class to subsample and calcualte conformational state - propensities and conformational state variability. Subsampling is done + + def __init__(self, sample_size: int, n_samples=500, seed: Optional[int] = None): + """Initialize class to subsample and calcualte conformational state + propensities and conformational state variability. Sub-sampling is done using bootstrapping. Parameters: @@ -218,55 +229,65 @@ def __init__(self, sample_size: int, n_samples = 500, seed: Optional[int] = None def getShortName(self) -> str: """Name of the method for reference in the output.""" return "bootstrap/{0:d}/{1:d}/{2}/".format( - self.sample_size, self.n_samples, self.seed or "") + self.sample_size, self.n_samples, self.seed or "" + ) def _subsampling(self, logpdf): - """Subsampling from the distribution of logPDF using bootstrapping. - `n_samples` are subsampled from the distribution, where each sample - contains `sample_size`randomly selected original data points. Finally, - liklihoods for each conformational state model are calculated for each + """Sub-sampling from the distribution of logPDF using bootstrapping. + `n_samples` are sub-sampled from the distribution, where each sample + contains `sample_size`randomly selected original data points. Finally, + likelihoods for each conformational state model are calculated for each sample. - + Parameters: ----------- logpdf : Array[M,X] - log-Probability densities for M states across X original data points. - - Retruns: + The log-Probability densities for M states across X + original data points. + + Returns: -------- pdf : Array[M,N] - Likelihoods obtained by subsampling N times using the described method. + Likelihoods obtained by sub-sampling N times using the described method. """ # Get dimensions of the input data n_states, n_measurements = logpdf.shape + # Randomly select the samples by bootstrapping, with each # sample containing exactly measurements from the original # distribution. -> Array[n_states, n_samples, sample_size] rng = np.random.default_rng(self.seed) - samples = rng.integers(n_measurements, size=self.sample_size*self.n_samples) - logpdf = np.reshape( - logpdf[:,samples], (n_states, self.n_samples, self.sample_size), - order="C") - # Accumulate logpdfs within a sample = logpdf for each of these samples + samples = rng.integers(n_measurements, size=self.sample_size * self.n_samples) + + reshaped_logpdf = np.reshape( + logpdf[:, samples], (n_states, self.n_samples, self.sample_size), order="C" + ) + + # Accumulate logpdfs within a sample = logpdf for each of these samples # to be sampled from the same conformational state - logpdf = np.sum(logpdf, axis=2) - # Exponentiate and normalize to obtain likelihoods - pdf = np.exp(logpdf) + aggregated_logpdf = np.sum(reshaped_logpdf, axis=2) + + # Exponential and normalize to obtain likelihoods + pdf = np.exp(aggregated_logpdf) pdf /= np.sum(pdf, axis=0) + return pdf + def __str__(self): + return "SubsamplingBootstrap" + class SubsamplingWindowSeries(SubsamplingWindow): - """Class to subsample the logPDF values obtained from the probabilistic - conformational state models and calculate the conformational state - propensities and conformational state variability. Subsampling is done + """Class to subsample the logPDF values obtained from the probabilistic + conformational state models and calculate the conformational state + propensities and conformational state variability. Sub-sampling is done using a sliding window. For each window the results are returned. Attributes: ----------- window_size : int - Size of the sliding window used in subsampling. - + Size of the sliding window used in sub-sampling. + Methods: -------- calculate(state_logpdfs) @@ -279,13 +300,13 @@ class SubsamplingWindowSeries(SubsamplingWindow): getShortName() Name of the method for reference in the output. _subsampling(state_logpdfs) - Subsamples from the distribution of original data points. + Sub-samples from the distribution of original data points. """ def getShortName(self) -> str: """Name of the method for reference in the output.""" return f"window_series/{self.window_size:d}/" - + def calculateStatePropensities(self, state_likelihoods): """Calculates the conformational state likelihoods for the given sample.""" return state_likelihoods @@ -311,10 +332,10 @@ def calculateStateVariability(self, state_likelihoods): class SubsamplingBootstrapSeries(SubsamplingBootstrap): - """Class to subsample the logPDF values obtained from the probabilistic - conformational state models and calculate the conformational state - propensities and conformational state variability. Subsampling is done - using bootstrapping. For each bootstrapped subsample the results are + """Class to subsample the logPDF values obtained from the probabilistic + conformational state models and calculate the conformational state + propensities and conformational state variability. Sub-sampling is done + using bootstrapping. For each bootstrapped subsample the results are returned. Attributes: @@ -338,13 +359,14 @@ class SubsamplingBootstrapSeries(SubsamplingBootstrap): getShortName() Name of the method for reference in the output. _subsampling(state_logpdfs) - Subsamples from the distribution of original data points. + Sub-samples from the distribution of original data points. """ def getShortName(self) -> str: """Name of the method for reference in the output.""" return "bootstrap_series/{0:d}/{1:d}/{2}/".format( - self.sample_size, self.n_samples, self.seed or "") + self.sample_size, self.n_samples, self.seed or "" + ) def calculateStatePropensities(self, state_likelihoods): """Calculates the conformational state likelihoods for the given sample.""" @@ -365,6 +387,8 @@ def calculateStateVariability(self, state_likelihoods): Conformational state distances from the average """ mean_likelihoods = np.mean(state_likelihoods, axis=1) + squard_dev = np.sum((state_likelihoods.T - mean_likelihoods) ** 2, axis=1) state_var = np.sqrt(squard_dev) - return state_var \ No newline at end of file + + return state_var diff --git a/constava/data/constava_testdata.tgz b/constava/data/constava_testdata.tgz deleted file mode 100644 index cf611ac..0000000 Binary files a/constava/data/constava_testdata.tgz and /dev/null differ diff --git a/constava/internal-data/README.md b/constava/internal-data/README.md new file mode 100644 index 0000000..3ecae82 --- /dev/null +++ b/constava/internal-data/README.md @@ -0,0 +1,4 @@ +This directory contains: + +1. `constava-testdata`: required files to perform the unit test validation via `constava test` command. +1. `constava_csdata.json`: defined as `DEFAULT_TRAINING_DATA_PATH` in the `constants` module. diff --git a/constava/internal-data/constava-testdata/csv-files/dihedrals.csv b/constava/internal-data/constava-testdata/csv-files/dihedrals.csv new file mode 100644 index 0000000..57bc8ef --- /dev/null +++ b/constava/internal-data/constava-testdata/csv-files/dihedrals.csv @@ -0,0 +1,18686 @@ +#Frame,ResIndex,ResName,Phi[rad],Psi[rad] +0,2,PRO,-0.870368,2.680134 +1,2,PRO,-0.963301,2.342940 +2,2,PRO,-1.149551,2.735660 +3,2,PRO,-1.046082,2.776682 +4,2,PRO,-0.837896,2.334473 +5,2,PRO,-0.996305,2.623862 +6,2,PRO,-0.677631,2.503722 +7,2,PRO,-1.206463,1.734339 +8,2,PRO,-0.999708,2.506947 +9,2,PRO,-0.942519,2.147205 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-40.2755 + -61.527 -32.6244 + -45.4653 -49.4835 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiALA19.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiALA19.xvg new file mode 100644 index 0000000..30f7dd3 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiALA19.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -75.4872 -17.6648 + -66.9022 -32.6871 + -67.1887 -31.8829 + -60.2405 -43.6356 + -69.6513 -26.6054 + -65.8675 -42.3495 + -68.136 -40.4671 + -70.4895 -33.6945 + -60.1302 -35.3151 + -74.4131 -23.6793 + -62.1179 -44.8482 + -55.4056 -43.0754 + -59.6432 -32.8489 + -63.9693 -36.4876 + -64.2119 -41.3707 + -64.752 -20.1831 + -62.8115 -40.8596 + -72.7087 -16.331 + -69.3938 -40.5049 + -80.2946 -17.4096 + -67.2834 -27.1436 + -78.9865 -16.9284 + -61.3557 -49.346 + -61.0762 -43.3649 + -69.9743 -39.0576 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiALA26.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiALA26.xvg new file mode 100644 index 0000000..33122ec --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiALA26.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -78.2176 -12.8407 + -63.6687 -37.0708 + -60.4393 -34.3637 + -58.293 -43.6674 + -61.0636 -49.6124 + -67.6552 -33.9583 + -64.3298 -38.1885 + -67.1706 -41.172 + -68.1174 -30.6837 + -66.9888 -38.874 + -61.0564 -44.8444 + -54.2585 -48.4123 + -58.8691 -49.8332 + -50.6003 -55.4731 + -71.6762 -36.1857 + -66.2534 -31.0372 + -59.0057 -41.1664 + -56.6521 -40.0902 + -62.4077 -39.9261 + -59.5843 -36.2625 + -53.9696 -40.5172 + -59.9662 -47.2276 + -67.7947 -26.8764 + -61.3336 -32.3155 + -56.9008 -44.9878 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiARG29.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiARG29.xvg new file mode 100644 index 0000000..132124e --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiARG29.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -65.6365 -31.4058 + -64.864 -47.4203 + -59.9178 -52.4209 + -59.8031 -38.5547 + -60.7739 -42.2233 + -67.4755 -31.0249 + -72.0532 -37.6716 + -82.1811 -16.7054 + -73.8088 -24.0615 + -62.9173 -39.1244 + -69.3825 -35.3613 + -64.4864 -31.2529 + -66.1503 -50.3092 + -60.8585 -40.2115 + -60.7357 -49.6778 + -62.7703 -40.2346 + -76.0201 -27.4844 + -67.8327 -44.5855 + -59.1269 -49.0375 + -57.9132 -50.4387 + -63.4934 -46.706 + -60.2384 -31.4484 + -73.6607 -39.0191 + -55.926 -38.9951 + -86.5127 -0.584101 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN15.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN15.xvg new file mode 100644 index 0000000..b59701b --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN15.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -59.8154 -33.7455 + -61.225 -46.2676 + -67.654 -41.4153 + -62.7125 -35.8312 + -55.2804 -39.7899 + -55.4242 -49.3875 + -63.8238 -43.8857 + -65.3185 -41.3174 + -64.7925 -43.4814 + -61.4725 -39.8809 + -64.2331 -38.57 + -61.5685 -44.6794 + -55.9821 -50.9809 + -60.2997 -44.3093 + -65.2003 -42.7896 + -55.5939 -45.2789 + -67.4947 -31.8467 + -67.9034 -38.6345 + -66.2946 -39.261 + -58.4745 -38.3955 + -62.9086 -33.7705 + -59.5431 -44.4827 + -60.4397 -35.2855 + -58.6715 -47.103 + -70.9334 -29.6351 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN27.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN27.xvg new file mode 100644 index 0000000..70e5c2b --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN27.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -76.0332 -37.7923 + -68.0223 -48.5336 + -56.8314 -45.4196 + -82.6338 -37.2975 + -54.3602 -35.9033 + -56.4268 -40.149 + -72.4157 -41.4313 + -58.8258 -42.4618 + -63.6445 -44.8335 + -66.7995 -35.2146 + -64.2225 -36.1593 + -62.1109 -44.157 + -58.3288 -39.7266 + -56.3314 -39.4012 + -62.1673 -45.9699 + -79.0584 -27.9079 + -62.8035 -44.9818 + -63.9313 -43.5565 + -64.0261 -38.6229 + -57.9733 -41.1211 + -62.8605 -44.5949 + -58.1554 -39.5405 + -72.5757 -34.8506 + -59.0564 -41.0338 + -58.0318 -42.5154 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN3.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN3.xvg new file mode 100644 index 0000000..a340184 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN3.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -68.5968 158.22 + -128.524 165.682 + -106.799 115.446 + -73.487 164.396 + -70.8714 152.654 + -84.6823 130.2 + -117.589 132.615 + -90.9702 142.699 + -58.1784 154.479 + -104.887 126.115 + -95.6711 136.26 + -115.736 135.533 + -116.289 129.49 + -93.6141 147.179 + -82.9878 134.439 + -112.306 140.307 + -95.761 138.527 + -95.1143 144.276 + -109.697 142.67 + -118.985 140.277 + -81.9833 130.258 + -88.0109 149.531 + -96.7936 112.825 + -58.7845 135.587 + -125.279 160.102 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN32.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN32.xvg new file mode 100644 index 0000000..973e481 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASN32.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -86.3496 -49.5397 + -117.245 3.63639 + -117.508 4.67715 + -112.013 -21.9737 + -90.8556 -24.5084 + -67.8667 -43.8326 + -93.6696 0.728385 + -82.0973 -27.6236 + -76.7358 -23.9718 + -98.7762 0.55813 + -97.2108 4.95765 + -105.66 0.408476 + -77.7384 -25.598 + -101.615 0.453498 + -87.6595 -5.33222 + -82.5207 -14.3554 + -91.7632 -9.11051 + -87.0378 -14.8731 + -70.4841 -55.2938 + -83.0155 -20.5163 + -89.5593 -15.0827 + -83.8368 -11.1372 + -89.5427 -13.2401 + -106.662 9.93853 + -74.1924 -19.7083 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASP12.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASP12.xvg new file mode 100644 index 0000000..06bbeda --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASP12.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -84.2966 -8.08449 + -159.105 -14.0983 + -137.889 -20.3528 + -134.014 -20.4816 + -152.782 -2.77705 + -134.624 -2.29327 + -151.701 1.06338 + -117.694 -21.164 + -157.746 -6.05811 + -127.462 1.32079 + -153.994 -7.49357 + -153.048 -25.459 + -113.153 -77.9532 + -157.853 -9.56973 + -133.981 -11.2973 + -126.465 -11.3882 + -141.851 0.3947 + -106.999 -11.1844 + -138.018 -20.2732 + -148.526 -5.46934 + -125.5 -7.84833 + -159.821 -7.41768 + -131.94 -14.3285 + -138.29 -15.2751 + -153.952 -13.1196 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASP37.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASP37.xvg new file mode 100644 index 0000000..21c5af5 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiASP37.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -94.8511 -7.74207 + -88.179 -18.2662 + -82.6577 -35.6931 + -76.8575 -18.7037 + -106.621 -4.90861 + -104.399 -29.2694 + -105.998 -24.5497 + -91.2896 -0.376097 + -111.236 -13.7529 + -107.955 -25.2282 + -87.3301 -19.4219 + -86.3458 -37.0459 + -104.932 -39.9683 + -93.3162 -24.3842 + -92.3178 -26.139 + -101.397 -6.24733 + -96.4379 -14.1164 + -93.8721 19.2451 + -109.246 -1.4636 + -100.265 -36.9337 + -88.7635 -28.5627 + -110.94 -12.4994 + -106.744 -26.4059 + -94.4393 -16.1028 + -102.825 -6.23328 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLN20.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLN20.xvg new file mode 100644 index 0000000..366612b --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLN20.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -65.7817 -37.8694 + -65.7021 -34.8871 + -66.69 -46.4891 + -64.3724 -33.9125 + -61.9784 -48.1193 + -61.8636 -41.6754 + -60.759 -45.6846 + -66.0927 -33.4013 + -64.7673 -44.8269 + -56.97 -43.159 + -56.725 -41.4043 + -82.4472 -13.8942 + -67.2993 -38.3385 + -57.8931 -37.1151 + -62.6161 -43.3311 + -79.7253 -29.6185 + -54.85 -45.8453 + -65.6718 -40.439 + -60.5641 -38.0672 + -68.1031 -38.2128 + -59.5361 -42.1575 + -65.5308 -43.743 + -55.9728 -41.1013 + -76.8292 -31.6565 + -53.6981 -50.8697 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLN43.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLN43.xvg new file mode 100644 index 0000000..a4dc092 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLN43.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -63.3991 149.789 + -70.042 154.195 + -87.8307 142.071 + -58.53 134.759 + -67.099 135.862 + -67.9631 140.355 + -63.1338 146.733 + -83.1827 148.994 + -108.952 134.195 + -63.1095 146.687 + -66.6234 137.241 + -65.6144 144.836 + -54.7697 141.035 + -61.0789 146.753 + -70.1762 143.001 + -55.628 141.159 + -75.3933 142.764 + -56.2397 144.359 + -59.6232 148.116 + -93.8119 158.987 + -64.7497 133.399 + -63.7466 162.9 + -77.0224 136.597 + -68.4267 148.584 + -80.3374 145.486 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY1.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY1.xvg new file mode 100644 index 0000000..f0ca227 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY1.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 115.553 -166.365 + -85.6893 -159.921 + -102.448 -122.227 + 121.432 145.57 + 119.953 -165.248 + 95.4345 -175.494 + 128.863 166.355 + -12.2407 151.959 + 7.01884 179.063 + 107.124 -172.261 + -115.232 -132.275 + 100.879 -104.916 + -129.648 -121.815 + -2.04525 -174.47 + 132.237 -168.644 + -116.359 178.057 + 118.794 -176.658 + 103.684 133.624 + 123.05 -174.427 + -20.2604 -129.645 + -136.065 -175.764 + 111.96 137.601 + -13.1379 -155.557 + -121.145 175.842 + -127.083 -176.301 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY11.