diff --git a/prody/tests/datafiles/3o21_disu.npy b/prody/tests/datafiles/3o21_disu.npy new file mode 100644 index 000000000..3f132d62e Binary files /dev/null and b/prody/tests/datafiles/3o21_disu.npy differ diff --git a/prody/tests/datafiles/__init__.py b/prody/tests/datafiles/__init__.py index 54f7c00de..8de8f0955 100644 --- a/prody/tests/datafiles/__init__.py +++ b/prody/tests/datafiles/__init__.py @@ -358,7 +358,10 @@ }, '2k39_disu': { 'file': '2k39_disu.npy' - }, + }, + '3o21_disu': { + 'file': '3o21_disu.npy' + }, '2k39_all': { 'file': '2k39_all.npy' }, diff --git a/prody/tests/proteins/test_insty.py b/prody/tests/proteins/test_insty.py index 594041d7d..edb164045 100644 --- a/prody/tests/proteins/test_insty.py +++ b/prody/tests/proteins/test_insty.py @@ -1,7 +1,6 @@ """This module contains unit tests for :mod:`~prody.proteins.interactions`.""" import numpy as np -from numpy import arange from prody import * from prody.tests import unittest from prody.tests.datafiles import * @@ -20,7 +19,7 @@ def setUp(self): """Generating new data to compare it with the existing one""" if prody.PY3K: - self.ATOMS = parseDatafile('2k39_insty') + self.ATOMS = parseDatafile('2k39_insty') # no disulfides self.ALL_INTERACTIONS = parseDatafile('2k39_all') self.ALL_INTERACTIONS2 = parseDatafile('2k39_all2') self.HBS_INTERACTIONS = parseDatafile('2k39_hbs') @@ -31,44 +30,40 @@ def setUp(self): self.HPH_INTERACTIONS = parseDatafile('2k39_hph') self.HPH_INTERACTIONS2 = parseDatafile('2k39_hph2') self.DISU_INTERACTIONS = parseDatafile('2k39_disu') - - self.INTERACTIONS_ALL = InteractionsTrajectory() - self.data_all = self.INTERACTIONS_ALL.calcProteinInteractionsTrajectory(self.ATOMS) - np.save('test_2k39_all.npy', self.data_all, allow_pickle=True) - self.data_hbs = calcHydrogenBondsTrajectory(self.ATOMS) - np.save('test_2k39_hbs.npy', np.array(self.data_hbs, dtype=object), allow_pickle=True) + self.ATOMS_3O21 = parseDatafile('3o21') # has disulfides & not traj + self.DISU_INTERACTIONS_3O21 = parseDatafile('3o21_disu') - self.data_sbs = calcSaltBridgesTrajectory(self.ATOMS) - np.save('test_2k39_sbs.npy', np.array(self.data_sbs, dtype=object), allow_pickle=True) + def testAllInteractionsCalc(self): + """Test for calculating all types of interactions.""" - self.data_rib = calcRepulsiveIonicBondingTrajectory(self.ATOMS) - np.save('test_2k39_rib.npy', np.array(self.data_rib, dtype=object), allow_pickle=True) - - self.data_PiStack = calcPiStackingTrajectory(self.ATOMS) - np.save('test_2k39_PiStack.npy', np.array(self.data_PiStack, dtype=object), allow_pickle=True) - - self.data_PiCat = calcPiCationTrajectory(self.ATOMS) - np.save('test_2k39_PiCat.npy', np.array(self.data_PiCat, dtype=object), allow_pickle=True) - - self.data_hph = calcHydrophobicTrajectory(self.ATOMS) - np.save('test_2k39_hph.npy', np.array(self.data_hph, dtype=object), allow_pickle=True) + if prody.PY3K: + self.INTERACTIONS_ALL = InteractionsTrajectory() + self.data_all = self.INTERACTIONS_ALL.calcProteinInteractionsTrajectory(self.ATOMS) - self.data_disu = calcDisulfideBondsTrajectory(self.ATOMS) - np.save('test_2k39_disu.npy', np.array(self.data_disu, dtype=object), allow_pickle=True) + try: + assert_equal(self.data_all, self.ALL_INTERACTIONS2, + 'failed to get correct interactions without hpb.so from calculation') + except AssertionError: + assert_equal(self.data_all, self.ALL_INTERACTIONS, + 'failed to get correct interactions with hpb.so from calculation') + + def testAllInteractionsSave(self): + """Test for saving and loading all types of interactions.""" + if prody.PY3K: + self.INTERACTIONS_ALL = InteractionsTrajectory() + self.data_all = self.INTERACTIONS_ALL.calcProteinInteractionsTrajectory(self.ATOMS) - def testAllInteractions(self): - """Test for all types of