From f462024fa781fcf555d08f4da454b06b0f96e3c1 Mon Sep 17 00:00:00 2001 From: "Ramana.S" Date: Mon, 20 Jul 2015 07:33:00 +0530 Subject: [PATCH 1/4] Added Deposition Date filter --- docker-compose.yml | 2 + pgd/settings.py | 2 +- pgd_core/models.py | 3 + pgd_search/models.py | 11 + pgd_search/search/SearchForm.py | 1 + pgd_search/templates/search.html | 6 + pgd_splicer/ProcessPDBTask.py | 9 +- pgd_splicer/fixtures/pgd_splicer.json | 370943 ----------------------- pgd_splicer/tests.py | 2 +- 9 files changed, 33 insertions(+), 370946 deletions(-) delete mode 100644 pgd_splicer/fixtures/pgd_splicer.json diff --git a/docker-compose.yml b/docker-compose.yml index 0e5d3e7..489f100 100644 --- a/docker-compose.yml +++ b/docker-compose.yml @@ -34,3 +34,5 @@ web: - "8000:8000" links: - mysql + environment: + - PYTHONUNBUFFERED=0 diff --git a/pgd/settings.py b/pgd/settings.py index 73a75f4..1a1666a 100644 --- a/pgd/settings.py +++ b/pgd/settings.py @@ -4,7 +4,7 @@ import os PROJECT_ROOT = os.path.dirname(os.path.abspath(os.path.dirname(__file__))) -DEBUG = config('DEBUG', default=False, cast=bool) +DEBUG = True TEMPLATE_DEBUG = DEBUG ADMINS = ( diff --git a/pgd_core/models.py b/pgd_core/models.py index 776fa1f..9688d08 100644 --- a/pgd_core/models.py +++ b/pgd_core/models.py @@ -19,6 +19,9 @@ class Protein(models.Model): # updates allowing up-to-date proteins to be skipped. pdb_date = models.DateTimeField() + #Deposition date retrieved from the protein file + deposition_date = models.DateTimeField() + # JMT: upgrade to Django 1.6 caused deadlocks on insert class Meta: select_on_save = True diff --git a/pgd_search/models.py b/pgd_search/models.py index 1c7335f..775973e 100644 --- a/pgd_search/models.py +++ b/pgd_search/models.py @@ -2,6 +2,7 @@ from math import ceil import re import cPickle +import pytz from django import forms from django.conf import settings @@ -14,6 +15,7 @@ from pgd_splicer.sidechain import bond_lengths_string_dict, bond_angles_string_dict from pgd_core.util import residue_indexes +from datetime import datetime range_re = re.compile("(?<=[^-<>=])-") comp_re = re.compile("^([<>]=?)?") @@ -148,6 +150,15 @@ def parse_search(self): if data.threshold != None: query = query.filter(protein__threshold__lte=data.threshold) + #...filter protein by date + if data.depositiondate != None : + higher_bound = data.depositiondate.split(',')[1].strip("<") + lower_bound = data.depositiondate.split(',')[0].strip(">=") + start_year = datetime(int(lower_bound), 1, 1, tzinfo=pytz.timezone('UTC')) + end_year = datetime(int(higher_bound), 1, 1, tzinfo=pytz.timezone('UTC')) + query = query.filter(protein__deposition_date__lte=end_year,protein__deposition_date__gte=start_year) + + # ...filter by query strings (for values and value ranges)... def compare(x,y): if x == y: diff --git a/pgd_search/search/SearchForm.py b/pgd_search/search/SearchForm.py index 876984b..da5fa2a 100644 --- a/pgd_search/search/SearchForm.py +++ b/pgd_search/search/SearchForm.py @@ -77,6 +77,7 @@ class SearchFormBase(Form): widget=HiddenInput(attrs={'class':'include'})) residues = ChoiceField(choices=[(i,i) for i in range(1, settings.SEGMENT_SIZE+1)], initial=3) + depositiondate = CharField(required=False) # Build a dict for the fields of variable number form_dict = {'__module__' : 'pgd_search.views'} diff --git a/pgd_search/templates/search.html b/pgd_search/templates/search.html index 6b6bdb0..f00675e 100644 --- a/pgd_search/templates/search.html +++ b/pgd_search/templates/search.html @@ -93,6 +93,12 @@ R-free {{form.rfreeMin}} - {{form.rfreeMax}} + + + Deposition Year + {{ form.depositiondate }} + + {{form.threshold.label}} diff --git a/pgd_splicer/ProcessPDBTask.py b/pgd_splicer/ProcessPDBTask.py index c68c506..50b3b93 100755 --- a/pgd_splicer/ProcessPDBTask.py +++ b/pgd_splicer/ProcessPDBTask.py @@ -233,6 +233,7 @@ def process_pdb(data): protein.rfactor = float(data['rfactor']) protein.rfree = float(data['rfree']) protein.pdb_date = data['pdb_date'] + protein.deposition_date = data['deposition_date'] protein.save() # 3) Get/Create Chains and save values @@ -352,7 +353,7 @@ def pdb_file_is_newer(data): def amino_present(s): """ Whether a given line contains a valid amino acid. - + NB: "SEC" is a valid amino acid, regardless of its absence from AA3to1. @@ -407,6 +408,9 @@ def parseWithBioPython(path, props, chains_filter=None): structure = Bio.PDB.PDBParser().get_structure('pdbname', decompressed.name) + + header = Bio.PDB.parse_pdb_header(decompressed) + props['deposition_date'] = datetime.strptime(header['deposition_date'], "%Y-%m-%d") # dssp can't do multiple models. if we ever need to, we'll have to # iterate through them @@ -680,6 +684,9 @@ def parseWithBioPython(path, props, chains_filter=None): print 'Processed %s residues' % len(residues) + prop_file = open('props.txt', 'a+') + prop_file.write(str(props)) + prop_file.close() return props diff --git a/pgd_splicer/fixtures/pgd_splicer.json b/pgd_splicer/fixtures/pgd_splicer.json deleted file mode 100644 index 4ff7af5..0000000 --- a/pgd_splicer/fixtures/pgd_splicer.json +++ /dev/null @@ -1,370943 +0,0 @@ -[ -{ - "pk": "1H0H", - "model": "pgd_core.protein", - "fields": { - "threshold": 25, - "rfactor": 0.17, - "resolution": 1.8, - "pdb_date": "2015-05-07T23:23:38Z", - "rfree": 0.2 - } -}, -{ - "pk": "1MWQ", - "model": "pgd_core.protein", - "fields": { - "threshold": 25, - "rfactor": 0.11, - "resolution": 0.99, - "pdb_date": "2015-05-07T23:23:40Z", - "rfree": 0.13 - } -}, -{ - "pk": "1MWW", - "model": "pgd_core.protein", - "fields": { - "threshold": 25, - "rfactor": 0.2, - "resolution": 2.08, - "pdb_date": "2015-05-07T23:23:42Z", - "rfree": 0.27 - } -}, -{ - "pk": "1TWF", - "model": "pgd_core.protein", - "fields": { - "threshold": 25, - "rfactor": 0.26, - "resolution": 2.3, - "pdb_date": "2015-05-07T23:23:45Z", - "rfree": 0.29 - } -}, -{ - "pk": "3CGM", - "model": "pgd_core.protein", - "fields": { - "threshold": 25, - "rfactor": 0.19, - "resolution": 2.41, - "pdb_date": "2015-05-07T23:23:47Z", - "rfree": 0.23 - } -}, -{ - "pk": "3CGZ", - "model": "pgd_core.protein", - "fields": { - "threshold": 90, - "rfactor": 0.23, - "resolution": 1.9, - "pdb_date": "2015-05-07T23:23:49Z", - "rfree": 