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY11.xvg new file mode 100644 index 0000000..f09c673 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY11.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 82.4407 130.386 + 99.8417 177.984 + 141.693 150.238 + 149.87 155.104 + 108.994 -172.535 + 81.2472 158.043 + 73.9161 -170.801 + 115.234 169.416 + 70.1543 178.891 + 103.131 144.104 + 84.9164 -159.375 + 103.263 171.791 + 61.7901 179.749 + 71.7059 -166.104 + 64.635 -179.242 + 98.7111 176.612 + 93.2352 169.359 + 73.3979 147.829 + 93.1167 177.214 + 104.22 -173.504 + 84.1445 171.325 + 82.3377 -173.734 + 92.8793 164.969 + 96.4121 168.862 + 164.927 170.306 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY22.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY22.xvg new file mode 100644 index 0000000..f6e244f --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY22.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 53.8055 59.7266 + 53.6222 40.5077 + 80.2462 39.6485 + 73.7631 40.971 + 88.1713 21.8278 + 105.624 19.0884 + 99.7923 45.4826 + 73.7264 39.6537 + 77.1024 30.1348 + 65.244 42.7563 + 87.5379 11.4128 + 68.2238 31.6964 + 80.6102 8.81374 + 67.0376 30.0979 + 68.4343 40.6261 + 90.245 30.2499 + 54.4105 32.1567 + 84.6578 46.2306 + 77.3739 37.5356 + 52.9905 41.8111 + 79.6959 46.2329 + 69.6357 45.119 + 95.0253 25.5472 + 73.7673 43.9505 + 84.0498 38.45 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY33.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY33.xvg new file mode 100644 index 0000000..182f6fe --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY33.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 81.6976 63.5281 + 58.9777 43.4816 + 63.8162 31.2938 + 69.9945 33.9137 + 74.0253 27.754 + 104.962 25.3666 + 54.2303 35.0805 + 79.2808 42.3684 + 65.8475 33.921 + 66.123 48.0019 + 53.7329 35.9217 + 77.6868 22.2727 + 71.2075 21.3187 + 68.8467 26.6388 + 59.235 35.9392 + 74.1354 37.1098 + 83.3853 18.7945 + 84.0146 16.4932 + 124.594 16.1537 + 83.0138 33.4906 + 65.0311 36.267 + 62.2808 46.3476 + 65.0379 48.7252 + 62.7612 22.7655 + 79.0625 16.1465 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY36.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY36.xvg new file mode 100644 index 0000000..c62cc6e --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY36.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 80.0797 136.72 + -65.1734 147.766 + -56.437 140.947 + -61.9771 121.634 + 65.5893 179.025 + 92.6318 160.199 + 83.202 -179.104 + 86.4371 158.226 + 58.06 179.39 + 73.1089 -179.218 + 98.6128 149.589 + 92.7465 168.326 + 56.96 -179.116 + 99.7659 159.747 + 129.786 142.538 + 54.591 -174.165 + 65.5667 -172.904 + 76.964 -178.234 + 47.849 -136.515 + 54.5284 -158.338 + 95.8126 160.369 + 73.9145 -173.201 + 71.4746 177.954 + 68.8447 160.313 + 60.366 -160.121 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY42.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY42.xvg new file mode 100644 index 0000000..6493d2f --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY42.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 129.577 -2.83145 + 86.8891 5.31449 + 95.0913 -0.854466 + 121.686 -40.9867 + 96.8279 6.29641 + 75.2252 13.2918 + 118.208 -8.61314 + 82.2399 17.318 + 70.8032 29.3299 + 81.7692 8.05546 + 121.335 -15.299 + 107.888 -15.3551 + 100.971 -5.35302 + 111.783 -16.3603 + 114.214 -6.00062 + 87.3817 -8.056 + 110.652 -6.52283 + 127.7 -33.9407 + 102.136 -17.4581 + 108.039 2.25197 + 87.4675 6.53038 + 95.7425 -2.05629 + 117.341 -2.0799 + 117.105 -13.9612 + 99.5863 17.2906 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY50.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY50.xvg new file mode 100644 index 0000000..24ce891 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiGLY50.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + 37.4598 -140.299 + 70.882 174.069 + 64.9118 164.578 + 53.0611 -158.316 + -60.4306 -173.211 + 73.6654 155.79 + 62.1639 -146.48 + 58.1511 -160.008 + 82.7623 -137.676 + 68.5732 -161.097 + 79.0159 -174.424 + 57.093 177.451 + 52.4385 -170.687 + 65.8211 168.242 + 75.9184 150.477 + 80.4887 156.896 + 61.9464 -175.533 + 43.2774 -134.026 + 64.9216 -168.512 + 68.7267 -172.924 + 57.6631 -166.296 + 50.6991 -151.181 + 61.0746 -157.206 + 81.8324 175.698 + 75.2657 -170.73 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE17.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE17.xvg new file mode 100644 index 0000000..27e707b --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE17.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -94.5011 -9.36939 + -60.6415 -47.7531 + -66.0468 -39.2702 + -53.5538 -41.7525 + -68.0456 -34.0297 + -56.308 -43.937 + -65.4853 -43.4305 + -63.0039 -48.3292 + -51.6675 -53.7176 + -52.7177 -46.223 + -52.5622 -36.4445 + -65.0545 -44.5162 + -64.8718 -47.3552 + -70.0855 -38.1027 + -65.3136 -37.0222 + -60.6756 -51.498 + -80.875 -29.9579 + -58.8752 -39.1099 + -56.259 -44.3044 + -50.5925 -47.9112 + -68.9886 -43.6329 + -75.6925 -34.1242 + -53.0479 -56.2509 + -59.1693 -44.6797 + -68.9221 -50.7459 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE34.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE34.xvg new file mode 100644 index 0000000..10ad549 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE34.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -110.761 136.65 + -125.652 148.978 + -123.037 119.933 + -113.789 137.255 + -80.2517 134.567 + -63.7395 111.291 + -75.2243 115.649 + -59.0477 132.172 + -77.8275 134.102 + -96.5333 133.799 + -75.8114 127.927 + -76.4351 149.19 + -46.2998 118.692 + -74.5296 119.582 + -68.5511 108.443 + -90.0012 112.733 + -66.9948 149.08 + -65.2133 125.082 + -72.7111 120.766 + -82.4187 126.758 + -52.6106 111.955 + -67.7383 136.564 + -71.2341 140.996 + -66.1715 136.013 + -54.2779 137.427 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE39.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE39.xvg new file mode 100644 index 0000000..bb2cdd9 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE39.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -95.4353 126.179 + -113.266 137.066 + -123.131 146.467 + -131.442 130.668 + -112.612 121.387 + -82.6148 130.073 + -130.084 124.846 + -117.98 121.388 + -115.658 147.465 + -122.696 138.337 + -116.226 128.916 + -100.753 128.222 + -93.1446 128.443 + -120.052 108.776 + -102.633 137.727 + -118.054 142.734 + -128.519 142.195 + -157.004 150.708 + -130.254 131.893 + -112.94 136.887 + -102.455 112.793 + -107.132 118.631 + -124.836 147.429 + -97.1969 150.14 + -137.848 134.632 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE46.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE46.xvg new file mode 100644 index 0000000..8d2602f --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiILE46.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -87.8235 138.548 + -77.8293 129.062 + -73.2415 116.938 + -65.9706 122.818 + -118.638 137.052 + -125.713 128.111 + -123.427 117.37 + -123.287 129.179 + -118.168 128.446 + -111.426 133.031 + -123.241 122.473 + -91.9004 130.315 + -138.428 138.85 + -115.793 124.996 + -127.953 127.187 + -137.26 144.381 + -142.362 127.454 + -113.879 125.544 + -126.253 121.654 + -122.28 134.768 + -114.412 129.024 + -105.117 108.899 + -124.934 113.983 + -113.756 104.74 + -129 103.576 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU14.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU14.xvg new file mode 100644 index 0000000..b10949e --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU14.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -47.3761 -49.4359 + -51.5956 -35.1069 + -51.9304 -42.3186 + -53.9678 -45.2263 + -55.2931 -51.6268 + -54.8887 -45.6071 + -58.3315 -47.5191 + -20.8784 -59.1733 + -41.5164 -41.8482 + -60.79 -44.1932 + -64.1218 -43.4068 + -58.8321 -41.5341 + -52.8632 -42.1493 + -51.7804 -49.564 + -62.4758 -43.7762 + -39.938 -59.67 + -55.6002 -41.4391 + -59.8931 -52.2402 + -51.0599 -42.7466 + -53.6025 -46.7576 + -59.0983 -41.826 + -55.3595 -53.2352 + -60.1841 -47.3011 + -59.5762 -40.8873 + -62.1555 -38.1528 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU28.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU28.xvg new file mode 100644 index 0000000..372e39c --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU28.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -70.909 -29.1473 + -57.9639 -37.8211 + -71.1826 -37.6463 + -57.7776 -40.606 + -64.6404 -49.7101 + -66.0659 -49.8439 + -62.3888 -34.3761 + -65.1919 -43.5876 + -64.5229 -42.6324 + -62.9483 -51.3837 + -60.7814 -44.54 + -58.6 -48.5809 + -70.0821 -47.2278 + -58.9417 -47.5668 + -59.5722 -49.3951 + -64.6375 -41.0463 + -64.0405 -39.9224 + -63.5176 -44.2405 + -66.3189 -42.2467 + -78.632 -30.7447 + -65.1921 -45.1385 + -71.4131 -49.3914 + -68.7096 -42.2209 + -58.7026 -46.1205 + -70.1037 -46.627 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU38.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU38.xvg new file mode 100644 index 0000000..1f29988 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU38.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -56.0027 110.021 + -78.1111 120.239 + -76.999 114.866 + -66.7907 130.196 + -104.746 109.521 + -75.5842 84.2362 + -85.7359 125.147 + -85.3783 123.113 + -98.3187 124.533 + -70.1357 119.069 + -83.9033 124.582 + -84.3319 103.755 + -69.421 108.821 + -86.059 118.377 + -95.7565 114.801 + -86.7699 125.245 + -86.7617 120.754 + -130.933 162.804 + -96.1329 132.391 + -59.1499 108.555 + -118.44 138.762 + -92.8107 116.717 + -84.1152 125.475 + -94.448 107.741 + -86.8828 156.965 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU45.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU45.xvg new file mode 100644 index 0000000..09aeb88 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLEU45.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -108.986 120.66 + -121.989 121.556 + -115.029 109.018 + -90.0942 123.275 + -138.667 118.516 + -124.683 130.627 + -114.103 130.863 + -112.361 136.676 + -130.744 137.515 + -128.011 123.761 + -116.658 124.072 + -101.277 116.126 + -95.2211 157.073 + -112.592 139.36 + -109.866 136.374 + -127.267 142.821 + -127.033 137.506 + -119.506 118.109 + -109.611 135.665 + -114.696 145.387 + -111.097 132.234 + -90.7959 128.12 + -127.961 137.166 + -128.319 112.782 + -114.292 133.869 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS16.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS16.xvg new file mode 100644 index 0000000..8f548fc --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS16.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -60.1661 -46.8856 + -68.0584 -37.304 + -64.9067 -39.7044 + -69.291 -40.3046 + -73.5581 -34.9943 + -68.6748 -40.6436 + -70.3395 -31.694 + -64.1123 -41.9303 + -61.7019 -49.0082 + -68.9662 -52.4751 + -75.3393 -51.9056 + -62.0058 -41.6732 + -54.8219 -42.2327 + -63.998 -38.8075 + -60.8468 -46.2306 + -77.5703 -27.3142 + -77.1268 -30.2281 + -60.4627 -48.3236 + -63.6055 -39.4032 + -71.6909 -45.2127 + -89.4512 -23.6356 + -59.66 -45.9243 + -72.9485 -39.5991 + -59.3056 -52.2867 + -75.3759 -35.2104 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS44.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS44.xvg new file mode 100644 index 0000000..6f716a3 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS44.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -118.81 119.343 + -112.813 119.4 + -89.7025 122.967 + -110.995 105.711 + -90.896 142.815 + -109.617 132.83 + -107.757 131.365 + -111.387 130.015 + -82.0455 144.195 + -111.289 127.316 + -83.7951 138.468 + -111.64 126.885 + -102.667 108.411 + -116.259 132.651 + -99.6246 121.582 + -98.246 128.773 + -82.7521 137.985 + -104.436 131.911 + -94.7404 147.259 + -105.864 136.764 + -97.2112 102.909 + -116.38 140.353 + -83.8568 146.04 + -103.225 143.11 + -103.442 124.087 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS48.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS48.xvg new file mode 100644 index 0000000..9b76899 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS48.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -148.751 154.412 + -110.495 131.328 + -113.488 161.219 + -82.0387 119.373 + -66.5833 95.9781 + -80.3068 123.314 + -70.9571 128.702 + -82.3456 135.284 + -77.8656 140.504 + -70.4073 130.797 + -107.077 137.459 + -109.939 135.614 + -92.613 109.069 + -140.115 167.714 + -86.0599 123.365 + -114.314 120.073 + -95.4855 115.089 + -94.7387 116.464 + -85.4934 128.109 + -106.255 131.093 + -78.3215 130.029 + -125.566 108.434 + -85.8833 121.404 + -117.664 142.543 + -88.0517 144.36 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS49.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS49.xvg new file mode 100644 index 0000000..b2785b9 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS49.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -83.837 126.187 + -159.494 157.631 + -72.1389 154.352 + -74.9086 154.642 + -125.86 6.49518 + -118.127 115.312 + -114.824 147.115 + -111.275 158.45 + -129.981 -176.083 + -116.73 135.39 + -114.046 130.18 + -120.223 134.552 + -91.297 135.913 + -134.038 152.793 + -114.606 131.766 + -89.9557 127.402 + -83.506 123.558 + -74.2787 134.745 + -108.543 125.292 + -131.495 133.372 + -101.307 149.261 + -61.5482 132.46 + -82.3099 120.17 + -101.367 105.602 + -126.299 136.491 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS9.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS9.xvg new file mode 100644 index 0000000..2649600 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiLYS9.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -115.337 11.8357 + -113.867 -65.4089 + -116.499 -51.5195 + -99.8839 -11.3659 + -124.653 -12.1658 + -90.3879 -38.9612 + -105.524 -7.96882 + -106.866 -35.7338 + -113.423 10.9463 + -108.488 -35.5731 + -101.972 -26.5307 + -104.888 -25.1728 + -90.2655 -30.1858 + -109.351 -15.0201 + -127.059 -1.86428 + -128.844 -2.55573 + -111.97 -6.27519 + -137.159 -30.147 + -101.56 -16.5085 + -110.062 -8.68745 + -109.351 -13.2678 + -105.534 -12.8193 + -106.173 14.2146 + -113.047 10.8203 + -111.406 -30.2876 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiPHE40.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiPHE40.xvg new file mode 100644 index 0000000..aef1dd7 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiPHE40.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -97.2434 151.169 + -122.269 144.959 + -113.767 147.068 + -100.245 140.312 + -96.2344 149.157 + -99.0824 152.831 + -90.1408 150.249 + -85.294 155.688 + -112.303 156.018 + -89.0277 164.688 + -99.523 159.592 + -81.176 152.613 + -83.3828 134.729 + -59.2144 142.68 + -119.103 146.559 + -119.574 159.547 + -104.734 146.115 + -122.177 164.803 + -83.0799 157.634 + -98.122 156.011 + -70.4314 150.254 + -76.7619 146.777 + -121.283 150.5 + -104.522 151.313 + -123.532 140.951 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER10.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER10.xvg new file mode 100644 index 0000000..f06a57d --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER10.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -161.812 151.361 + -115.803 159.926 + -133.842 123.577 + -152.177 138.966 + -140.921 125.572 + -139.766 158.941 + -150.198 153.277 + -141.641 133.504 + -161.454 149.483 + -136.448 162.648 + -163.273 172.665 + -151.328 151.573 + -150.629 -147.097 + -167.103 158.698 + -156.963 161.267 + -157.313 140.216 + -155.988 154.318 + -157.356 178.939 + -147.206 146.629 + -175.562 155.562 + -162.581 158.096 + -152.988 163.531 + -167.797 165.554 + -172.831 146.885 + -134.993 129.542 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER24.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER24.xvg new file mode 100644 index 0000000..df22ce8 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER24.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -76.7345 143.809 + -53.6257 151.826 + -59.3852 128.333 + -72.7024 143.855 + -60.9565 116.614 + -80.1089 113.823 + -72.5534 117.287 + -62.7144 121.142 + -67.8576 127.142 + -53.3852 135.153 + -60.045 109.466 + -89.3587 129.797 + -70.5249 127.815 + -79.91 113.08 + -89.9439 133.49 + -71.7775 130.234 + -58.1746 118.688 + -77.171 119.858 + -94.0957 119.378 + -58.7686 122.583 + -55.9384 105.726 + -52.7812 116.99 + -52.074 112.118 + -67.4336 113.248 + -51.4468 113.427 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER30.