interactions.""" + np.save('test_2k39_all.npy', np.array(self.data_all, dtype=object), allow_pickle=True) - if prody.PY3K: data_test = np.load('test_2k39_all.npy', allow_pickle=True) try: assert_equal(data_test, self.ALL_INTERACTIONS2, - 'failed to get correct interactions without hpb.so') - except: + 'failed to get correct interactions without hpb.so from saving and loading') + except AssertionError: assert_equal(data_test, self.ALL_INTERACTIONS, - 'failed to get correct interactions with hpb.so') + 'failed to get correct interactions with hpb.so from saving and loading') def testHydrogenBonds(self): """Test for hydrogen bonds. @@ -76,40 +71,54 @@ def testHydrogenBonds(self): order can be also different in the interactions""" if prody.PY3K: - data_test = np.load('test_2k39_hbs.npy', allow_pickle=True) + data_test = calcHydrogenBondsTrajectory(self.ATOMS) assert_equal(sorted([i[-1][-1] for i in data_test]), sorted([i[-1][-1] for i in self.HBS_INTERACTIONS]), 'failed to get correct hydrogen bonds') - def testSaltBridges(self): - """Test for salt bridges.""" + def testSaltBridgesCalc(self): + """Test for salt bridges without saving and loading.""" + + if prody.PY3K: + self.data_sbs = calcSaltBridgesTrajectory(self.ATOMS) + assert_equal(sorted([i[-1][-1] for i in self.data_sbs]), sorted([i[-1][-1] for i in self.SBS_INTERACTIONS]), + 'failed to get correct salt bridges') + + + def testSaltBridgesSave(self): + """Test for salt bridges with saving and loading (one type with results).""" if prody.PY3K: + self.data_sbs = calcSaltBridgesTrajectory(self.ATOMS) + + np.save('test_2k39_sbs.npy', np.array(self.data_sbs, dtype=object), allow_pickle=True) + data_test = np.load('test_2k39_sbs.npy', allow_pickle=True) - assert_equal(sorted([i[-1][-1] for i in data_test]), sorted([i[-1][-1] for i in self.SBS_INTERACTIONS]), - 'failed to get correct salt bridges') + assert_equal(sorted([i[-1][-1] for i in data_test if len(i) > 0]), sorted([i[-1][-1] for i in self.SBS_INTERACTIONS if len(i) > 0]), + 'failed to get correct salt bridges from saving and loading') + def testRepulsiveIonicBonding(self): """Test for repulsive ionic bonding.""" if prody.PY3K: - data_test = np.load('test_2k39_rib.npy', allow_pickle=True) - assert_equal(sorted([i[-1][-1] for i in data_test if i]), sorted([i[-1][-1] for i in self.RIB_INTERACTIONS if i]), + data_test = calcRepulsiveIonicBondingTrajectory(self.ATOMS) + assert_equal(sorted([i[-1][-1] for i in data_test if len(i) > 0]), sorted([i[-1][-1] for i in self.RIB_INTERACTIONS if len(i) > 0]), 'failed to get correct repulsive ionic bonding') def testPiStacking(self): """Test for pi-stacking interactions.""" if prody.PY3K: - data_test = np.load('test_2k39_PiStack.npy', allow_pickle=True) - assert_equal(sorted([i[-1][-1] for i in data_test if i]), sorted([i[-1][-1] for i in self.PISTACK_INTERACTIONS if i]), + data_test = calcPiStackingTrajectory(self.ATOMS) + assert_equal(sorted([i[-1][-1] for i in data_test if len(i) > 0]), sorted([i[-1][-1] for i in self.PISTACK_INTERACTIONS if len(i) > 0]), 'failed to get correct pi-stacking interactions') def testPiCation(self): """Test for pi-stacking interactions.""" if prody.PY3K: - data_test = np.load('test_2k39_PiCat.npy', allow_pickle=True) - assert_equal(sorted([i[-1][-1] for i in data_test if i]), sorted([i[-1][-1] for i in self.PICAT_INTERACTIONS if i]), + data_test = calcPiCationTrajectory(self.ATOMS) + assert_equal(sorted([i[-1][-1] for i in data_test if len(i) > 0]), sorted([i[-1][-1] for i in self.PICAT_INTERACTIONS if len(i) > 0]), 'failed to get correct pi-cation interactions') @@ -117,23 +126,55 @@ def testHydrophobicInteractions(self): """Test for hydrophobic interactions.""" if prody.PY3K: - data_test = np.load('test_2k39_hph.npy', allow_pickle=True) + data_test = calcHydrophobicTrajectory(self.ATOMS) try: assert_equal(sorted([i[-1][-1] for i in data_test]), sorted([i[-1][-1] for i in self.HPH_INTERACTIONS2]), 'failed to get correct hydrophobic interactions without hpb.so') - except: + except AssertionError: assert_equal(sorted([i[-1][-1] for i in data_test]), sorted([i[-1][-1] for i in self.HPH_INTERACTIONS]), 'failed to get correct hydrophobic interactions with hpb.so') - def testDisulfideBonds(self): - """Test for disulfide bonds interactions.""" + def testDisulfideBondsCalcNone(self): + """Test for disulfide bonds interactions without saving and loading.""" + if prody.PY3K: + data_test = calcDisulfideBondsTrajectory(self.ATOMS) + assert_equal(sorted([i[-1][-1] for i in data_test if len(i) > 0]), + sorted([i[-1][-1] for i in self.DISU_INTERACTIONS if len(i) > 0]), + 'failed to get correct disulfide bonds from 2k39 (None) from calculation') + + def testDisulfideBondsSaveNone(self): + """Test for disulfide bonds interactions with saving and loading (one type of interactions with 0).""" + if prody.PY3K: + data_test = calcDisulfideBondsTrajectory(self.ATOMS) + np.save('test_2k39_disu.npy', np.array(data_test, dtype=object), + allow_pickle=True) + + data_test = np.load('test_2k39_disu.npy', allow_pickle=True) + assert_equal(sorted([i[-1][-1] for i in data_test if len(i) > 0]), + sorted([i[-1][-1] for i in self.DISU_INTERACTIONS if len(i) > 0]), + 'failed to get correct disulfide bonds from 2k39 (None) from saving and loading') + + def testDisulfideBondsCalcSomeNotTraj(self): + """Test for disulfide bonds interactions without saving and loading.""" + if prody.PY3K: + data_test = calcDisulfideBonds(self.ATOMS_3O21) + assert_equal(sorted([i[-1] for i in data_test if len(i) > 0]), + sorted([i[-1] for i in self.DISU_INTERACTIONS_3O21 if len(i) > 0]), + 'failed to get correct disulfide bonds from 3o21 from calculation') + + def testDisulfideBondsSaveSomeNotTraj(self): + """Test for disulfide bonds interactions with saving and loading (one type of interactions with 0).""" + if prody.PY3K: + data_test = calcDisulfideBonds(self.ATOMS_3O21) + np.save('test_3o21_disu.npy', np.array(data_test, dtype=object), + allow_pickle=True) + + data_test = np.load('test_3o21_disu.npy', allow_pickle=True) + assert_equal(sorted([i[-1] for i in data_test if len(i) > 0]), + sorted([i[-1] for i in self.DISU_INTERACTIONS_3O21 if len(i) > 0]), + 'failed to get correct disulfide bonds from 3o21 from saving and loading') - if prody.PY3K: - data_test = np.load('test_2k39_disu.npy', allow_pickle=True) - assert_equal(sorted([i[-1][-1] for i in data_test if i]), sorted([i[-1][-1] for i in self.DISU_INTERACTIONS if i]), - 'failed to get correct disulfide bonds') - def testImportHpb(self): try: @@ -155,7 +196,5 @@ def testImportHpb(self): def tearDownClass(cls): if prody.PY3K: import os - for filename in ['test_2k39_all.npy', 'test_2k39_hbs.npy', 'test_2k39_sbs.npy', - 'test_2k39_rib.npy', 'test_2k39_PiStack.npy', 'test_2k39_PiCat.npy', - 'test_2k39_hph.npy', 'test_2k39_disu.npy']: + for filename in ['test_2k39_all.npy', 'test_2k39_sbs.npy', 'test_2k39_disu.npy']: os.remove(filename) diff --git a/prody/utilities/misctools.py b/prody/utilities/misctools.py index 5dd0c92fc..63a006c85 100644 --- a/prody/utilities/misctools.py +++ b/prody/utilities/misctools.py @@ -422,8 +422,12 @@ def pystr(a): return b def getDataPath(filename): + if PY3K: + import importlib + path = importlib.util.find_spec('prody.utilities.datafiles').submodule_search_locations[0] + return '%s/%s' %(path, filename) import pkg_resources - return pkg_resources.resource_filename('prody.utilities', 'datafiles/%s'%filename) + return pkg_resources.resource_filename('prody.utilities', 'datafiles/%s'%filename) def openData(filename, mode='r'): return open(getDataPath(filename), mode)