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)