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER30.xvg new file mode 100644 index 0000000..b88de48 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER30.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -73.0409 -42.6514 + -68.4458 -38.5685 + -63.8023 -41.8222 + -74.3909 -42.6106 + -59.4402 -44.6742 + -101.294 -82.569 + -94.274 -84.924 + -96.9784 -82.1061 + -80.345 -91.6774 + -92.8993 -75.4733 + -95.1973 -81.1949 + -91.4009 -60.6981 + -89.2329 -58.538 + -84.8483 -84.8071 + -79.4977 -89.2211 + -105.132 -77.2792 + -103.679 -64.4562 + -73.6603 -80.1813 + -73.8961 -78.5224 + -103.446 -63.1857 + -88.5515 -58.6309 + -92.8981 -94.0734 + -82.3549 -80.3726 + -95.862 -85.8726 + -107.211 -83.6372 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER35.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER35.xvg new file mode 100644 index 0000000..39927bf --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER35.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -145.551 135.298 + -127.534 -34.8936 + -87.1592 -33.0197 + -127.406 -14.5642 + -95.4029 136.378 + -90.7513 119.639 + -92.9084 118.044 + -128.682 108.915 + -121.908 129.902 + -129.45 128.908 + -130.412 133.423 + -143.188 151.161 + -72.5141 138.539 + -112.334 133.236 + -132.596 125.736 + -97.9951 134.309 + -124.728 139.205 + -78.2956 131.42 + -71.7961 138.513 + -90.8432 128.841 + -93.4031 135.37 + -125.426 134.264 + -105.706 126.611 + -143.636 145.408 + -106.401 158.995 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER51.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER51.xvg new file mode 100644 index 0000000..7d50c1b --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiSER51.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -117.363 -69.962 + -104.901 67.4457 + -104.438 122.546 + -101.953 112.546 + -93.9989 99.2587 + -70.6882 -67.6511 + -132.384 -77.2367 + -133.675 -61.5018 + -93.3073 113.867 + -95.1988 -70.8936 + -85.4859 147.103 + -84.1476 -77.5651 + -73.1107 123.323 + -76.3257 115.708 + -81.972 114.413 + -59.2131 -64.8112 + -77.6362 126.856 + -118.068 138.313 + -90.4893 118.075 + -94.4654 -63.3605 + -59.7634 140.565 + -79.3903 -77.0758 + -89.1506 105.043 + -125.012 -47.0952 + -87.9355 94.3875 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR13.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR13.xvg new file mode 100644 index 0000000..aa62255 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR13.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -148.263 142.969 + -106.386 117.144 + -112.271 115.722 + -122.166 123.973 + -138.658 123.919 + -118.746 122.413 + -124.011 122.599 + -127.731 113.992 + -138.417 114.159 + -145.359 125.832 + -125.922 125.132 + -110.542 126.436 + -84.5897 145.774 + -131.889 130.784 + -114.064 132.847 + -131.067 124.862 + -126.974 114.191 + -122.613 125.136 + -109.408 107.16 + -142.061 115.56 + -122.262 117.674 + -126.449 132.492 + -120.575 127.717 + -118.074 115.397 + -137.604 122.813 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR2.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR2.xvg new file mode 100644 index 0000000..76d3a3a --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR2.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -57.9875 132.721 + -73.1593 142.842 + -167.038 149.357 + -146.355 150.157 + -152.376 154.51 + -133.882 160.345 + -152.291 177.091 + -85.2951 139.37 + -59.4125 150.815 + -124.696 152.745 + -133.546 126.66 + -154.805 155.813 + -127.5 134.465 + -136.481 120.667 + -135.214 156.282 + -126.031 141.547 + -132.417 148.451 + -56.6932 141.485 + -138.47 159.17 + -159.178 160.747 + -123.786 127.017 + -80.1453 122.416 + -131.639 117.475 + -57.8964 148.531 + -144.441 157.308 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR4.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR4.xvg new file mode 100644 index 0000000..dc2e7d5 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR4.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -73.5826 110.252 + -38.3872 124.961 + -92.8742 147.973 + -91.0033 125.416 + -104.274 132.104 + -118.398 143.36 + -120.366 134.228 + -131.704 134.342 + -123.766 134.796 + -116.768 129.992 + -130.138 141.18 + -112.432 146.836 + -115.972 139.735 + -135.813 140.333 + -115.472 120.56 + -121.835 124.418 + -124.495 121.298 + -119.51 111.06 + -126.077 126.595 + -122.83 125.966 + -122.325 112.46 + -147.835 130.932 + -101.635 118.623 + -120.774 128.34 + -133.793 118.986 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR7.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR7.xvg new file mode 100644 index 0000000..a9969f7 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTHR7.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -94.034 115.736 + -126.594 144.281 + -129.788 117.859 + -86.8958 127.272 + -127.452 117.294 + -129.624 116.706 + -83.9407 131.344 + -94.8128 127.807 + -115.485 131.76 + -123.344 124.397 + -148.391 146.115 + -91.9678 118.279 + -124.982 127.145 + -62.909 137.398 + -83.3025 138.891 + -121.954 114.862 + -111.566 128.246 + -123.044 128.597 + -122.516 125.811 + -107.368 109.031 + -121.255 128.584 + -91.7674 132.308 + -122.921 129.983 + -128.813 142.215 + -110.503 123.486 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTRP31.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTRP31.xvg new file mode 100644 index 0000000..9c1d2a6 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTRP31.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -83.9344 -8.57467 + -59.5227 -25.0572 + -68.8755 -20.295 + -69.7328 -20.7689 + -79.4829 -41.5103 + -65.3514 -42.7167 + -54.913 -38.0758 + -65.8897 -47.9606 + -57.0428 -45.9624 + -58.5609 -40.1272 + -67.6748 -23.9706 + -90.3397 -26.5051 + -65.6499 -50.0595 + -51.2892 -38.9604 + -59.802 -42.5657 + -60.3393 -38.3576 + -63.897 -43.5056 + -72.7705 -35.2639 + -72.6621 -42.4692 + -58.7891 -44.9394 + -69.3396 -45.0622 + -53.2774 -44.1286 + -64.9788 -42.5677 + -60.3918 -31.5358 + -63.0136 -45.1889 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTYR21.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTYR21.xvg new file mode 100644 index 0000000..86b3fb1 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTYR21.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -96.8088 -5.64907 + -95.629 2.45734 + -63.3818 -42.5078 + -99.0407 -0.429276 + -69.8195 -30.6675 + -64.0889 -48.2056 + -69.7431 -38.5195 + -96.613 -9.24493 + -82.627 -19.1713 + -94.6612 -4.32551 + -87.4319 -20.3158 + -96.5712 -11.7088 + -87.8556 -9.13889 + -107.885 -0.497373 + -82.8218 -4.27528 + -83.3911 -31.6562 + -91.9802 2.05131 + -86.021 -22.7679 + -86.7078 -15.6285 + -96.4952 -0.77617 + -98.1482 -14.6364 + -103.464 -2.37127 + -67.4286 -35.3726 + -75.4085 -20.8137 + -71.9515 -25.5785 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTYR5.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTYR5.xvg new file mode 100644 index 0000000..7d4af05 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTYR5.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -111.483 155.807 + -77.1143 145.902 + -154.197 150.707 + -142.426 160.82 + -114.026 127.145 + -115.646 139.769 + -111.519 128.681 + -117.249 129.725 + -110.217 144.085 + -111.656 127.754 + -129.041 129.769 + -116.47 150.47 + -117.045 146.126 + -117.493 130.363 + -105.351 136.738 + -81.7285 150.104 + -97.457 134.932 + -98.1409 135.058 + -108.315 125.699 + -102.455 130.546 + -101.798 123.341 + -111.453 132.896 + -90.4309 141.277 + -95.9905 131.7 + -92.545 130.396 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTYR6.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTYR6.xvg new file mode 100644 index 0000000..fce5358 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiTYR6.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -116.474 146.835 + -100.665 169.267 + -91.0302 153.345 + -118.284 126.153 + -136.935 154.097 + -139.664 144.717 + -135.045 124.493 + -129.366 111.806 + -128.194 150.464 + -128.233 131.494 + -137.471 166.419 + -135.889 110.729 + -146.35 142.117 + -114.753 101.979 + -128.309 131.391 + -130.971 143.79 + -141.236 145.926 + -128.465 154.499 + -124.893 159.241 + -125.135 133.033 + -121.256 146.828 + -124.582 105.813 + -141.102 152.904 + -134.884 148.935 + -119.624 143.615 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL23.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL23.xvg new file mode 100644 index 0000000..23d94fe --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL23.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -125.73 147.472 + -120.706 125.682 + -118.939 156.871 + -130.617 162.222 + -106.691 155.124 + -125.308 166.501 + -139.565 161.28 + -119.996 154.011 + -101.747 160.491 + -120.463 150.532 + -101.002 165.732 + -97.409 160.245 + -112.795 168.18 + -104.357 160.573 + -132.44 175.323 + -107.675 164.567 + -111.222 155.797 + -133.762 136.259 + -119.795 -178.172 + -121.3 147.132 + -114.168 151.082 + -116.486 141.519 + -119.683 155.264 + -112.265 154.101 + -124.941 152.586 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL25.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL25.xvg new file mode 100644 index 0000000..cb22773 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL25.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -62.1678 -46.3274 + -60.4785 -44.6612 + -72.5251 -41.2948 + -73.7545 -21.7405 + -62.9306 -30.59 + -56.2982 -39.5235 + -66.4924 -32.2111 + -69.5892 -26.3637 + -81.7926 -21.6609 + -83.2976 -24.4521 + -83.8391 -20.6286 + -68.807 -36.1741 + -71.4603 -27.3755 + -57.9051 -42.0355 + -61.2572 -34.884 + -63.4071 -46.7775 + -65.9965 -40.3268 + -64.0759 -25.6734 + -58.3649 -44.5867 + -79.0833 -29.1006 + -61.1558 -42.8528 + -69.7732 -35.655 + -75.128 -23.0716 + -61.2555 -37.915 + -79.9205 -15.6167 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL41.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL41.xvg new file mode 100644 index 0000000..ee35937 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL41.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -71.0338 99.7705 + -53.6471 135.007 + -57.3565 137.775 + -67.5215 140.725 + -63.808 142.025 + -55.7879 149.789 + -55.2411 128.285 + -56.7608 134.055 + -47.8072 148.65 + -64.5089 135.205 + -64.546 122.688 + -62.275 122.637 + -55.7519 131.789 + -73.6044 128.43 + -70.3302 128.348 + -73.606 149.351 + -61.1233 126.287 + -65.9406 111.345 + -58.7703 132.424 + -66.0262 121.922 + -59.1546 131.752 + -59.5925 135.07 + -55.8344 123.604 + -58.8905 115.528 + -61.4395 133.352 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL47.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL47.xvg new file mode 100644 index 0000000..8158d21 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL47.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -142.478 119.689 + -133.506 113.262 + -111.612 149.553 + -130.828 99.412 + -122.147 120.35 + -114.959 141.972 + -123.325 138.797 + -123.346 112.972 + -102.273 113.955 + -121.593 125.755 + -120.072 136.607 + -113.405 133.788 + -112.632 132.166 + -130.152 147.858 + -108.689 139.145 + -140.552 148.694 + -115.769 125.462 + -105.179 131.206 + -104.96 111.671 + -114.318 145.633 + -112.23 109.658 + -92.5924 140.587 + -109.391 118.003 + -98.3337 151.827 + -92.3109 129.718 diff --git a/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL8.xvg b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL8.xvg new file mode 100644 index 0000000..525b468 --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/ramaPhiPsiVAL8.xvg @@ -0,0 +1,27 @@ +# Comment - Should not be read +@ Comment - Should not be read + -84.6511 117.594 + -75.2674 127.793 + -57.135 130.025 + -80.3743 103.851 + -66.126 113.482 + -61.192 104.433 + -74.0587 100.538 + -73.5031 116.788 + -82.7031 109.24 + -76.4254 116.215 + -95.4223 110.057 + -76.2207 106.635 + -86.8286 110.841 + -74.592 113.916 + -69.6737 116.211 + -56.5077 130.898 + -69.4134 115.654 + -71.0762 132.794 + -70.4888 97.9028 + -50.9424 117.032 + -62.7552 120.427 + -90.9426 106.777 + -70.6268 98.7298 + -96.3465 114.408 + -59.3642 104.602 diff --git a/constava/internal-data/constava-testdata/xvg-files/result_kde.csv b/constava/internal-data/constava-testdata/xvg-files/result_kde.csv new file mode 100644 index 0000000..143de1c --- /dev/null +++ b/constava/internal-data/constava-testdata/xvg-files/result_kde.csv @@ -0,0 +1,2602 @@ +#Method,SeriesIndex,ResIndex,ResName,coreHelix,surrHelix,coreSheet,surrSheet,Turn,Other,Variability +window/1/,,1,GLY,0.0000,0.0067,0.1442,0.1939,0.2439,0.4113,0.3645 +window/1/,,2,THR,0.0000,0.0011,0.4126,0.2898,0.0912,0.2052,0.3007 +window/1/,,3,ASN,0.0000,0.0014,0.3303,0.3289,0.1073,0.2321,0.2703 +window/1/,,4,THR,0.0000,0.0002,0.4785,0.3248,0.0586,0.1378,0.2013 +window/1/,,5,TYR,0.0000,0.0006,0.4638,0.3342,0.0615,0.1399,0.1618 +window/1/,,6,TYR,0.0000,0.0002,0.5184,0.3268,0.0461,0.1085,0.1325 +window/1/,,7,THR,0.0000,0.0007,0.4488,0.3364,0.0648,0.1493,0.1913 +window/1/,,8,VAL,0.0000,0.0022,0.1101,0.2912,0.1985,0.3981,0.1898 +window/1/,,9,LYS,0.0317,0.3548,0.0023,0.0273,0.3768,0.2072,0.1786 +window/1/,,10,SER,0.0000,0.0003,0.4694,0.3144,0.0588,0.1571,0.1554 +window/1/,,11,GLY,0.0000,0.0001,0.0302,0.2307,0.2680,0.4710,0.2002 +window/1/,,12,ASP,0.0049,0.1702,0.0016,0.0237,0.5246,0.2750,0.1851 +window/1/,,13,THR,0.0000,0.0001,0.5000,0.3452,0.0450,0.1097,0.0986 +window/1/,,14,LEU,0.6538,0.2752,0.0000,0.0036,0.0513,0.0160,0.1109 +window/1/,,15,ASN,0.6521,0.2840,0.0000,0.0030,0.0449,0.0160,0.0761 +window/1/,,16,LYS,0.5965,0.3122,0.0000,0.0049,0.0618,0.0245,0.1614 +window/1/,,17,ILE,0.6208,0.2912,0.0000,0.0043,0.0604,0.0233,0.1722 +window/1/,,18,ALA,0.6274,0.3021,0.0000,0.0032,0.0500,0.0172,0.0927 +window/1/,,19,ALA,0.5162,0.3719,0.0001,0.0036,0.0821,0.0262,0.2328 +window/1/,,20,GLN,0.6164,0.3027,0.0000,0.0035,0.0572,0.0200,0.1615 +window/1/,,21,TYR,0.1972,0.4310,0.0006,0.0074,0.2603,0.1036,0.2930 +window/1/,,22,GLY,0.0000,0.0066,0.0001,0.0050,0.6953,0.2930,0.0689 +window/1/,,23,VAL,0.0000,0.0004,0.4729,0.3460,0.0557,0.1250,0.1148 +window/1/,,24,SER,0.0000,0.0026,0.0800,0.2449,0.2249,0.4476,0.1905 +window/1/,,25,VAL,0.4978,0.3801,0.0001,0.0046,0.0886,0.0289,0.2284 +window/1/,,26,ALA,0.6132,0.3088,0.0000,0.0031,0.0560,0.0188,0.1541 +window/1/,,27,ASN,0.6284,0.2973,0.0000,0.0038,0.0515,0.0191,0.1183 +window/1/,,28,LEU,0.6498,0.2795,0.0000,0.0039,0.0476,0.0192,0.0956 +window/1/,,29,ARG,0.5710,0.3243,0.0001,0.0038,0.0748,0.0260,0.2138 +window/1/,,30,SER,0.1788,0.3644,0.0059,0.0466,0.2344,0.1698,0.2993 +window/1/,,31,TRP,0.5481,0.3468,0.0001,0.0041,0.0746,0.0263,0.2278 +window/1/,,32,ASN,0.1431,0.4323,0.0008,0.0098,0.2924,0.1216,0.2660 +window/1/,,33,GLY,0.0000,0.0081,0.0000,0.0055,0.6850,0.3013,0.0694 +window/1/,,34,ILE,0.0000,0.0016,0.1617,0.2817,0.1784,0.3765,0.2705 +window/1/,,35,SER,0.0101,0.0420,0.3759,0.2991,0.1034,0.1694,0.3086 +window/1/,,36,GLY,0.0000,0.0072,0.0111,0.1308,0.3047,0.5462,0.1367 +window/1/,,37,ASP,0.0815,0.4533,0.0010,0.0174,0.3037,0.1430,0.1722 +window/1/,,38,LEU,0.0000,0.0015,0.2370,0.3312,0.1434,0.2870,0.2346 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0.062, 0.0501, 0.0865, 0.0694, 0.2793, 0.3086, 0.1514, 0.0251, 0.0817, 0.0852, 0.0828, 0.0851], [0.4202, 0.3391, 0.12, 0.6042, 0.7218, 0.656, 0.8172, 0.729, 0.5471, 0.1132, 0.3792, 0.4272, 0.4382, 0.434, 0.4349, 0.433, 0.34, 0.3342, 0.1021], [0.052, 0.004, 0.0007, 0.0022, 0.0025, 0.0022, 0.0055, 0.0063, 0.0051, 0.0053, 0.0059, 0.0052, 0.0043, 0.0017, 0.0003, 0.0041, 0.0017, 0.0033, 0.0012], [0.015, 0.0039, 0.0029, 0.0091, 0.0011, 0.0036, 0.0036, 0.0043, 0.0046, 0.0048, 0.0002, 0.0019, 0.0005, 0.0009, 0.0022, 0.0009, 0.0045, 0.0041, 0.004], [0.0062, 0.0004, 0.0003, 0.0016, 0.0019, 0.002, 0.0017, 0.0025, 0.0027, 0.0026, 0.0024, 0.0023, 0.002, 0.0007, 0.0012, 0.0034, 0.004, 0.0025, 0.0038], [0.0942, 0.0552, 0.082, 0.1311, 0.1945, 0.3719, 0.1789, 0.1046, 0.0837, 0.0974, 0.0879, 0.0925, 0.0978, 0.0984, 0.099, 0.095, 0.0914, 0.0984, 0.0279], [0.091, 0.0749, 0.0705, 0.0573, 0.0103, 0.0601, 0.0384, 0.0422, 0.0247, 0.0438, 0.0398, 0.0402, 0.0053, 0.0531, 0.035, 0.0354, 0.005, 0.0889, 0.2529], [1.145, 0.2476, 0.004, 0.0965, 0.1035, 0.0538, 0.0585, 0.0537, 0.0523, 0.0343, 0.0423, 0.0828, 0.1153, 0.1155, 