def test_process_part2(self):
"""
check results of calls to removeNeighbors, filterBasedOnAngs,
removeBadAts...
"""
hb_builder = HydrogenBondBuilder()
hb_builder.check_babel_types(self.mol.allAtoms)
result = hb_builder.buildD(self.mol.allAtoms, hb_builder.paramDict)
hAts = result['hAts']
acceptorAts = result['acceptorAts']
dist = hb_builder.paramDict['distCutoff']
atDict = hb_builder.distSelector.select(hAts, acceptorAts, dist)
self.assertEqual(len(atDict), 40)
atDict = hb_builder.removeNeighbors(atDict)
self.assertEqual(len(atDict), 30)
donor2Ats = result['donor2Ats']
donor3Ats = result['donor3Ats']
acceptor2Ats = result['acceptor2Ats']
acceptor3Ats = result['acceptor3Ats']
badAtDict = hb_builder.filterBasedOnAngs(atDict, donor2Ats, donor3Ats,
acceptor2Ats, acceptor3Ats,
hb_builder.paramDict)
self.assertEqual(len(badAtDict), 30)
atDict = hb_builder.removeBadAts(atDict, badAtDict)
self.assertEqual(len(atDict), 28)
def test_process_part2(self):
"""
check results of calls to removeNeighbors, filterBasedOnAngs,
removeBadAts...
"""
hb_builder = HydrogenBondBuilder()
hb_builder.check_babel_types(self.mol.allAtoms)
result = hb_builder.buildD(self.mol.allAtoms, hb_builder.paramDict)
hAts = result['hAts']
acceptorAts = result['acceptorAts']
dist = hb_builder.paramDict['distCutoff']
atDict = hb_builder.distSelector.select(hAts, acceptorAts, dist)
self.assertEqual(len(atDict), 40)
atDict = hb_builder.removeNeighbors(atDict)
self.assertEqual(len(atDict), 30)
donor2Ats = result['donor2Ats']
donor3Ats = result['donor3Ats']
acceptor2Ats = result['acceptor2Ats']
acceptor3Ats = result['acceptor3Ats']
badAtDict = hb_builder.filterBasedOnAngs(atDict, donor2Ats, donor3Ats,
acceptor2Ats, acceptor3Ats, hb_builder.paramDict)
self.assertEqual(len(badAtDict), 30)
atDict = hb_builder.removeBadAts(atDict, badAtDict)
self.assertEqual(len(atDict), 28)