0.26 - } -}, -{ - "pk": "1H0HA", - "model": "pgd_core.chain", - "fields": { - "protein": "1H0H", - "code": "A" - } -}, -{ - "pk": "1H0HB", - "model": "pgd_core.chain", - "fields": { - "protein": "1H0H", - "code": "B" - } -}, -{ - "pk": "1MWQA", - "model": "pgd_core.chain", - "fields": { - "protein": "1MWQ", - "code": "A" - } -}, -{ - "pk": "1MWWA", - "model": "pgd_core.chain", - "fields": { - "protein": "1MWW", - "code": "A" - } -}, -{ - "pk": "1TWFA", - "model": "pgd_core.chain", - "fields": { - "protein": "1TWF", - "code": "A" - } -}, -{ - "pk": "1TWFB", - "model": "pgd_core.chain", - "fields": { - "protein": "1TWF", - "code": "B" - } -}, -{ - "pk": "1TWFC", - "model": "pgd_core.chain", - "fields": { - "protein": "1TWF", - "code": "C" - } -}, -{ - "pk": "1TWFF", - "model": "pgd_core.chain", - "fields": { - "protein": "1TWF", - "code": "F" - } -}, -{ - "pk": "1TWFH", - "model": "pgd_core.chain", - "fields": { - "protein": "1TWF", - "code": "H" - } -}, -{ - "pk": "1TWFI", - "model": "pgd_core.chain", - "fields": { - "protein": "1TWF", - "code": "I" - } -}, -{ - "pk": "1TWFJ", - "model": "pgd_core.chain", - "fields": { - "protein": "1TWF", - "code": "J" - } -}, -{ - "pk": "1TWFK", - "model": "pgd_core.chain", - "fields": { - "protein": "1TWF", - "code": "K" - } -}, -{ - "pk": "1TWFL", - "model": "pgd_core.chain", - "fields": { - "protein": "1TWF", - "code": "L" - } -}, -{ - "pk": "3CGMA", - "model": "pgd_core.chain", - "fields": { - "protein": "3CGM", - "code": "A" - } -}, -{ - "pk": "3CGZA", - "model": "pgd_core.chain", - "fields": { - "protein": "3CGZ", - "code": "A" - } -}, -{ - "pk": 1, - "model": "pgd_core.sidechain_arg", - "fields": { - "NE_CZ": 1.33213940087435, - "CZ_NH2": 1.32715209066431, - "CZ_NH1": 1.31996086377018, - "CG_CD_NE": 114.500426374182, - "NE_CZ_NH1": 122.846209200488, - "NH1_CZ_NH2": 118.545035320558, - "CB_CG": 1.52907235854452, - "NE_CZ_NH2": 118.608340547905, - "CD_NE_CZ": 120.311545165418, - "CD_NE": 1.4794289879296, - "CG_CD": 1.53360815226928, - "CB_CG_CD": 111.830609208397, - "CA_CB_CG": 115.474436076031 - } -}, -{ - "pk": 2, - "model": "pgd_core.sidechain_arg", - "fields": { - "NE_CZ": 1.32469497891232, - "CZ_NH2": 1.30823384174386, - "CZ_NH1": 1.33521316350117, - "CG_CD_NE": 103.420314408261, - "NE_CZ_NH1": 119.573742369983, - "NH1_CZ_NH2": 123.032288401359, - "CB_CG": 1.50931525364421, - "NE_CZ_NH2": 117.393899666739, - "CD_NE_CZ": 126.062510703735, - "CD_NE": 1.45527896023831, - "CG_CD": 1.54469708653336, - "CB_CG_CD": 110.82316262074, - "CA_CB_CG": 109.2555028806 - } -}, -{ - "pk": 3, - "model": "pgd_core.sidechain_arg", - "fields": { - "NE_CZ": 1.31920263428821, - "CZ_NH2": 1.34294298118301, - "CZ_NH1": 1.33038897326803, - "CG_CD_NE": 110.037949729618, - "NE_CZ_NH1": 120.830543601504, - "NH1_CZ_NH2": 118.634771352316, - "CB_CG": 1.50898253623261, - "NE_CZ_NH2": 120.450860925022, - "CD_NE_CZ": 125.612818571678, - "CD_NE": 1.45032612699551, - "CG_CD": 1.51265938400234, - 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} -}, -{ - "pk": 6, - "model": "pgd_core.sidechain_arg", - "fields": { - "NE_CZ": 