0.1166, 0.1163, 0.1169, 0.1132, 0.1169], [0.0903, 0.1151, 0.0469, 0.06, 0.0572, 0.0252, 0.005, 0.021, 0.1158, 0.19, 0.0857, 0.0071, 0.059, 0.0564, 0.0637, 0.0649, 0.0642, 0.057, 0.0612], [0.0036, 0.0004, 0.0004, 0.0008, 0.0017, 0.0016, 0.0005, 0.0006, 0.0007, 0.0, 0.0016, 0.0023, 0.0021, 0.002, 0.0014, 0.001, 0.0008, 0.0007, 0.0005], [1.016, 0.9009, 0.5685, 0.4133, 0.0163, 0.0915, 0.177, 0.1896, 0.108, 0.0189, 0.2271, 0.2681, 0.2749, 0.1441, 0.2556, 0.2681, 0.2962, 0.2972, 0.2992], [0.8055, 0.8159, 0.5352, 0.4154, 0.5061, 0.6284, 0.4124, 0.5163, 0.5922, 0.5143, 0.5307, 0.1285, 0.5651, 0.3476, 0.4967, 0.4697, 0.3976, 0.3908, 0.1232], [0.0197, 0.0181, 0.0191, 0.0178, 0.0202, 0.0226, 0.0219, 0.0262, 0.0271, 0.0276, 0.0269, 0.0234, 0.0012, 0.0249, 0.0236, 0.0404, 0.0781, 0.0398, 0.065], [0.1073, 0.1024, 0.0652, 0.033, 0.0667, 0.0824, 0.085, 0.1009, 0.1155, 0.1167, 0.1177, 0.0807, 0.1147, 0.0836, 0.0425, 0.2939, 0.1767, 0.147, 0.016], [0.8366, 0.3211, 0.0895, 0.2299, 0.102, 0.0887, 0.0716, 0.0713, 0.0909, 0.0738, 0.1598, 0.2071, 0.1996, 0.1704, 0.2298, 0.2125, 0.1956, 0.2351, 0.1809], [0.0674, 0.0227, 0.0273, 0.0231, 0.0231, 0.0432, 0.0229, 0.0175, 0.0349, 0.0221, 0.0236, 0.0178, 0.0107, 0.0499, 0.0597, 0.0651, 0.065, 0.0289, 0.0207], [0.6476, 0.3379, 0.2147, 0.0581, 0.0801, 0.1138, 0.1173, 0.1552, 0.1062, 0.1051, 0.087, 0.0685, 0.0688, 0.025, 0.0453, 0.1019, 0.099, 0.1021, 0.0948], [0.0026, 0.0021, 0.0024, 0.0017, 0.0019, 0.002, 0.002, 0.0016, 0.0024, 0.0034, 0.0028, 0.0034, 0.0031, 0.005, 0.0018, 0.0007, 0.0014, 0.0021, 0.002], [0.0, 0.0, 0.0001, 0.0001, 0.0001, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [0.0267, 0.0011, 0.1672, 0.0139, 0.0284, 0.0255, 0.009, 0.0067, 0.02, 0.0361, 0.0342, 0.0343, 0.0344, 0.0234, 0.0226, 0.0253, 0.0048, 0.0177, 0.0276], [0.2294, 0.2631, 0.2072, 0.0355, 0.2607, 0.0566, 0.0555, 0.0021, 0.0622, 0.2984, 0.1313, 0.2474, 0.0239, 0.0972, 0.1229, 0.0216, 0.4051, 0.0033, 0.0201], [0.0557, 0.0445, 0.0269, 0.0061, 0.0399, 0.0449, 0.009, 0.0091, 0.0141, 0.0089, 0.0023, 0.008, 0.0018, 0.0471, 0.0458, 0.0141, 0.0121, 0.0294, 0.0085], [1.0914, 1.02, 0.6495, 0.0044, 0.2213, 0.1814, 0.1775, 0.1897, 0.1875, 0.1943, 0.1879, 0.1897, 0.2188, 0.2225, 0.2239, 0.21, 0.1841, 0.1421, 0.0317], [0.0833, 0.0896, 0.055, 0.0335, 0.0625, 0.069, 0.0669, 0.0678, 0.0775, 0.0888, 0.0881, 0.0819, 0.0733, 0.0732, 0.0497, 0.0068, 0.0549, 0.1685, 0.3071], [0.3679, 0.3431, 0.3648, 0.7939, 0.5789, 0.3247, 0.3508, 0.325, 0.2693, 0.2659, 0.7434, 0.6856, 0.3903, 0.5397, 0.1599, 0.1669, 0.2252, 0.1586, 0.2772], [0.5772, 0.5145, 0.523, 0.4661, 0.1647, 0.6814, 0.6247, 0.6545, 0.6884, 0.6709, 0.4855, 0.1582, 0.2079, 0.1327, 0.1672, 0.5614, 0.5728, 0.5517, 0.2202], [0.0018, 0.0081, 0.0141, 0.0833, 0.0471, 0.0054, 0.0023, 0.0411, 0.0546, 0.0612, 0.0634, 0.0569, 0.047, 0.0342, 0.0151, 0.0335, 0.09, 0.0825, 0.0215], [0.2273, 0.0811, 0.2822, 0.1856, 0.203, 0.5233, 0.1847, 0.2317, 0.1472, 0.1757, 0.1569, 0.1693, 0.6764, 0.3012, 0.1322, 0.1794, 0.1717, 0.2178, 0.2077]]}}} \ No newline at end of file diff --git a/constava/data/constava_csdata.json b/constava/internal-data/constava_csdata.json similarity index 100% rename from constava/data/constava_csdata.json rename to constava/internal-data/constava_csdata.json diff --git a/constava/io/__init__.py b/constava/io/__init__.py index 51338d4..bcd51cb 100644 --- a/constava/io/__init__.py +++ b/constava/io/__init__.py @@ -1,2 +1,6 @@ +""" +constava.io module. +""" + from .reader import EnsembleReader -from .writer import ResultsWriter \ No newline at end of file +from .writer import ResultsWriter diff --git a/constava/io/reader.py b/constava/io/reader.py index 1f7056b..a3f688d 100644 --- a/constava/io/reader.py +++ b/constava/io/reader.py @@ -1,4 +1,4 @@ -"""constava.reader contains the reader interface to read input data""" +"""constava.io.reader contains the reader interface to read input data""" from typing import List from .rstrategies import ReaderABC, DihedralCsvReader, GmxChiReader, UnknownFileStructureError @@ -61,7 +61,7 @@ def readFiles(self, *input_files: str) -> ProteinEnsemble: def get_strategy(self, filetype: str, input_files: List[str]) -> ReaderABC: """Method to return an appropriate reader strategy. This is primarily - based on the `filetype_str`. If `auto` was provieded the reader strategy + based on the `filetype_str`. If `auto` was provided the reader strategy is guessed based on file structures and filenames. Parameters: @@ -105,10 +105,12 @@ def guess_strategy(cls, input_files: List[str], degrees=False) -> ReaderABC: If no appropriate reader strategy was found. """ # Check for the internal CSV-format - for Reader in cls.STRATEGIES.values(): - reader = Reader(degrees=degrees) + for reader_cls in cls.STRATEGIES.values(): + reader = reader_cls(degrees=degrees) if reader.checkFileFormat(*input_files): return reader - else: - # IF all checks fail, raise an UnknownFileStructureError - raise UnknownFileStructureError("Dihedral input corresponds to no known input format.") \ No newline at end of file + + # IF all checks fail, raise an UnknownFileStructureError + raise UnknownFileStructureError( + "Dihedral input corresponds to no known input format." + ) diff --git a/constava/io/rstrategies.py b/constava/io/rstrategies.py index c27baea..d173cb7 100644 --- a/constava/io/rstrategies.py +++ b/constava/io/rstrategies.py @@ -1,5 +1,10 @@ -import abc, os, re -from warnings import warn +""" +constava.io.rstrategies contains the reader classes to handle input files. +""" + +import abc +import os +import re import numpy as np import pandas as pd @@ -9,7 +14,6 @@ class UnknownFileStructureError(ValueError): """Raised if the file structure is not recognized""" - pass class ReaderABC(metaclass=abc.ABCMeta): @@ -21,15 +25,13 @@ def __init__(self, degrees: bool = False): @abc.abstractmethod def checkFileFormat(self, *input_files: str) -> bool: """Checks if the files provided adhere to the given format.""" - pass @abc.abstractmethod def readFiles(self, *input_files: str) -> ProteinEnsemble: """Reads the dihedral angles from one or more input files, converts them - into radians (if degrees == True) and returns them as a + into radians (if degrees == True) and returns them as a ProteinEnsemble object """ - pass class DihedralCsvReader(ReaderABC): @@ -50,7 +52,7 @@ class DihedralCsvReader(ReaderABC): def checkFileFormat(self, *input_files: str) -> bool: """Checks if the files provided adhere to the given format. - + Parameters: ----------- *input_files : str @@ -64,19 +66,22 @@ def checkFileFormat(self, *input_files: str) -> bool: phicol = "Phi[{0}]".format("deg" if self.degrees else "rad") psicol = "Psi[{0}]".format("deg" if self.degrees else "rad") expected_columns = {"#Frame", "ResIndex", "ResName", phicol, psicol} + for infile in input_files: - with open(infile, "r") as f: + with open(infile, "r", encoding="utf-8") as f: first_line = f.readline() + columns = set(first_line.strip().split(",")) if expected_columns.intersection(columns) != expected_columns: return False + return True def readFiles(self, *input_files) -> ProteinEnsemble: """Reads the dihedral angles from one or more input files, converts them - into radians (if degrees == True) and returns them as a + into radians (if degrees == True) and returns them as a ProteinEnsemble object. - + Parameters: ----------- *input_files : str @@ -90,25 +95,35 @@ def readFiles(self, *input_files) -> ProteinEnsemble: phicol = "Phi[{0}]".format("deg" if self.degrees else "rad") psicol = "Psi[{0}]".format("deg" if self.degrees else "rad") data = pd.DataFrame() + for infile in input_files: data = pd.concat([data, pd.read_csv(infile)], axis=0) + unique_residues = data[["ResIndex", "ResName"]].drop_duplicates(inplace=False) residue_list = [] - for i, (resid, resname) in unique_residues.iterrows(): + + for _i, (resid, resname) in unique_residues.iterrows(): phipsi = data.loc[(data["ResIndex"] == resid) & (data["ResName"] == resname), [phicol, psicol]].to_numpy() + if self.degrees: phipsi = np.radians(phipsi) - check_dihedral_range(phipsi) # Throws errors/warnings if data is not in radians + + # Throws errors/warnings if data is not in radians + check_dihedral_range(phipsi) + residue_list.append( - ResidueEnsemble(restype=resname, respos=resid, phipsi=phipsi)) + ResidueEnsemble(restype=resname, respos=resid, phipsi=phipsi) + ) + return ProteinEnsemble(residue_list) class GmxChiReader(ReaderABC): - """A reader strategy designed to read the output of GROMACS' chi module + """A reader strategy designed to read the output of GROMACS' chi module command: `gmx chi -s -f -rama`. The files are - generally named `ramaPhiPsi[RESNAME][RESINDEX].xvg`. Both RESNAME and - RESINDEX are directly extracted from the filename. + generally named `ramaPhiPsi[RESNAME][RESINDEX].xvg`. + + Both RESNAME and RESINDEX are directly extracted from the filename. Attributes: ----------- @@ -116,7 +131,7 @@ class GmxChiReader(ReaderABC): Regular expression to extract RESNAME and RESINDEX from the filename. degrees : bool Sets if read data should be converted from degrees to radians. - + Methods: -------- checkFileFormat(*input_files) @@ -129,7 +144,7 @@ class GmxChiReader(ReaderABC): @classmethod def checkFileFormat(cls, *input_files: str) -> bool: """Checks if the files provided adhere to the given format. - + Parameters: ----------- *input_files : str @@ -140,16 +155,17 @@ def checkFileFormat(cls, *input_files: str) -> bool: check_ok : bool True if all provided files adhere to the file format, else False. """ + for filename in (os.path.basename(fp) for fp in input_files): if not cls.FILENAME_REGEX.match(filename): return False return True - + def readFiles(self, *input_files) -> ProteinEnsemble: """Reads the dihedral angles from one or more input files, converts them - into radians (if degrees == True) and returns them as a + into radians (if degrees == True) and returns them as a ProteinEnsemble object. - + Parameters: ----------- *input_files : str @@ -160,19 +176,28 @@ def readFiles(self, *input_files) -> ProteinEnsemble: prot : ProteinEnsemble Object that stores the dihedral angles for all the residues. """ + residue_list = [] + for infile in input_files: filename = os.path.basename(infile) m = self.FILENAME_REGEX.match(filename) if m is None: raise UnknownFileStructureError(( f"File does not match the structure of `gmx chi` outputs: {filename}")) + restype = m.group(1) respos = int(m.group(2)) phipsi = np.loadtxt(infile, comments=["#", "@"]) + if self.degrees: phipsi = np.radians(phipsi) - check_dihedral_range(phipsi) # Throws errors/warnings if data is not in radians + + # Throws errors/warnings if data is not in radians + check_dihedral_range(phipsi) + residue_list.append( - ResidueEnsemble(restype=restype, respos=respos, phipsi=phipsi)) - return ProteinEnsemble(residue_list) \ No newline at end of file + ResidueEnsemble(restype=restype, respos=respos, phipsi=phipsi) + ) + + return ProteinEnsemble(residue_list) diff --git a/constava/io/writer.py b/constava/io/writer.py index ac05a41..f4cb391 100644 --- a/constava/io/writer.py +++ b/constava/io/writer.py @@ -1,13 +1,16 @@ -"""constava.writer contains classes the write the output to different +"""constava.io.writer contains classes the write the output to different data formats.""" -import os +import os from typing import Any from .wstrategies import JsonWriter, CsvWriter, TsvWriter from ..utils.results import ConstavaResults class ResultsWriter: + """ + ResultsWriter writes the ConstavaResults to a file using different strategies. + """ STRATEGIES = { "json": JsonWriter, @@ -15,28 +18,48 @@ class ResultsWriter: "tsv": TsvWriter, } - def __init__(self, filename: str, format: str = "auto", float_precision: int = 4): + def __init__( + self, + filename: str, + file_format: str = "auto", + float_precision: int = 4, + indent_size: int = 0, + ): self.filename = filename - self.format = format - self.float_precision = float_precision + self.file_format = file_format + self.float_precision = float_precision + self.indent_size = indent_size self._strategy = self.get_strategy() def __setattr__(self, __name: str, __value: Any) -> None: super().__setattr__(__name, __value) # Update the strategy - if __name in ("filename", "format", "float_precision") and hasattr(self, "_strategy"): + if __name in ("filename", "file_format", "float_precision", "indent_size") and hasattr( + self, "_strategy" + ): super().__setattr__(self._strategy, self.get_strategy()) - + def get_strategy(self): - if (self.format or "").lower() in ["auto", "guess", ""]: + """ + Getter of the Writer strategy based on the file_format attribute (file_format). + """ + + if (self.file_format or "").lower() in ["auto", "guess", ""]: __fmt = os.path.splitext(self.filename)[1].lstrip(".") else: - __fmt = self.format + __fmt = self.file_format if __fmt in self.STRATEGIES: - return self.STRATEGIES[__fmt](self.float_precision) + return self.STRATEGIES[__fmt](self.float_precision, self.indent_size) else: raise ValueError(f"Unknown output file format: `{__fmt}`") def write_results(self, results: ConstavaResults): - with open(self.filename, "w") as fhandle: - self._strategy.write_results(fhandle, results) \ No newline at end of file + """ + Write the results to the output file using the `filename` attribute as filename. + + :param results: The results to write to a file. + :type results: ConstavaResults + """ + + with open(self.filename, "w", encoding="utf-8") as fhandle: + self._strategy.write_results(fhandle, results) diff --git a/constava/io/wstrategies.py b/constava/io/wstrategies.py index a38ec4e..f152ded 100644 --- a/constava/io/wstrategies.py +++ b/constava/io/wstrategies.py @@ -1,8 +1,14 @@ +""" +constava.io.wstrategies contains the writer classes to handle output files. +""" + import abc import csv import json +import platform +import sys from datetime import datetime -from typing import List, TextIO +from typing import List, TextIO import numpy as np from ..utils.constants import CONSTAVA_NAME, CONSTAVA_VERSION from ..utils.results import ConstavaResults, ConstavaResultsEntry @@ -10,8 +16,10 @@ class WriterABC(metaclass=abc.ABCMeta): """Abstract base class for file writers""" - def __init__(self, float_precision: int = 4): + + def __init__(self, float_precision: int = 4, indent_size: int = 0): self.float_precision = float_precision + self.indent_size = indent_size @abc.abstractmethod def write_results(self, fhandle: TextIO, results: List[ConstavaResults]): @@ -26,35 +34,54 @@ def write_results(self, fhandle: TextIO, results: List[ConstavaResults]): "tool": CONSTAVA_NAME, "version": CONSTAVA_VERSION, "creation_date": datetime.now().strftime("%Y-%m-%d %H:%M:%S"), + "python_version": sys.version, + "python_short_version": platform.python_version(), "results": { "ResIndex": [entry.residue.respos for entry in results[0].entries], "ResName": [entry.residue.restype for entry in results[0].entries], - } + }, } for result in results: - cspropensites = np.round(np.stack([entry.state_propensities for entry in result.entries]), decimals=self.float_precision) - csvariability = np.round(np.stack([entry.state_variability for entry in result.entries]), decimals=self.float_precision) + cspropensites = np.round( + np.stack([entry.state_propensities for entry in result.entries]), + decimals=self.float_precision, + ) + csvariability = np.round( + np.stack([entry.state_variability for entry in result.entries]), + decimals=self.float_precision, + ) __dict["results"][result.method] = { - state_label: cspropensites[:,i].tolist() + state_label: cspropensites[:, i].tolist() for i, state_label in enumerate(result.state_labels) } __dict["results"][result.method]["Variability"] = csvariability.tolist() - json.dump(__dict, fhandle) - - + if self.indent_size and self.indent_size > 0: + json.dump(__dict, fhandle, indent=self.indent_size) + else: + json.dump(__dict, fhandle) + + class CsvWriter(WriterABC): """Writer strategy for writing CSV files""" csvdialect = {} - + def write_results(self, fhandle: TextIO, results: List[ConstavaResults]): # Initialize csv writer writer = csv.writer(fhandle, **self.csvdialect) + # Write the header line - writer.writerow([ - "#Method", "SeriesIndex", "ResIndex", "ResName", - *results[0].state_labels, "Variability"]) + writer.writerow( + [ + "#Method", + "SeriesIndex", + "ResIndex", + "ResName", + *results[0].state_labels, + "Variability", + ] + ) # Iterate over results (methods) and entries (residues) for result in results: for entry in result.entries: @@ -63,17 +90,25 @@ def write_results(self, fhandle: TextIO, results: List[ConstavaResults]): def _write_entry(self, entry: ConstavaResultsEntry, method: str) -> List: flt2str = lambda x: "{0:.