def testSpinMultiplicityFromQChemLog(self): """ Uses a QChem log file for npropyl to test that its molecular degrees of freedom can be properly read. """ log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out')) conformer, unscaled_frequencies = log.loadConformer() self.assertEqual(conformer.spinMultiplicity, 2) log = QChemLog(os.path.join(os.path.dirname(__file__),'data','co.out')) conformer, unscaled_frequencies = log.loadConformer() self.assertEqual(conformer.spinMultiplicity, 1)
def testSpinMultiplicityFromQChemLog(self): """ Uses a QChem log file for npropyl to test that its molecular degrees of freedom can be properly read. """ log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out')) conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) self.assertEqual(conformer.spinMultiplicity, 2) log = QChemLog(os.path.join(os.path.dirname(__file__),'data','co.out')) conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) self.assertEqual(conformer.spinMultiplicity, 1)
def testLoadVibrationsFromQChemLog(self): """ Uses a QChem log files to test that molecular energies can be properly read. """ log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out')) conformer, unscaled_frequencies = log.loadConformer() self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 24) self.assertEqual(conformer.modes[2]._frequencies.getValue()[5], 881.79) log = QChemLog(os.path.join(os.path.dirname(__file__),'data','co.out')) conformer, unscaled_frequencies = log.loadConformer() self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 1) self.assertEqual(conformer.modes[2]._frequencies.getValue(), 2253.16)
def testLoadVibrationsFromQChemLog(self): """ Uses a QChem log files to test that molecular energies can be properly read. """ log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out')) conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 24) self.assertEqual(conformer.modes[2]._frequencies.getValue()[5], 881.79) log = QChemLog(os.path.join(os.path.dirname(__file__),'data','co.out')) conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 1) self.assertEqual(conformer.modes[2]._frequencies.getValue(), 2253.16)
def testLoadNpropylModesFromQChemLog(self): """ Uses a QChem log file for npropyl to test that its molecular modes can be properly read. """ log = QChemLog( os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out')) conformer, unscaled_frequencies = log.loadConformer() self.assertTrue( len([ mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation) ]) == 1) self.assertTrue( len([ mode for mode in conformer.modes if isinstance(mode, NonlinearRotor) ]) == 1) self.assertTrue( len([ mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator) ]) == 1) self.assertTrue( len([ mode for mode in conformer.modes if isinstance(mode, HinderedRotor) ]) == 0)
def testLoadNpropylModesFromQChemLog(self): """ Uses a QChem log file for npropyl to test that its molecular modes can be properly read. """ log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out')) conformer, unscaled_frequencies = log.loadConformer() self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)]) == 1) self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,NonlinearRotor)]) == 1) self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)]) == 1) self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HinderedRotor)]) == 0)