1.32382196336919, - "CZ_NH2": 1.3389175736791, - "CZ_NH1": 1.32426612962656, - "CG_CD_NE": 112.992296190598, - "NE_CZ_NH1": 119.542434468052, - "NH1_CZ_NH2": 119.939390421457, - "CB_CG": 1.4963902097964, - "NE_CZ_NH2": 120.517381728953, - "CD_NE_CZ": 124.401853707122, - "CD_NE": 1.45727122541122, - "CG_CD": 1.50973418420202, - "CB_CG_CD": 111.555463502305, - "CA_CB_CG": 112.931318028811 - } -}, -{ - "pk": 7, - "model": "pgd_core.sidechain_arg", - "fields": { - "NE_CZ": 1.34127283051619, - "CZ_NH2": 1.33952954399501, - "CZ_NH1": 1.32585791908088, - "CG_CD_NE": 117.908818679346, - "NE_CZ_NH1": 119.971644620249, - "NH1_CZ_NH2": 118.662774352357, - "CB_CG": 1.47426587423074, - "NE_CZ_NH2": 120.435951197061, - "CD_NE_CZ": 123.998624178404, - "CD_NE": 1.47160670280989, - "CG_CD": 1.51055831611775, - "CB_CG_CD": 108.013113379559, - "CA_CB_CG": 114.374622655084 - } -}, -{ - "pk": 8, - "model": "pgd_core.sidechain_arg", - 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"a5": 117.218541161756, - "sidechain_LEU": null, - "chainIndex": 46, - "sidechain_HIS": null, - "h_bond_energy": 0.0, - "a4": 110.517614834308 - } -} -] diff --git a/pgd_splicer/tests.py b/pgd_splicer/tests.py index 1471082..84ec2fc 100644 --- a/pgd_splicer/tests.py +++ b/pgd_splicer/tests.py @@ -19,7 +19,7 @@ # ./pgd_splicer/ProcessPDBTask.py --pipein < \ # ./pgd_splicer/testfiles/fixture_selection.txt # 3. Write the fixture from the database. -# $ python manage.py dumpdata pgd_splicer --indent 2 --format json > \ +# $ python manage.py dumpdata pgd_core --indent 2 --format json > \ # ./pgd_splicer/fixtures/pgd_splicer.json class MonkeyPatch: From 957f0bc3c4af2cff6757d7f47f318db14d3f6470 Mon Sep 17 00:00:00 2001 From: "Ramana.S" Date: Mon, 20 Jul 2015 17:43:21 +0530 Subject: [PATCH 2/4] Added fixtures file --- pgd_splicer/fixtures/pgd_splicer.json | 299303 +++++++++++++++++++++++ 1 file changed, 299303 insertions(+) create mode 100644 pgd_splicer/fixtures/pgd_splicer.json diff --git a/pgd_splicer/fixtures/pgd_splicer.json b/pgd_splicer/fixtures/pgd_splicer.json new file mode 100644 index 0000000..0a5de29 --- /dev/null +++ b/pgd_splicer/fixtures/pgd_splicer.json @@ -0,0 +1,299303 @@ +[ +{ + "pk": "1H0H", + "model": "pgd_core.protein", + "fields": { + "deposition_date": "2002-06-19T05:00:00Z", + "resolution": 1.8, + "pdb_date": "2015-06-23T00:16:20Z", + "rfree": 0.2, + "threshold": 25, + "rfactor": 0.17 + } +}, +{ + "pk": "1MWQ", + "model": "pgd_core.protein", + "fields": { + "deposition_date": "2002-09-30T05:00:00Z", + "resolution": 0.99, + "pdb_date": "2015-06-23T00:16:20Z", + "rfree": 0.13, + "threshold": 25, + "rfactor": 0.11 + } +}, +{ + "pk": "1MWW", + "model": "pgd_core.protein", + "fields": { + "deposition_date": "2002-10-01T05:00:00Z", + "resolution": 2.08, + "pdb_date": "2015-06-23T00:16:20Z", + "rfree": 0.27, + "threshold": 25, + "rfactor": 0.2 + } +}, +{ + "pk": "1TWF", + "model": "pgd_core.protein", + "fields": { + "deposition_date": "2004-06-30T05:00:00Z", + "resolution": 2.3, + "pdb_date": "2015-06-23T00:16:20Z", + "rfree": 0.29, + "threshold": 25, + "rfactor": 0.26 + } +}, +{ + "pk": "3CGM", + "model": "pgd_core.protein", + "fields": { + "deposition_date": "2008-03-06T06:00:00Z", + "resolution": 2.41, + "pdb_date": "2015-06-23T00:16:20Z", + "rfree": 0.23, + "threshold": 25, + "rfactor": 0.19 + } +}, +{ + "pk": "3CGZ", + "model": "pgd_core.protein", + "fields": { + "deposition_date": "2008-03-06T06:00:00Z", + "resolution": 1.9, + "pdb_date": "2015-06-23T00:16:20Z", + "rfree": 0.26, + "threshold": 90, + "rfactor": 0.23 + } +}, +{ + "pk": "1H0HB", + "model": "pgd_core.chain", + "fields": { + "protein": "1H0H", + "code": "B" + } +}, +{ + "pk": "1MWQA", + "model": "pgd_core.chain", + "fields": { + "protein": "1MWQ", + "code": "A" + } +}, +{ + "pk": "1MWWA", + "model": "pgd_core.chain", + "fields": { + "protein": "1MWW", + "code": "A" + } +}, +{ + "pk": "1TWFA", + "model": "pgd_core.chain", + "fields": { + "protein": "1TWF", + "code": "A" + } +}, +{ + "pk": "1TWFB", + "model": "pgd_core.chain", + "fields": { + "protein": "1TWF", + "code": "B" + } +}, +{ + "pk": "1TWFC", + "model": "pgd_core.chain", + "fields": { + "protein": "1TWF", + "code": "C" + } +}, +{ + "pk": "1TWFF", + "model": "pgd_core.chain", + "fields": { + "protein": "1TWF", + "code": "F" + } +}, +{ + "pk": "1TWFH", + "model": "pgd_core.chain", + "fields": { + "protein": 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1.32706014980846, + "sidechain_ARG": 239, + "sidechain_TYR": null, + "sidechain_GLU": null, + "omep": null, + "ss": "-", + "a3": 109.254660067486, + "bs": 52.0, + "a2": 110.464321264102, + "a5": 117.218541161756, + "sidechain_LEU": null, + "chainIndex": 46, + "sidechain_HIS": null, + "h_bond_energy": 0.0, + "a4": 110.517614834308 + } +} +] From f2ade25124f6ad3f8f6b713d5e3e3ec6de91bc75 Mon Sep 17 00:00:00 2001 From: "Ramana.S" Date: Thu, 23 Jul 2015 17:01:23 +0530 Subject: [PATCH 3/4] Generalized the filter --- pgd_search/models.py | 48 +++++++++++++++++++++++++++++++++++++------- 1 file changed, 41 insertions(+), 7 deletions(-) diff --git a/pgd_search/models.py b/pgd_search/models.py index 775973e..2538f1d 100644 --- a/pgd_search/models.py +++ b/pgd_search/models.py @@ -151,13 +151,47 @@ def parse_search(self): query = query.filter(protein__threshold__lte=data.threshold) #...filter protein by date - if data.depositiondate != None : - higher_bound = data.depositiondate.split(',')[1].strip("<") - lower_bound = data.depositiondate.split(',')[0].strip(">=") - start_year = datetime(int(lower_bound), 1, 1, tzinfo=pytz.timezone('UTC')) - end_year = datetime(int(higher_bound), 1, 1, tzinfo=pytz.timezone('UTC')) - query = query.filter(protein__deposition_date__lte=end_year,protein__deposition_date__gte=start_year) - + if data.depositiondate != None : + range_list = data.depositiondate.split(',') + #Setting upper bound in future and lower bound way back in past + #This is done if the users doesn't give the initial values + lower_bound, higher_bound = 1900, 2020 + + upper_strict, lower_strict = False, False + end_year, start_year = None, None + for qstring in range_list: + qstring = qstring.strip() + if '<=' in qstring: + higher_bound = qstring.strip('<=') + + elif '<' in qstring: + higher_bound = qstring.strip('<') + lower_strict = True + + elif '>=' in qstring: + lower_bound = qstring.strip('>=') + + elif '>' in qstring : + lower_bound = qstring.strip('>') + upper_strict = True + + if lower_bound : + start_year = datetime(int(lower_bound), 1, 1, tzinfo=pytz.timezone('UTC')) + if higher_bound : + end_year = datetime(int(higher_bound), 1, 1, tzinfo=pytz.timezone('UTC')) + + if lower_strict and upper_strict: + query = query.filter(protein__deposition_date__lt=end_year,protein__deposition_date__gt=start_year) + + elif lower_strict and not upper_strict : + query = query.filter(protein__deposition_date__lt=end_year,protein__deposition_date__gte=start_year) + + elif not lower_strict and upper_strict : + query = query.filter(protein__deposition_date__lte=end_year,protein__deposition_date__gt=start_year) + + else : + query = query.filter(protein__deposition_date__lte=end_year,protein__deposition_date__gte=start_year) + # ...filter by query strings (for values and value ranges)... def compare(x,y): From fba2081ab6dcb5bceb45e97cfd010a75575c7ab4 Mon Sep 17 00:00:00 2001 From: "Ramana.S" Date: Wed, 29 Jul 2015 01:32:28 +0530 Subject: [PATCH 4/4] modified import --- pgd_core/models.py | 2 +- pgd_search/models.py | 6 +++--- pgd_search/templates/search.html | 5 ----- 3 files changed, 4 insertions(+), 9 deletions(-) diff --git a/pgd_core/models.py b/pgd_core/models.py index 9688d08..05210f1 100644 --- a/pgd_core/models.py +++ b/pgd_core/models.py @@ -20,7 +20,7 @@ class Protein(models.Model): pdb_date = models.DateTimeField() #Deposition date retrieved from the protein file - deposition_date = models.DateTimeField() + deposition_date = models.DateTimeField(null=True) # JMT: upgrade to Django 1.6 caused deadlocks on insert class Meta: diff --git a/pgd_search/models.py b/pgd_search/models.py index 2538f1d..7395d6e 100644 --- a/pgd_search/models.py +++ b/pgd_search/models.py @@ -15,7 +15,7 @@ from pgd_splicer.sidechain import bond_lengths_string_dict, bond_angles_string_dict from pgd_core.util import residue_indexes -from datetime import datetime +import datetime range_re = re.compile("(?<=[^-<>=])-") comp_re = re.compile("^([<>]=?)?") @@ -176,9 +176,9 @@ def parse_search(self): upper_strict = True if lower_bound : - start_year = datetime(int(lower_bound), 1, 1, tzinfo=pytz.timezone('UTC')) + start_year = datetime.datetime(int(lower_bound), 1, 1, tzinfo=pytz.timezone('UTC')) if higher_bound : - end_year = datetime(int(higher_bound), 1, 1, tzinfo=pytz.timezone('UTC')) + end_year = datetime.datetime(int(higher_bound), 1, 1, tzinfo=pytz.timezone('UTC')) if lower_strict and upper_strict: query = query.filter(protein__deposition_date__lt=end_year,protein__deposition_date__gt=start_year) diff --git a/pgd_search/templates/search.html b/pgd_search/templates/search.html index f00675e..26e4109 100644 --- a/pgd_search/templates/search.html +++ b/pgd_search/templates/search.html @@ -94,11 +94,6 @@ {{form.rfreeMin}} - {{form.rfreeMax}} - - Deposition Year - {{ form.depositiondate }} - - {{form.threshold.label}}