{1:d}f}".format(x, self.float_precision) respos, restype = entry.residue.respos, entry.residue.restype + # If average state propensities are reported, one row is written if len(entry.state_propensities.shape) == 1: - values = np.concatenate([entry.state_propensities, [entry.state_variability]]) + values = np.concatenate( + [entry.state_propensities, [entry.state_variability]] + ) yield (method, None, respos, restype, *map(flt2str, values)) + # If state propensities are reported as series, multiple rows are written else: - arr = np.concatenate([entry.state_propensities, [entry.state_variability]]).T + arr = np.concatenate( + [entry.state_propensities, [entry.state_variability]] + ).T + for i, values in enumerate(arr): yield (method, i, respos, restype, *map(flt2str, values)) class TsvWriter(CsvWriter): """Writer strategy for writing TSV files (based on CsvWriter)""" - csvdialect = {"delimiter": "\t"} \ No newline at end of file + + csvdialect = {"delimiter": "\t"} diff --git a/constava/tests/__init__.py b/constava/tests/__init__.py index e69de29..855a767 100644 --- a/constava/tests/__init__.py +++ b/constava/tests/__init__.py @@ -0,0 +1,3 @@ +""" +constava.tests module. +""" diff --git a/constava/tests/tests.py b/constava/tests/tests.py index 535d895..58a52c5 100644 --- a/constava/tests/tests.py +++ b/constava/tests/tests.py @@ -1,24 +1,34 @@ """module for unit testing constava""" -import os, glob, filecmp -import tarfile + +import json +import os +import glob +import filecmp import tempfile import unittest from constava import Constava from constava.utils.constants import CONSTAVA_DATA_DIR -from constava.calc.csmodels import ConfStateModelLoadingError, ConfStateModelKDE, ConfStateModelGrid +from constava.calc.csmodels import ( + ConfStateModelKDE, + ConfStateModelGrid, +) from constava.utils.logging import logging logger = logging.getLogger("Constava") class TestWrapper(unittest.TestCase): - """Class that runs test runs on the wrapper as a whole""" + """Class that runs unit tests as a whole""" + + def __init__(self, testName, verbosity): + super(TestWrapper, self).__init__(testName) + self.verbosity = verbosity - TEST_SOURCE = os.path.join(CONSTAVA_DATA_DIR, "constava_testdata.tgz") TEST_TEMPORARY_DIRECTORY = None TEST_TEMPDIR = None TEST_MODELDUMP0 = None TEST_MODELDUMP1 = None + CONSTAVA_TEST_DATA_DIR = None @classmethod def setUpClass(cls): @@ -26,16 +36,19 @@ def setUpClass(cls): that are used by all tests""" if cls.TEST_TEMPORARY_DIRECTORY is None: # Create the temporary directory and files for tests - cls.TEST_TEMPORARY_DIRECTORY = tempfile.TemporaryDirectory(prefix="ConstavaTest.") + cls.TEST_TEMPORARY_DIRECTORY = tempfile.TemporaryDirectory( + prefix="ConstavaTest." + ) cls.TEST_TEMPDIR = cls.TEST_TEMPORARY_DIRECTORY.name - _, cls.TEST_MODELDUMP0 = tempfile.mkstemp(prefix="model.", suffix=".pkl", dir=cls.TEST_TEMPDIR) - _, cls.TEST_MODELDUMP1 = tempfile.mkstemp(prefix="model.", suffix=".pkl", dir=cls.TEST_TEMPDIR) - logger.warning(f"TEST PREPARATION: Creating temporary directory: {cls.TEST_TEMPDIR}") - - # Extract the test files into the new temporary directory - logger.warning(f"TEST PREPARATION: Untarring test data in: {cls.TEST_TEMPDIR}") - with tarfile.open(cls.TEST_SOURCE, mode="r:gz") as tarchive: - tarchive.extractall(cls.TEST_TEMPDIR) + _, cls.TEST_MODELDUMP0 = tempfile.mkstemp( + prefix="model.", suffix=".pkl", dir=cls.TEST_TEMPDIR + ) + _, cls.TEST_MODELDUMP1 = tempfile.mkstemp( + prefix="model.", suffix=".pkl", dir=cls.TEST_TEMPDIR + ) + cls.CONSTAVA_TEST_DATA_DIR = os.path.join( + CONSTAVA_DATA_DIR, "constava-testdata" + ) @classmethod def get_test_count(cls): @@ -45,113 +58,297 @@ def get_test_count(cls): cls.TEST_COUNTER += 1 print() return cls.TEST_COUNTER - + def test_0a_KDEModelFitting(self): """Test fitting of a KDE model, dumps model for further tests""" logger.warning(f"TEST #{self.get_test_count()}: Fitting of 'kde' model...") - cva = Constava(verbose=0) - csmodel = cva.fit_csmodel(kde_bandwidth=.1291) - self.assertIsInstance(csmodel, ConfStateModelKDE, "Failed to fit conformational state model.") + cva = Constava(verbose=self.verbosity) + csmodel = cva.fit_csmodel(kde_bandwidth=0.1291) + self.assertIsInstance( + csmodel, ConfStateModelKDE, "Failed to fit conformational state model." + ) logger.warning(f"TEST #{self.get_test_count()}: Caching of 'kde' model...") - cva.fit_csmodel(kde_bandwidth=.1291) - self.assertIs(csmodel, cva._csmodel, "Failed to reuse preloaded conformational state model.") + cva.fit_csmodel(kde_bandwidth=0.1291) + self.assertIs( + csmodel, + cva._csmodel, + "Failed to reuse preloaded conformational state model.", + ) logger.warning(f"TEST #{self.get_test_count()}: Fitting a new 'kde' model...") - cva.fit_csmodel(kde_bandwidth=.1) - self.assertIsNot(csmodel, cva._csmodel, "Failed to update conformational state model after parameter change.") + cva.fit_csmodel(kde_bandwidth=0.1) + self.assertIsNot( + csmodel, + cva._csmodel, + "Failed to update conformational state model after parameter change.", + ) - logger.warning(f"TEST #{self.get_test_count()}: Storing of pickled 'kde' model...") + logger.warning( + f"TEST #{self.get_test_count()}: Storing of pickled 'kde' model..." + ) logger.warning(f"... Dumping model in: {self.TEST_MODELDUMP0}") cva._csmodel.dump_pickle(self.TEST_MODELDUMP0) - self.assertTrue(os.path.isfile(self.TEST_MODELDUMP0), "Failed to conformational state dump model.") + self.assertTrue( + os.path.isfile(self.TEST_MODELDUMP0), + "Failed to conformational state dump model.", + ) def test_1a_KDEModelLoading(self): """Test loading of pre-fitted KDE model""" - logger.warning(f"TEST #{self.get_test_count()}: Loading of pickled 'kde' models...") - cva = Constava(verbose=0, model_load=self.TEST_MODELDUMP0) + logger.warning( + f"TEST #{self.get_test_count()}: Loading of pickled 'kde' models..." + ) + cva = Constava(verbose=self.verbosity, model_load=self.TEST_MODELDUMP0) cva.load_csmodel(pickled_csmodel=self.TEST_MODELDUMP0) - self.assertIsInstance(cva._csmodel, ConfStateModelKDE, "Failed to fit conformational state model.") + self.assertIsInstance( + cva._csmodel, ConfStateModelKDE, "Failed to fit conformational state model." + ) def test_2a_KDEModelInference(self): """Test inference from pre-fitted KDE model""" - logger.warning(f"TEST #{self.get_test_count()}: Inference from 'kde' conformational state model...") - input_files = glob.glob(f"{self.TEST_TEMPDIR}/xvg/ramaPhiPsi*.xvg") - expected_result = f"{self.TEST_TEMPDIR}/xvg/result_kde.csv" - output_file = tempfile.NamedTemporaryFile(prefix="kde.", suffix=".csv", dir=self.TEST_TEMPDIR) + logger.warning( + f"TEST #{self.get_test_count()}: Inference from 'kde' conformational state model..." + ) + input_files = glob.glob(f"{self.CONSTAVA_TEST_DATA_DIR}/xvg-files/ramaPhiPsi*.xvg") + expected_result = f"{self.CONSTAVA_TEST_DATA_DIR}/xvg-files/result_kde.csv" + output_file = tempfile.NamedTemporaryFile( + prefix="kde.", suffix=".csv", dir=self.TEST_TEMPDIR + ) cva = Constava( - input_files = input_files, - output_file = output_file.name, - model_type = "kde", - model_load = self.TEST_MODELDUMP0, - window = [1,3,7,23], - bootstrap = [3,7,23], - window_series = [1,7], - seed = 42, - verbose = 0, - input_degrees=True) + input_files=input_files, + output_file=output_file.name, + model_type="kde", + model_load=self.TEST_MODELDUMP0, + window=[1, 3, 7, 23], + bootstrap=[3, 7, 23], + window_series=[1, 7], + seed=42, + verbose=self.verbosity, + input_degrees=True, + ) cva.run() + filecmp.clear_cache() self.assertTrue(filecmp.cmp(output_file.name, expected_result)) + def test_3a_KDEModelInference(self): + """Test inference from pre-fitted KDE model""" + logger.warning( + f"TEST #{self.get_test_count()}: Inference from 'kde' conformational state model in JSON format..." + ) + input_files = glob.glob(f"{self.CONSTAVA_TEST_DATA_DIR}/xvg-files/ramaPhiPsi*.xvg") + expected_result = f"{self.CONSTAVA_TEST_DATA_DIR}/xvg-files/result_kde.json" + output_file = tempfile.NamedTemporaryFile( + prefix="kde.", suffix=".json", dir=self.TEST_TEMPDIR + ) + cva = Constava( + input_files=input_files, + output_file=output_file.name, + model_type="kde", + model_load=self.TEST_MODELDUMP0, + window=[1, 3, 7, 23], + bootstrap=[3, 7, 23], + window_series=[1, 7], + seed=42, + verbose=self.verbosity, + input_degrees=True, + ) + cva.run() + + with open(expected_result, "r", encoding="utf-8") as f_exp: + expected_obj = json.load(f_exp) + + with open( + os.path.join(self.TEST_TEMPDIR, "expected_test_3a_KDEModelInference.json"), + "w", + encoding="utf-8", + ) as f: + json.dump(expected_obj["results"], f) + + with open(output_file.name, "r", encoding="utf-8") as f_act: + actual_obj = json.load(f_act) + + with open( + os.path.join(self.TEST_TEMPDIR, "actual_test_3a_KDEModelInference.json"), + "w", + encoding="utf-8", + ) as f: + json.dump(actual_obj["results"], f) + + filecmp.clear_cache() + self.assertTrue( + filecmp.cmp( + os.path.join( + self.TEST_TEMPDIR, "expected_test_3a_KDEModelInference.json" + ), + os.path.join( + self.TEST_TEMPDIR, "actual_test_3a_KDEModelInference.json" + ), + ) + ) + def test_0b_GridModelFitting(self): """Test fitting of a grid-interpolation model, dumps model for further tests""" logger.warning(f"TEST #{self.get_test_count()}: Fitting of 'grid' models...") - cva = Constava(verbose=0) - csmodel = cva.fit_csmodel(model_type="grid", kde_bandwidth=.42, grid_points=145) - self.assertIsInstance(csmodel, ConfStateModelGrid, "Failed to fit conformational state model.") + cva = Constava(verbose=self.verbosity) + csmodel = cva.fit_csmodel( + model_type="grid", kde_bandwidth=0.42, grid_points=145 + ) + self.assertIsInstance( + csmodel, ConfStateModelGrid, "Failed to fit conformational state model." + ) logger.warning(f"TEST #{self.get_test_count()}: Caching of 'grid' models...") - cva.fit_csmodel(model_type="grid", kde_bandwidth=.42, grid_points=145) - self.assertIs(csmodel, cva._csmodel, "Failed to reuse preloaded conformational state model.") + cva.fit_csmodel(model_type="grid", kde_bandwidth=0.42, grid_points=145) + self.assertIs( + csmodel, + cva._csmodel, + "Failed to reuse preloaded conformational state model.", + ) logger.warning(f"TEST #{self.get_test_count()}: Fitting a new 'grid' model...") - cva.fit_csmodel(model_type="grid", kde_bandwidth=.1, grid_points=3601) - self.assertIsNot(csmodel, cva._csmodel, "Failed to update conformational state model after parameter change.") + cva.fit_csmodel(model_type="grid", kde_bandwidth=0.1, grid_points=3601) + self.assertIsNot( + csmodel, + cva._csmodel, + "Failed to update conformational state model after parameter change.", + ) - logger.warning(f"TEST #{self.get_test_count()}: Storing of pickled 'grid' models...") + logger.warning( + f"TEST #{self.get_test_count()}: Storing of pickled 'grid' models..." + ) logger.warning(f"... Dumping model in: {self.TEST_MODELDUMP1}") cva._csmodel.dump_pickle(self.TEST_MODELDUMP1) - self.assertTrue(os.path.isfile(self.TEST_MODELDUMP1), "Failed to conformational state dump model.") + self.assertTrue( + os.path.isfile(self.TEST_MODELDUMP1), + "Failed to conformational state dump model.", + ) def test_1b_GridModelLoading(self): """Test loading of pre-fitted grid-inference model""" - logger.warning(f"TEST #{self.get_test_count()}: Loading of pickled 'grid' models...") - cva = Constava(verbose=0, model_load=self.TEST_MODELDUMP1) + logger.warning( + f"TEST #{self.get_test_count()}: Loading of pickled 'grid' models..." + ) + cva = Constava(verbose=self.verbosity, model_load=self.TEST_MODELDUMP1) cva.load_csmodel(pickled_csmodel=self.TEST_MODELDUMP1) - self.assertIsInstance(cva._csmodel, ConfStateModelGrid, "Failed to fit conformational state model.") + self.assertIsInstance( + cva._csmodel, + ConfStateModelGrid, + "Failed to fit conformational state model.", + ) def test_2b_GridModelInference(self): """Test inference from pre-fitted grid-inference model""" - logger.warning(f"TEST #{self.get_test_count()}: Inference from 'grid' conformational state model...") - input_files = f"{self.TEST_TEMPDIR}/csv/dihedrals.csv" - expected_result = f"{self.TEST_TEMPDIR}/csv/result_grid.csv" - output_file = tempfile.NamedTemporaryFile(prefix="grid.", suffix=".csv", dir=self.TEST_TEMPDIR) + logger.warning( + f"TEST #{self.get_test_count()}: Inference from 'grid' conformational state model..." + ) + input_files = f"{self.CONSTAVA_TEST_DATA_DIR}/csv-files/dihedrals.csv" + expected_result = ( + f"{self.CONSTAVA_TEST_DATA_DIR}/csv-files/result_grid.bandwidth.42.csv" + ) + output_file = tempfile.NamedTemporaryFile( + prefix="grid.", suffix=".csv", dir=self.TEST_TEMPDIR + ) c = Constava( - input_files = input_files, - output_file = output_file.name, - model_type = "grid", - model_load = self.TEST_MODELDUMP1, - window = [1,3,7,23], - bootstrap = [3,7,23], - window_series = [1,7], - seed = 42, - verbose = 0, - input_degrees=False) + input_files=input_files, + output_file=output_file.name, + model_type="grid", + model_load=self.TEST_MODELDUMP1, + window=[1, 3, 7, 23], + bootstrap=[3, 7, 23], + window_series=[1, 7], + seed=42, + verbose=self.verbosity, + input_degrees=False, + ) c.run() + + filecmp.clear_cache() self.assertTrue(filecmp.cmp(output_file.name, expected_result)) -def run_unittest(): - """Run the unittests in this module""" - suite = unittest.TestSuite(( - TestWrapper("test_0a_KDEModelFitting"), - TestWrapper("test_1a_KDEModelLoading"), - TestWrapper("test_2a_KDEModelInference"), - TestWrapper("test_0b_GridModelFitting"), - TestWrapper("test_1b_GridModelLoading"), - TestWrapper("test_2b_GridModelInference"), - )) - runner = unittest.TextTestRunner() - runner.run(suite) + def test_3b_GridModelInference(self): + """Test inference from pre-fitted grid-inference model""" + logger.warning( + f"TEST #{self.get_test_count()}: Inference from 'grid' conformational state model in JSON format..." + ) + input_files = f"{self.CONSTAVA_TEST_DATA_DIR}/csv-files/dihedrals.csv" + expected_result = f"{self.CONSTAVA_TEST_DATA_DIR}/csv-files/result_grid.json" + output_file = tempfile.NamedTemporaryFile( + prefix="grid.", suffix=".json", dir=self.TEST_TEMPDIR + ) + + c = Constava( + input_files=input_files, + output_file=output_file.name, + model_type="grid", + model_load=self.TEST_MODELDUMP1, + window=[1, 3, 7, 23], + bootstrap=[3, 7, 23], + window_series=[1, 7], + seed=42, + verbose=self.verbosity, + input_degrees=False, + ) + c.run() + + with open(expected_result, "r", encoding="utf-8") as f_exp: + expected_obj = json.load(f_exp) + + with open( + os.path.join(self.TEST_TEMPDIR, "expected_test_3b_GridModelInference.json"), + "w", + encoding="utf-8", + ) as f: + json.dump(expected_obj["results"], f) + + with open(output_file.name, "r", encoding="utf-8") as f_act: + actual_obj = json.load(f_act) + + with open( + os.path.join(self.TEST_TEMPDIR, "actual_test_3b_GridModelInference.json"), + "w", + encoding="utf-8", + ) as f: + json.dump(actual_obj["results"], f) + + filecmp.clear_cache() + self.assertTrue( + filecmp.cmp( + os.path.join( + self.TEST_TEMPDIR, "expected_test_3b_GridModelInference.json" + ), + os.path.join( + self.TEST_TEMPDIR, "actual_test_3b_GridModelInference.json" + ), + ) + ) + + +def run_unittest(verbose: int = 0): + """Run the unit tests in this module""" + + if verbose == 0: + logger.setLevel(logging.WARNING) + elif verbose == 1: + logger.setLevel(logging.INFO) + else: + logger.setLevel(logging.DEBUG) + + suite = unittest.TestSuite( + ( + TestWrapper("test_0a_KDEModelFitting", verbose), + TestWrapper("test_1a_KDEModelLoading", verbose), + TestWrapper("test_2a_KDEModelInference", verbose), + TestWrapper("test_3a_KDEModelInference", verbose), + TestWrapper("test_0b_GridModelFitting", verbose), + TestWrapper("test_1b_GridModelLoading", verbose), + TestWrapper("test_2b_GridModelInference", verbose), + TestWrapper("test_3b_GridModelInference", verbose), + ) + ) + runner = unittest.TextTestRunner(verbosity=verbose) + runner.run(suite) + if __name__ == "__main__": - run_unittest() \ No newline at end of file + run_unittest() diff --git a/constava/utils/__init__.py b/constava/utils/__init__.py index e69de29..abc16f1 100644 --- a/constava/utils/__init__.py +++ b/constava/utils/__init__.py @@ -0,0 +1,3 @@ +""" +constava.utils module. +""" diff --git a/constava/utils/constants.py b/constava/utils/constants.py index 2caffc3..246ef55 100644 --- a/constava/utils/constants.py +++ b/constava/utils/constants.py @@ -1,18 +1,18 @@ -"""constava.constants contains general information for all modules""" +"""constava.utils.constants contains general information for all modules""" from importlib.metadata import version import os CONSTAVA_NAME = __name__.split(".")[0] CONSTAVA_VERSION = version(CONSTAVA_NAME) CONSTAVA_SOURCE_DIR = os.path.dirname(os.path.dirname(os.path.abspath(__file__))) -CONSTAVA_DATA_DIR = os.path.join(CONSTAVA_SOURCE_DIR, "data") +CONSTAVA_DATA_DIR = os.path.join(CONSTAVA_SOURCE_DIR, "internal-data") DEFAULT_TRAINING_DATA_PATH = os.path.join(CONSTAVA_DATA_DIR, "constava_csdata.json") -aminoacids1to3 = dict( +AMINO_ACIDS_1_TO_3 = dict( A="ALA", C="CYS", D="ASP", E="GLU", F="PHE", G="GLY", H="HIS", I="ILE", K="LYS", L="LEU", M="MET", N="ASN", P="PRO", Q="GLN", R="ARG", S="SER", T="THR", V="VAL", W="TRP", Y="TYR", ) -aminoacids3to1 = {j: i for i, j in aminoacids1to3.items()} +AMINO_ACIDS_3_TO_1 = {j: i for i, j in AMINO_ACIDS_1_TO_3.items()} diff --git a/constava/utils/dihedrals.py b/constava/utils/dihedrals.py index 72ac27e..7f5d94f 100644 --- a/constava/utils/dihedrals.py +++ b/constava/utils/dihedrals.py @@ -1,7 +1,9 @@ -"""constava.dihedrals is a stand-alone executable script that extracts the -phi/psi backbone dihedral angles from a conformational ensmeble. """ +"""constava.utils.dihedrals is a stand-alone executable script that extracts the +phi/psi backbone dihedral angles from a conformational ensemble.""" -import argparse, os, sys +import argparse +import os +import sys from typing import List, NamedTuple import MDAnalysis as mda @@ -9,70 +11,102 @@ import numpy as np import pandas as pd + def parse_arguments(cmdline_arguments: List[str]) -> NamedTuple: """Parses the command line arguments and does some minor sanity checking. - + Parameters: ----------- cmdline_arguments : List[str] Parses the command line arguments provided as a list of strings, as returned by `sys.argv` - + Returns: -------- args : NameSpace - Object containing the parsed parameters. + Object containing the parsed parameters. """ parser = argparse.ArgumentParser() - parser.add_argument("-s", "--structure", - help="Structure file with atomic information: [pdb, gro, tpr]") - parser.add_argument("-f", "--trajectory", nargs="+", - help="Trajectory file with coordinates: [pdb, gro, trr, xtc, crd, nc]") - parser.add_argument("-o", "--output", default=None, required=False, - help="(Optional) CSV file to write dihedral information to. (default: dihedrals.csv)") - parser.add_argument("--selection", default="protein", - help="(Optional) Selection for the dihedral calculation. (default: 'protein')") - parser.add_argument("--precision", default=5, type=int, - help="(Optional) Defines the number of decimals written for the dihedrals. (default: 5)") - parser.add_argument("--degrees", action="store_true", - help="(Optional) Results are written in degrees instead of radians. (default: radians)") + parser.add_argument( + "-s", + "--structure", + help="Structure file with atomic information: [pdb, gro, tpr]", + ) + parser.add_argument( + "-f", + "--trajectory", + nargs="+", + help="Trajectory file with coordinates: [pdb, gro, trr, xtc, crd, nc]", + ) + parser.add_argument( + "-o", + "--output", + default=None, + required=False, + help="(Optional) CSV file to write dihedral information to. (default: dihedrals.csv)", + ) + parser.add_argument( + "--selection", + default="protein", + help="(Optional) Selection for the dihedral calculation. (default: 'protein')", + ) + parser.add_argument( + "--precision", + default=5, + type=int, + help="(Optional) Defines the number of decimals written for the dihedrals. (default: 5)", + ) + parser.add_argument( + "--degrees", + action="store_true", + help="(Optional) Results are written in degrees instead of radians. (default: radians)", + ) args = parser.parse_args(cmdline_arguments) if args.output is None: args.output = "dihedrals.csv" if os.path.exists(args.output): - raise FileExistsError(( - "Output file `{args.outfile}` exists already. Please, specify " - "--outfile explicitely to overwrite or choose a different file name." - )) + raise FileExistsError( + ( + "Output file `{args.outfile}` exists already. Please, specify " + "--outfile explicitly to overwrite or choose a different file name." + ) + ) return args -def calculate_dihedrals(structure: str, trajectory: List[str], selection: str = "protein", degree: bool = False): - """Calculates the backbone dihedral angles and returns the result as a + +def calculate_dihedrals( + structure: str, + trajectory: List[str], + selection: str = "protein", + degree: bool = False, +): + """Calculates the backbone dihedral angles and returns the result as a DataFrame. - + Parameters: ----------- structure : str Path to the structure File to use [*.gro, *.pdb, *.tpr, ...] trajectory : List[str] - List of paths to trajectory files corresponding to the structure + List of paths to trajectory files corresponding to the structure file [*.trr, *.xtc, ...] selection : str - Atom selection for which the dihedral angles should be calculated. + Atom selection for which the dihedral angles should be calculated. Corresponds to the MDAnalysis selection syntax. [default: `protein`] degrees : bool - If True dihedrals are reported in degrees, else in radians. + If True dihedrals are reported in degrees, else in radians. [default: False] - + Returns: -------- dihedrals : DataFrame - DataFrame containing the backbone dihedral angles calculated along + DataFrame containing the backbone dihedral angles calculated along the trajectory """ # Load trajectory files u = mda.Universe(structure, trajectory) + # Calculate dihedral angles. rama = Ramachandran(u.select_atoms(selection)) rama.run() @@ -82,30 +116,41 @@ def calculate_dihedrals(structure: str, trajectory: List[str], selection: str = else: phicol, psicol = "Phi[rad]", "Psi[rad]" results = np.radians(rama.results.angles) + # Convert resulting numpy array into a comprehensive DataFrame - dihedrals = pd.DataFrame(columns = ["#Frame", "ResIndex", "ResName", phicol, psicol]) + dihedrals = pd.DataFrame(columns=["#Frame", "ResIndex", "ResName", phicol, psicol]) + # Iterate over selection (C-alphas) used to define the dihedrals for i, atom in enumerate(rama.ag3): # Select results for given - df = pd.DataFrame({ - "#Frame": rama.frames, - "ResIndex": np.full(rama.frames.shape, atom.resid, dtype=int), - "ResName": np.full(rama.frames.shape, atom.resname), - phicol: results[:,i,0], - psicol: results[:,i,1]}) + df = pd.DataFrame( + { + "#Frame": rama.frames, + "ResIndex": np.full(rama.frames.shape, atom.resid, dtype=int), + "ResName": np.full(rama.frames.shape, atom.resname), + phicol: results[:, i, 0], + psicol: results[:, i, 1], + } + ) dihedrals = pd.concat([dihedrals, df], ignore_index=True) + return dihedrals + def main(cmdline_arguments: List[str]): """Main function executed when the script is run from the command line""" # Parse command line arguments args = parse_arguments(cmdline_arguments) + # Calculate dihedrals dihedrals = calculate_dihedrals( - args.structure, args.trajectory, args.selection, args.degrees) + args.structure, args.trajectory, args.selection, args.degrees + ) + # Write results - float2str = f"%.{args.precision}f" # Definition of float format in output + float2str = f"%.{args.precision}f" # Definition of float format in output dihedrals.to_csv(args.output, header=True, index=False, float_format=float2str) + if __name__ == "__main__": - sys.exit(main(sys.argv[1:])) \ No newline at end of file + sys.exit(main(sys.argv[1:])) diff --git a/constava/utils/ensembles.py b/constava/utils/ensembles.py index bde9abc..6e06a08 100644 --- a/constava/utils/ensembles.py +++ b/constava/utils/ensembles.py @@ -1,4 +1,4 @@ -"""constava.ensembles contains classes describing the input data from the +"""constava.utils.ensembles contains classes describing the input data from the conformational ensemble. """ @@ -6,17 +6,17 @@ from typing import List, Generator import numpy as np -from .constants import aminoacids3to1 +from .constants import AMINO_ACIDS_3_TO_1 class EnsembleMismatchError(ValueError): """Error raised when ResidueEnsembles from different ProteinEnsembles are mixed""" - pass + @dataclass class ResidueEnsemble: - """ + """ Dataclass to hold information on a given residue in a conformational ensemble: Attributes: @@ -25,60 +25,67 @@ class ResidueEnsemble: respos: int Index of the residue in the sequence phipsi: array[N,2] Array of the phi/psi angles of the residue for all conformations in the ensemble - proteinensemble: ProteinEnsemble - Refernece to the ProteinEnsemble-object, the + protein: ProteinEnsemble: + Reference to the ProteinEnsemble-object, the residue belongs to. """ + restype: str = "" respos: int = None phipsi: np.ndarray = None protein = None + amino_acids_3_to_1 = AMINO_ACIDS_3_TO_1.copy() @property def restype1(self): - """ Converts the restype attribute to one-letter code """ - return aminoacids3to1.get(self.restype, "X") + """Converts the restype attribute to one-letter code""" + return self.amino_acids_3_to_1.get(self.restype, "X") def __repr__(self): - """ Short representation of the object """ + """Short representation of the object""" return f"<{self.restype}:{self.respos}>" - + def __lt__(self, other): - """ Implemented to allow for easy sorting of residues """ + """Implemented to allow for easy sorting of residues""" if not isinstance(other, self.__class__): - raise TypeError(f"Cannot compare {self.__class__.__name__} with {other.__class__.__name__}") + raise TypeError( + f"Cannot compare {self.__class__.__name__} with {other.__class__.__name__}" + ) return self.respos < other.respos - + def to_dict(self): - """ Returns the residue data as a dictionary (e.g., for later conversion to JSON) """ + """Returns the residue data as a dictionary (e.g., for later conversion to JSON)""" _data = { - "restype": self.restype, - "respos": self.respos, - "phipsi": (self.phipsi.tolist() if isinstance(self.phipsi, np.ndarray) else None), + "restype": self.restype, + "respos": self.respos, + "phipsi": ( + self.phipsi.tolist() if isinstance(self.phipsi, np.ndarray) else None + ), } return _data class ProteinEnsemble: - """ + """ Class to hold information on conformational ensemble. It contains multiple ResidueEnsemble objects which hold the actual data per residue """ + def __init__(self, residues: List[ResidueEnsemble] = None): - """ Constructor for the ProteinEnsemble class - + """Constructor for the ProteinEnsemble class + Parameters: ----------- - residues: List[ResidueEnsemble] A list of ResidueEnsemble objects - to be added to the ensemble. + residues: List[ResidueEnsemble] A list of ResidueEnsemble objects + to be added to the ensemble. """ self._residues = [] self.add_residues(*residues) def __repr__(self): - """ Short string representation of a class-object """ + """Short string representation of a class-object""" return f"" - + @property def n_residues(self): """Returns the number of residues in the ensemble""" @@ -92,43 +99,52 @@ def resrange(self): @property def sequence(self): - """ Returns the protein sequence as a string """ + """Returns the protein sequence as a string""" seq = self._getPropertyFromResidues("restype1", fillvalue="-") return "".join(seq) - - def _getPropertyFromResidues(self, resattr: str, *, fillvalue=np.nan, dtype=None): - """ Private helper function, to retrieve properties from the individual - residues across the whole protein. """ + + def _getPropertyFromResidues(self, resattr: str, *, fillvalue=np.nan): + """Private helper function, to retrieve properties from the individual + residues across the whole protein.""" offset = self._residues[0].respos result = None - for i, value in ((res.respos-offset, getattr(res, resattr)) for res in self.get_residues()): + + for i, value in ( + (res.respos - offset, getattr(res, resattr)) for res in self.get_residues() + ): if value is None: continue elif result is None and isinstance(value, np.ndarray): - result = np.full((self.n_residues,)+value.shape, fillvalue) + result = np.full((self.n_residues,) + value.shape, fillvalue) elif result is None: result = np.full((self.n_residues,), fillvalue) result[i] = value + return result - - def get_residues(self) -> Generator[ResidueEnsemble, None, None]: - """ Returns a generator for all residues in the class """ - return (res for res in self._residues) - + + def get_residues( + self, sorted_list: bool = False + ) -> Generator[ResidueEnsemble, None, None]: + """Returns a generator for all residues in the class""" + + if sorted_list: + return (res for res in sorted(self._residues, key=lambda x: x.respos)) + else: + return (res for res in self._residues) + def add_residues(self, *new_residues: ResidueEnsemble): - """ Adds a new residue to the ensemble, and sorts the residue list - according to their indices """ + """Adds a new residue to the ensemble, and sorts the residue list + according to their indices""" for res in new_residues: res.protein = self self._residues.append(res) + self._residues.sort() - # self.__dict__.pop('sequence', None) - # self.__dict__.pop('dynamics', None) - # self.__dict__.pop('conformation', None) def to_dict(self): - _data = { - "residues": [res.to_dict() for res in self.get_residues()] - } - return _data + """ + Return the residues data as a Python dictionary. + """ + _data = {"residues": [res.to_dict() for res in self.get_residues()]} + return _data diff --git a/constava/utils/logging.py b/constava/utils/logging.py index cecbedc..906b86c 100644 --- a/constava/utils/logging.py +++ b/constava/utils/logging.py @@ -1,33 +1,37 @@ +""" +constava.utils.logging contains the standard logging configurations +""" + import logging import logging.config logger_configuration = { - "version" : 1, - "formatters" : { + "version": 1, + "formatters": { "default": { - "format" : "[{asctime}] {message}", - "datefmt" : "%Y-%m-%d %H:%M:%S", - "style" : "{", - "validate" : True + "format": "%(asctime)s.%(msecs)03d %(levelname)s %(message)s", + "datefmt": "%Y-%m-%d %H:%M:%S", + "style": "%", + "validate": True, }, }, - "handlers" : { - "console" : { - "class" : "logging.StreamHandler", - "formatter" : "default", + "handlers": { + "console": { + "class": "logging.StreamHandler", + "formatter": "default", "stream": "ext://sys.stdout", }, - "null" : { - "class" : "logging.NullHandler", - } + "null": { + "class": "logging.NullHandler", + }, }, - "loggers" : { - "Constava" : { - "handlers" : ["console"], - "level" : "WARNING", + "loggers": { + "Constava": { + "handlers": ["console"], + "level": "WARNING", }, - "Dummy" : { - "handlers" : ["null"], + "Dummy": { + "handlers": ["null"], }, }, } diff --git a/constava/utils/results.py b/constava/utils/results.py index 62613b2..6898eb6 100644 --- a/constava/utils/results.py +++ b/constava/utils/results.py @@ -1,50 +1,50 @@ -""" constava.results contains classes that hold output information. +"""constava.utils.results contains classes that hold output information. -ConstavaResultsEntry stores state_propensities and state_varaibility for +ConstavaResultsEntry stores state_propensities and state_variability for a single ResidueEnsemble. -ConstavaResults hold multiple ConstavaResultsEntry objects, thus describing +ConstavaResults hold multiple ConstavaResultsEntry objects, thus describing a while ProteinEnsemble. """ - from dataclasses import dataclass from typing import List import numpy as np from .ensembles import ProteinEnsemble, ResidueEnsemble, EnsembleMismatchError -from ..calc.subsampling import SubsamplingABC + @dataclass class ConstavaResultsEntry: """Results for a single ResidueEnsemble. - + Attributes: ----------- residue : ResidueEnsemble The residue ensemble for which the results were calculated state_propensities : Array[N] or Array[M,N] - The calculated conformational state propensities for N states. If + The calculated conformational state propensities for N states. If time series information is calculated, this is a 2-dimensional array of M samples * N conformational states. - + state_variability : float or Array[M] The calculated conformational state variability across the models. - If time series information is calculated, this is an array of + If time series information is calculated, this is an array of M samples. """ + residue: ResidueEnsemble = None state_propensities: np.ndarray = None state_variability: float or np.ndarray = None class ConstavaResults: - """ Results from ConfStateCalculator for a given ProteinEnsemble and Method + """Results from ConfStateCalculator for a given ProteinEnsemble and Method Attributes: ----------- method : str - A string indicating the subsampling method with which the results + A string indicating the sub-sampling method with which the results were calculated protein : ProteinEnsemble @@ -52,7 +52,7 @@ class ConstavaResults: state_labels : List[str] The labels of the conformational states, which should be human-readable. - + entries : List[ConstavaResultsEntry] A list of result entries, each of which contains the information for a single residue in the conformational ensemble. @@ -62,18 +62,32 @@ class ConstavaResults: add_entry(new_entry) Adds an additional entry to the result class """ - def __init__(self, method: str, protein: ProteinEnsemble, state_labels: List[str], entries: List[ConstavaResultsEntry] = None): + + def __init__( + self, + method: str, + protein: ProteinEnsemble, + state_labels: List[str], + entries: List[ConstavaResultsEntry] = None, + ): self.method = method self.protein = protein self.state_labels = state_labels self.entries = entries or [] - + def __repr__(self): return f"Results(method={self.method}, {len(self.entries)} entries)" - def add_entry(self, new_entry: ConstavaResultsEntry): + def add_entry( + self, new_entry: ConstavaResultsEntry, sorted_insertion: bool = False + ): """Adds an additional entry to the result class""" + if new_entry.residue.protein is not self.protein: - raise EnsembleMismatchError(f"Result for residue {new_entry.residue} does not belong to the given Protein") + raise EnsembleMismatchError( + f"Result for residue {new_entry.residue} does not belong to the given Protein" + ) self.entries.append(new_entry) - self.entries.sort(key=lambda x: x.residue.respos) \ No newline at end of file + + if not sorted_insertion: + self.entries.sort(key=lambda x: x.residue.respos) diff --git a/constava/utils/utils.py b/constava/utils/utils.py index 7983176..8fdcfba 100644 --- a/constava/utils/utils.py +++ b/constava/utils/utils.py @@ -1,20 +1,23 @@ -"""Stand-alone functions that are used in multiple submodules""" +"""constava.utils.utils contains stand-alone functions +that are used in multiple submodules +""" from warnings import warn import numpy as np + class DihedralRangeError(ValueError): """Raised if any dihedral angles are not correctly in radians""" - pass + class DihedralRangeWarning(UserWarning): """Raised on the suspicion that dihedral angles are not correctly in radians""" - pass + def check_dihedral_range(arr: np.ndarray): - """Helper method that checks if the dihedral angles are correctly in + """Helper method that checks if the dihedral angles are correctly in radians. - + Parameters: ----------- arr : Array[N,2] @@ -26,13 +29,19 @@ def check_dihedral_range(arr: np.ndarray): If any dihedrals fall outside the range [-pi, pi] DihedralRangeWarning - If all dihedrals fall in the range of [-(pi*pi/180), (pi*pi/180)], + If all dihedrals fall in the range of [-(pi*pi/180), (pi*pi/180)], as this suggests that angles were converted to radians twice. """ vmin, vmax = np.min(arr), np.max(arr) if vmin < -np.pi or vmax > np.pi: - raise DihedralRangeError(f"Dihedrals outside the range [-pi, pi] detected: [{vmin:.3f}, {vmax:.3f}]") + raise DihedralRangeError( + f"Dihedrals outside the range [-pi, pi] detected: [{vmin:.3f}, {vmax:.3f}]" + ) elif vmin >= np.radians(np.pi) and vmax <= np.radians(np.pi): - warn(("Provided dihedrals a very small: [{vmin:.3f}, {vmax:.3f}]. " - "Please check that convertion to radians was only applied once."), - DihedralRangeWarning()) + warn( + ( + "Provided dihedrals a very small: [{vmin:.3f}, {vmax:.3f}]. " + "Please check that conversion to radians was only applied once." + ), + DihedralRangeWarning(), + ) diff --git a/constava/wrapper/__init__.py b/constava/wrapper/__init__.py index 62b9c46..02c2d9b 100644 --- a/constava/wrapper/__init__.py +++ b/constava/wrapper/__init__.py @@ -1 +1,5 @@ -from .wrapper import Constava, ConstavaParameters \ No newline at end of file +""" +constava.wrapper module. +""" + +from .wrapper import Constava, ConstavaParameters diff --git a/constava/wrapper/params.py b/constava/wrapper/params.py index 09ca1a2..4274acc 100644 --- a/constava/wrapper/params.py +++ b/constava/wrapper/params.py @@ -1,3 +1,6 @@ +""" +constava.wrapper.params contains the logic to handle user parameters +""" from dataclasses import dataclass, field import typing from ..utils.logging import logging @@ -16,25 +19,29 @@ def _inner_(self, __attr, __value): else: logger.setLevel(logging.DEBUG) return rvalue + return _inner_ def set_single_as_list(func): """Allows list-attributes (e.g., window) to be set with a single value""" def _inner_(self, __attr, __value): - dtype = typing.get_type_hints(self).get(__attr, None) + hints = typing.get_type_hints(type(self)) + dtype = hints.get(__attr, None) + if typing.get_origin(dtype) is list: if __value is None: __value = [] elif not isinstance(__value, typing.Iterable) or isinstance(__value, str): __value = [__value] return func(self, __attr, __value) + return _inner_ @dataclass class ConstavaParameters: """The parameters that govern the function of Constava - + Parameters: ----------- input_files : List[str] or str @@ -86,6 +93,8 @@ class ConstavaParameters: Set `True` if the data given under `model_data` to is given in degrees. precision : int Sets the number of decimals in the output files. By default, 4 decimal. + indent_size : int + Sets the number of spaces used to indent the output document. By default, 0. kde_bandwidth : float This controls the bandwidth of the Gaussian kernel density estimator. grid_points : int @@ -106,7 +115,7 @@ class ConstavaParameters: model_data : str = None model_dump : str = None - # Subsampling Options + # Sub-sampling Options window : typing.List[int] = field(default_factory=list) bootstrap : typing.List[int] = field(default_factory=list) window_series : typing.List[int] = field(default_factory=list) @@ -117,6 +126,7 @@ class ConstavaParameters: input_degrees : bool = False model_data_degrees : bool = False precision : int = 4 + indent_size : int = 0 kde_bandwidth : float = .13 grid_points : int = 10_000 seed : int = None @@ -128,5 +138,5 @@ class ConstavaParameters: @set_logger_level @set_single_as_list def __setattr__(self, __attr, __value) -> None: - """Custom function to set attributes, to catch certain special behaviours""" + """Custom function to set attributes, to catch certain special behaviors""" super().__setattr__(__attr, __value) diff --git a/constava/wrapper/wrapper.py b/constava/wrapper/wrapper.py index cb3c7f6..b6ae74c 100644 --- a/constava/wrapper/wrapper.py +++ b/constava/wrapper/wrapper.py @@ -1,3 +1,7 @@ +""" +constava.wrapper.wrapper contains the main wrapper for Constava. +""" + import os from typing import List @@ -6,8 +10,12 @@ from .params import ConstavaParameters from ..io import ResultsWriter, EnsembleReader from ..calc.calculator import ConfStateCalculator -from ..calc.subsampling import SubsamplingBootstrap, SubsamplingBootstrapSeries, SubsamplingWindow, \ - SubsamplingWindowSeries +from ..calc.subsampling import ( + SubsamplingBootstrap, + SubsamplingBootstrapSeries, + SubsamplingWindow, + SubsamplingWindowSeries, +) from ..calc.csmodels import ConfStateModelABC, ConfStateModelKDE, ConfStateModelGrid # The logger for the wrapper @@ -15,42 +23,56 @@ def cache_csmodel(func): - """Decorator for caching conformational state models""" - - def __inner(self: "Constava", *args, **kwargs): - if func.__name__ == "load_csmodel": - new_cshash = hash(( - args[0] if len(args) > 0 else kwargs.get("pickled_csmodel", None),)) - elif func.__name__ == "fit_csmodel": - new_cshash = hash(( - args[0] if len(args) > 0 else kwargs.get("model_type", "kde"), - args[1] if len(args) > 1 else kwargs.get("model_data", None), - args[2] if len(args) > 2 else kwargs.get("kde_bandwidth", .13), - args[3] if len(args) > 3 else kwargs.get("grid_points", 10_000), - args[4] if len(args) > 4 else kwargs.get("model_data_degrees", False),)) - else: - raise TypeError("Decorator `cache_csmodel` only works with `load_csmodel` and `fit_csmodel`") - - if self._cshash == new_cshash: - logger.info("No change to model parameters. Using preloaded model.") - else: - csmodel = func(self, *args, **kwargs) - self._csmodel, self._cshash = csmodel, new_cshash - return self._csmodel - - return __inner + """Decorator for caching conformational state models""" + + def __inner(self: "Constava", *args, **kwargs): + if func.__name__ == "load_csmodel": + new_cshash = hash( + (args[0] if len(args) > 0 else kwargs.get("pickled_csmodel", None),) + ) + elif func.__name__ == "fit_csmodel": + new_cshash = hash( + ( + args[0] if len(args) > 0 else kwargs.get("model_type", "kde"), + args[1] if len(args) > 1 else kwargs.get("model_data", None), + args[2] if len(args) > 2 else kwargs.get("kde_bandwidth", 0.13), + args[3] if len(args) > 3 else kwargs.get("grid_points", 10_000), + ( + args[4] + if len(args) > 4 + else kwargs.get("model_data_degrees", False) + ), + ) + ) + else: + raise TypeError( + "Decorator `cache_csmodel` only works with `load_csmodel` and `fit_csmodel`" + ) + + if self._cshash == new_cshash: + logger.info("No change to model parameters. Using preloaded model.") + else: + csmodel = func(self, *args, **kwargs) + self._csmodel, self._cshash = csmodel, new_cshash + return self._csmodel + + return __inner class Constava: - """Interface class for all functionalities of Constava. This tool allows the probabilistic description of protein - conformation from a set of density-defined conformational states. Six solution NMR-defined conformational states - are provided by default, but users can define their own probability density functions with the method fit_csmodel(). + """ + Interface class for all functionalities of Constava. This tool allows the + probabilistic description of protein conformation from a set of density-defined + conformational states. Six solution NMR-defined conformational states + are provided by default, but users can define their own probability density + functions with the method fit_csmodel(). Methods: -------- run() - Runs Constava with the current parameters. If the parameters have been provided with the initialisation - of the Constava() object, this is the only method necessary to run any analysis. + Runs Constava with the current parameters. If the parameters have been + provided with the initialization of the Constava() object, this is the + only method necessary to run any analysis. # Methods to adjust parameters of the Constava toolkit. set_param(parameter, value) @@ -62,22 +84,22 @@ class Constava: show_params() -> str Returns the current set of parameters as a string. - # Methods to access sub-functionalities of the Constava toolkit. - initialize_reader(format="auto", in_degrees=False): - Initializes an EnsembleReader for reading input files, with the format specified by 'format' and whether + # Methods to access sub-functionalities of the Constava toolkit. + initialize_reader(file_format="auto", in_degrees=False): + Initializes an EnsembleReader for reading input files, with the format specified by 'file_format' and whether the data is in degrees specified by 'in_degrees'. - initialize_writer(outfile, format="auto", float_precision=4): + initialize_writer(outfile, file_format="auto", float_precision=4, indent_size=0): Initializes a ResultsWriter for writing output results to a file specified by 'outfile', in the format - specified by 'format', and with float precision specified by 'float_precision'. + specified by 'file_format', and with float precision specified by 'float_precision' (and indent_size if needed) fit_csmodel() - Fits a conformational state model to the provided data. Complex method, read its docstrings for details. + Fits a conformational state model to the provided data. Complex method, read its docstring for details. load_csmodel(pickled_csmodel): Loads a conformational state model from a pickled file specified by the 'pickled_csmodel' path. - initialize_calculator(csmodel=None, window=None, window_series=None, bootstrap=None, bootstrap_series=None, - bootstrap_samples=500, bootstrap_seed=None): - Initializes a ConfStateCalculator with the specified conformational state model 'csmodel', subsampling - parameters 'window', 'window_series', 'bootstrap', 'bootstrap_series', and bootstrap parameters - 'bootstrap_samples' and 'bootstrap_seed'. + initialize_calculator(csmodel=None, window=None, window_series=None, bootstrap=None, bootstrap_series=None, + bootstrap_samples=500, bootstrap_seed=None): + Initializes a ConfStateCalculator with the specified conformational state model 'csmodel', sub-sampling + parameters 'window', 'window_series', 'bootstrap', 'bootstrap_series', and bootstrap parameters + 'bootstrap_samples' and 'bootstrap_seed'. Parameters (Defined in ConstavaParameters class): ----------- @@ -92,169 +114,201 @@ class Constava: ``` """ - def __init__(self, parameters: ConstavaParameters = None, **kwargs): - """Initializes the python interface for Constava. Parameters can be + def __init__(self, parameters: ConstavaParameters = None, **kwargs): + """Initializes the python interface for Constava. Parameters can be provided as a ConstavaParameters class. For details see `help(Constava().parameters)` - + Parameters: ----------- parameters : ConstavaParameters ConstavaParameters object containing all parameters (if provided kwargs will be ignored) **kwargs : - To only set individual parameters, those parameters can be + To only set individual parameters, those parameters can be provided as keyword arguments. For all other parameters default values are used. For a full list of available settings and their defaults, check: `help(Constava().parameters)` """ - logger.info("Constava: Initializing python interface...") - if parameters is None: - parameters = ConstavaParameters(**kwargs) - parameters._constava = self - self.parameters = parameters - self.results = None - self._csmodel = None # Preloaded conformational state models - self._cshash = None # Hashed parameters of the models - - def get_param(self, parameter: str): - """Returns the current value of the given parameter""" - return getattr(self.parameters, parameter) - - def set_param(self, parameter: str, value): - """Sets a parameter to a given value - """ - - logger.info(f"Setting `{parameter} = {value}`") - setattr(self.parameters, parameter, value) - logger.debug(f"New parameters: {self.show_params()}") - - def unset_param(self, parameter: str): - """Sets a parameter to None""" - setattr(self.parameters, parameter, None) - - def show_params(self) -> str: - """Returns a string with all currently set parameters""" - return repr(self.parameters) - - def run(self) -> None: - """Calculate conformational state variabilities and conformational - state variabilites with the given parameters.""" - # Reset results - self.results = None - - # Initialize a reader for input file(s) - reader = self.initialize_reader( - format=self.get_param("input_format"), - in_degrees=self.get_param("input_degrees")) - - # Initialize writer for results - writer = self.initialize_writer( - outfile=self.get_param("output_file"), - format=self.get_param("output_format"), - float_precision=self.get_param("precision")) - - # Fit or load a conformational state model - if os.path.isfile(self.get_param("model_load") or ""): - csmodel = self.load_csmodel(pickled_csmodel=self.get_param("model_load")) - else: - csmodel = self.fit_csmodel( - model_type=self.get_param("model_type"), - model_data=self.get_param("model_data"), - kde_bandwidth=self.get_param("kde_bandwidth"), - grid_points=self.get_param("grid_points"), - model_data_degrees=self.get_param("model_data_degrees")) - - # Initialize a calculator (logged inside function) - calculator = self.initialize_calculator( - csmodel=csmodel, - window=self.get_param("window"), - window_series=self.get_param("window_series"), - bootstrap=self.get_param("bootstrap"), - bootstrap_series=self.get_param("bootstrap_series"), - bootstrap_samples=self.get_param("bootstrap_samples"), - bootstrap_seed=self.get_param("seed")) - - # Read input files - input_files = self.get_param("input_files") - logger.info(f"Reading dihedrals from {len(input_files)} files...") - logger.debug("\n\t* ".join(["... input file list:", *input_files])) - ensemble = reader.readFiles(*input_files) - - # Do the inference - logger.info("Starting inference...") - self.results = calculator.calculate(ensemble) - - # Write results - logger.info(f"Writing results to file: {writer.filename}") - writer.write_results(self.results) - - def initialize_reader(self, format: str = "auto", in_degrees: bool = False) -> EnsembleReader: - """Initializes an EnsembleReader. - + logger.info("Constava: Initializing python interface...") + if parameters is None: + parameters = ConstavaParameters(**kwargs) + parameters._constava = self + self.parameters = parameters + self.results = None + self._csmodel = None # Preloaded conformational state models + self._cshash = None # Hashed parameters of the models + + def get_param(self, parameter: str): + """Returns the current value of the given parameter""" + return getattr(self.parameters, parameter) + + def set_param(self, parameter: str, value): + """Sets a parameter to a given value""" + + logger.info(f"Setting `{parameter} = {value}`") + setattr(self.parameters, parameter, value) + logger.debug(f"New parameters: {self.show_params()}") + + def unset_param(self, parameter: str): + """Sets a parameter to None""" + setattr(self.parameters, parameter, None) + + def show_params(self) -> str: + """Returns a string with all currently set parameters""" + return repr(self.parameters) + + def run(self) -> None: + """Calculate conformational state variabilities and conformational + state variabilities with the given parameters.""" + # Reset results + self.results = None + + # Initialize a reader for input file(s) + reader = self.initialize_reader( + file_format=self.get_param("input_format"), + in_degrees=self.get_param("input_degrees"), + ) + + # Initialize writer for results + writer = self.initialize_writer( + outfile=self.get_param("output_file"), + file_format=self.get_param("output_format"), + float_precision=self.get_param("precision"), + indent_size=self.get_param("indent_size"), + ) + + # Fit or load a conformational state model + if os.path.isfile(self.get_param("model_load") or ""): + csmodel = self.load_csmodel(pickled_csmodel=self.get_param("model_load")) + else: + csmodel = self.fit_csmodel( + model_type=self.get_param("model_type"), + model_data=self.get_param("model_data"), + kde_bandwidth=self.get_param("kde_bandwidth"), + grid_points=self.get_param("grid_points"), + model_data_degrees=self.get_param("model_data_degrees"), + ) + + # Initialize a calculator (logged inside function) + calculator = self.initialize_calculator( + csmodel=csmodel, + window=self.get_param("window"), + window_series=self.get_param("window_series"), + bootstrap=self.get_param("bootstrap"), + bootstrap_series=self.get_param("bootstrap_series"), + bootstrap_samples=self.get_param("bootstrap_samples"), + bootstrap_seed=self.get_param("seed"), + ) + + # Read input files + input_files = self.get_param("input_files") + + logger.info(f"Reading dihedrals from {len(input_files)} files...") + logger.debug("\n\t* ".join(["... input file list:", *input_files])) + + ensemble = reader.readFiles(*input_files) + + # Do the inference + logger.info("Starting inference...") + self.results = calculator.calculate(ensemble) + + # Write results + logger.info(f"Writing results to file: {writer.filename}") + + writer.write_results(self.results) + + def initialize_reader( + self, file_format: str = "auto", in_degrees: bool = False + ) -> EnsembleReader: + """Initializes an EnsembleReader. + Parameters: ----------- - format: str + file_format: str File format of the files to be read. {'auto', 'csv', 'xvg'} in_degrees: bool Set `True` if input files are in degrees, - + Returns: -------- reader An EnsembleReader object. """ - logger.info("Initializing reader for input file(s)...") - logger.debug(f"... setting reader parameters: {format=}, {in_degrees=}") - reader = EnsembleReader(filetype_str=format, degrees2radians=in_degrees) - return reader - - def initialize_writer(self, outfile, format: str = "auto", float_precision: int = 4) -> ResultsWriter: - """Initializes a ResultsWriter. - + logger.info("Initializing reader for input file(s)...") + logger.debug(f"... setting reader parameters: {file_format=}, {in_degrees=}") + + reader = EnsembleReader(filetype_str=file_format, degrees2radians=in_degrees) + + return reader + + def initialize_writer( + self, + outfile: str, + file_format: str = "auto", + float_precision: int = 4, + indent_size: int = 0, + ) -> ResultsWriter: + """Initializes a ResultsWriter. + Parameters: ----------- outfile: str The file path to write results to. File extension is used to infer the output format, if not provided explicitly. - format: str + file_format: str Format in which the results should be written out. {'auto', 'csv', 'json'} float_precision: int Sets de number of decimals in the output files. By default, 4 decimal. - + indent_size: int + Sets the spaces used to indent the JSON documents + Returns: -------- writer A ResultsWriter object. """ - if outfile is None: - return None - logger.info("Initializing writer for results...") - logger.debug(f"... setting writer parameters: {outfile=}, {format=}, {float_precision=}") - writer = ResultsWriter(outfile, format=format, float_precision=float_precision) - return writer - - @cache_csmodel - def fit_csmodel(self, model_type: str = "kde", model_data: str = None, - kde_bandwidth: float = .13, grid_points: int = 10_000, - model_data_degrees: bool = False) -> ConfStateModelABC: - """Fits a conformational state model to the provided data. - + if outfile is None: + return None + + logger.info("Initializing writer for results...") + logger.debug( + f"... setting writer parameters: {outfile=}, {file_format=}, {float_precision=} {indent_size=}" + ) + writer = ResultsWriter( + outfile, + file_format=file_format, + float_precision=float_precision, + indent_size=indent_size, + ) + return writer + + @cache_csmodel + def fit_csmodel( + self, + model_type: str = "kde", + model_data: str = None, + kde_bandwidth: float = 0.13, + grid_points: int = 10_000, + model_data_degrees: bool = False, + ) -> ConfStateModelABC: + """Fits a conformational state model to the provided data. + Parameters: ----------- model_type : str The probabilistic model used: {'kde', 'grid'}. (default: 'kde') model_data : str - File in JSON format with the fitting data for the conformational - state models. If not provided, the default data from the + File in JSON format with the fitting data for the conformational + state models. If not provided, the default data from the publication is used. kde_bandwidth : float - This controls the bandwidth of the Gaussian kernel density + This controls the bandwidth of the Gaussian kernel density estimator. (default: 0.13) grid_points : int When `model_type` == 'grid', this controls how many grid points are used to describe the probability density function (default: 10000). model_data_degrees : bool - Set `True` if the data given under `model_data` to is given in + Set `True` if the data given under `model_data` to is given in degrees. (default: False) Returns: @@ -262,22 +316,27 @@ def fit_csmodel(self, model_type: str = "kde", model_data: str = None, csmodel : ConfStateModelABC Probabilistic model describing the conformational states """ - PdfModel = {"kde": ConfStateModelKDE, "grid": ConfStateModelGrid}[model_type] - model_data = (model_data or DEFAULT_TRAINING_DATA_PATH) - logger.info(f"Fitting model to data in: {model_data}") - csmodel = PdfModel.from_fitting( - model_data, - in_degrees=model_data_degrees, - bandwidth=kde_bandwidth, - grid_points=grid_points) - logger.info(f"... model fitted: {csmodel}") - return csmodel - - @cache_csmodel - def load_csmodel(self, pickled_csmodel: str) -> ConfStateModelABC: - """Load a previously fitted conformational state model from a pickled + PdfModel = {"kde": ConfStateModelKDE, "grid": ConfStateModelGrid}[model_type] + model_data = model_data or DEFAULT_TRAINING_DATA_PATH + + logger.info(f"Fitting model to data in: {model_data}") + + csmodel = PdfModel.from_fitting( + model_data, + in_degrees=model_data_degrees, + bandwidth=kde_bandwidth, + grid_points=grid_points, + ) + + logger.info(f"... model fitted: {csmodel}") + + return csmodel + + @cache_csmodel + def load_csmodel(self, pickled_csmodel: str) -> ConfStateModelABC: + """Load a previously fitted conformational state model from a pickled file. - + Parameters: ----------- pickled_csmodel : str @@ -288,36 +347,46 @@ def load_csmodel(self, pickled_csmodel: str) -> ConfStateModelABC: csmodel : ConfStateModelABC Probabilistic model describing the conformational states """ - logger.info(f"Loading conformational state models from file: {pickled_csmodel}") - csmodel = ConfStateModelABC.from_pickle(pickled_csmodel) - logger.info(f"... model loaded: {csmodel}") - return csmodel - def initialize_calculator(self, csmodel: ConfStateModelABC = None, - window: List[int] = None, window_series: List[int] = None, - bootstrap: List[int] = None, bootstrap_series: List[int] = None, - bootstrap_samples: int = 500, bootstrap_seed: int = None) -> ConfStateCalculator: - """Initializes a ConfStateCalculator. + logger.info(f"Loading conformational state models from file: {pickled_csmodel}") + + csmodel = ConfStateModelABC.from_pickle(pickled_csmodel) + + logger.info(f"... model loaded: {csmodel}") + + return csmodel + + def initialize_calculator( + self, + csmodel: ConfStateModelABC = None, + window: List[int] = None, + window_series: List[int] = None, + bootstrap: List[int] = None, + bootstrap_series: List[int] = None, + bootstrap_samples: int = 500, + bootstrap_seed: int = None, + ) -> ConfStateCalculator: + """Initializes a ConfStateCalculator. Parameters: ----------- csmodel : ConfStateModel - A conformational state model (as returned by the fit_csmodel + A conformational state model (as returned by the fit_csmodel method). If None, the standard model from the publication will be used. window : List[int] - Subsampling using a moving reading-frame of size . Multiple + Sub-sampling using a moving reading-frame of size . Multiple values can be given as a list. window_series : List[int] - Subsampling using a moving reading-frame of size . Returns + Sub-sampling using a moving reading-frame of size . Returns the results for every window rather than the average. Multiple values can be given as a list. bootstrap : List[int] - Subsampling using by bootstrapping datapoints. Multiple + Sub-sampling using by bootstrapping datapoints. Multiple values can be given as a list. bootstrap_series : List[int] or int - Subsampling using by bootstrapping datapoints. Returns the - results for every subsample rather than the average. Multiple + Sub-sampling using by bootstrapping datapoints. Returns the + results for every subsample rather than the average. Multiple values can be given as a list. bootstrap_samples : int When bootstrapping, sample times from the input data. @@ -329,27 +398,35 @@ def initialize_calculator(self, csmodel: ConfStateModelABC = None, calculator: ConfStateCalculator A ConfStateCalculator object """ - # Quickly generate a csmodel if not done before - if csmodel is None: - csmodel = self.fit_csmodel() - # Initialize the calculator - logger.info(f"Initializing calculator with {csmodel}...") - calculator = ConfStateCalculator(csmodel) - # Add subsampling methods to calculator - for window_size in (window or []): - new_method = SubsamplingWindow(window_size) - logger.info(f"... adding subsampling method: {new_method.getShortName()}") - calculator.add_method(new_method) - for sample_size in (bootstrap or []): - new_method = SubsamplingBootstrap(sample_size, bootstrap_samples, seed=bootstrap_seed) - logger.info(f"... adding subsampling method: {new_method.getShortName()}") - calculator.add_method(new_method) - for window_size in (window_series or []): - new_method = SubsamplingWindowSeries(window_size) - logger.info(f"... adding subsampling method: {new_method.getShortName()}") - calculator.add_method(new_method) - for sample_size in (bootstrap_series or []): - new_method = SubsamplingBootstrapSeries(sample_size, bootstrap_samples, seed=bootstrap_seed) - logger.info(f"... adding subsampling method: {new_method.getShortName()}") - calculator.add_method(new_method) - return calculator + # Quickly generate a csmodel if not done before + if csmodel is None: + csmodel = self.fit_csmodel() + + # Initialize the calculator + logger.info(f"Initializing calculator with {csmodel}...") + + calculator = ConfStateCalculator(csmodel) + + # Add subsampling methods to calculator + for window_size in window or []: + new_method = SubsamplingWindow(window_size) + logger.info(f"... adding subsampling method: {new_method.getShortName()}") + calculator.add_method(new_method) + for sample_size in bootstrap or []: + new_method = SubsamplingBootstrap( + sample_size, bootstrap_samples, seed=bootstrap_seed + ) + logger.info(f"... adding subsampling method: {new_method.getShortName()}") + calculator.add_method(new_method) + for window_size in window_series or []: + new_method = SubsamplingWindowSeries(window_size) + logger.info(f"... adding subsampling method: {new_method.getShortName()}") + calculator.add_method(new_method) + for sample_size in bootstrap_series or []: + new_method = SubsamplingBootstrapSeries( + sample_size, bootstrap_samples, seed=bootstrap_seed + ) + logger.info(f"... adding subsampling method: {new_method.getShortName()}") + calculator.add_method(new_method) + + return calculator diff --git a/setup.py b/setup.py index 5ecdbf7..bf86496 100644 --- a/setup.py +++ b/setup.py @@ -1,4 +1,8 @@ -from setuptools import setup, find_packages +""" +Python package definition. +""" + +from setuptools import setup, find_namespace_packages with open("README.md", "r", encoding="utf-8") as fh: long_description = fh.read() @@ -8,18 +12,21 @@ setup( name="constava", - version="1.1.2", + version="1.2.0", author="Wim Vranken", author_email="wim.vranken@vub.be", description="This software is used to calculate conformational states probability & conformational state " - "variability from a protein structure ensemble.", - license="OSI Approved :: GNU General Public License v3 (GPLv3)", + "variability from a protein structure ensemble.", + license="GPL-3.0-only", + license_files=["LICENSE", "authors.md"], long_description=long_description, long_description_content_type="text/markdown", - maintainer="Jose Gavalda-Garcia, David Bickel, Adrian Diaz, Wim Vranken", - maintainer_email="jose.gavalda.garcia@vub.be, david.bickel@vub.be, adrian.diaz@vub.be, wim.vranken@vub.be", - url="https://bitbucket.org/bio2byte/constava/", - packages=find_packages(), + maintainer="Adrián Díaz", + maintainer_email="bio2byte@vub.be, adrian.diaz@vub.be", + url="https://github.com/bio2byte/constava/", + packages=find_namespace_packages( + include=["constava*"], + ), include_package_data=True, classifiers=[ "Natural Language :: English", @@ -28,6 +35,8 @@ "Programming Language :: Python :: 3.10", "Programming Language :: Python :: 3.11", "Programming Language :: Python :: 3.12", + "Programming Language :: Python :: 3.13", + "Programming Language :: Python :: 3.14", "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", "Operating System :: OS Independent", "Topic :: Scientific/Engineering :: Bio-Informatics", @@ -35,13 +44,16 @@ "Topic :: Scientific/Engineering :: Physics", "Intended Audience :: Science/Research", "Intended Audience :: Education", - "Development Status :: 5 - Production/Stable" + "Development Status :: 5 - Production/Stable", ], - python_requires=">=3.8", + python_requires=">=3.8,<3.15", install_requires=requirements, entry_points={ "console_scripts": [ "constava = constava.__main__:main", ], }, + package_data={ + "constava": ["constava/internal-data/*"], + }, )