def testTotalSymmetryNumberbute_di_yl(self): """ Test the Species.getSymmetryNumber() (total symmetry) on [CH2][CH]C=C """ species = Species().fromSMILES('[CH2][CH]C=C') symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 2)
def testTotalSymmetryNumberbute_di_yl(self): """ Test the Species.getSymmetryNumber() (total symmetry) on [CH2][CH]C=C """ species = Species().fromSMILES('[CH2][CH]C=C') symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 2)
def testTotalSymmetryNumberAllyl(self): """ Test the Species.getSymmetryNumber() (total symmetry) on Allyl, [CH2]C=C """ molecule = Molecule().fromSMILES('[CH2]C=C') species = Species(molecule=[molecule]) symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 2)
def testTotalSymmetryNumberSpecialCyclic(self): """ Test the Species.getSymmetryNumber() (total symmetry) from issue # 332 """ molecule = Molecule().fromSMILES('C1(C(C(C(C(C1C2CCC2)C3CCC3)C4CCC4)C5CCC5)C6CCC6)C7CCC7') species = Species(molecule=[molecule]) symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 12)
def testTotalSymmetryNumberChlorobenzene(self): """ Test the Species.getSymmetryNumber() (total symmetry) on c1ccccc1Cl """ molecule = Molecule().fromSMILES('c1ccccc1Cl') species = Species(molecule=[molecule]) symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 2)
def testTotalSymmetryNumber14Dimethylbenzene(self): """ Test the Species.getSymmetryNumber() (total symmetry) on Cc1ccc(C)cc1 """ molecule = Molecule().fromSMILES('Cc1ccc(C)cc1') species = Species(molecule=[molecule]) symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 36)
def testTotalSymmetryNumber14Dimethylbenzene(self): """ Test the Species.getSymmetryNumber() (total symmetry) on Cc1ccc(C)cc1 """ molecule = Molecule().fromSMILES('Cc1ccc(C)cc1') species = Species(molecule=[molecule]) symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 36)
def testTotalSymmetryNumberChlorobenzene(self): """ Test the Species.getSymmetryNumber() (total symmetry) on c1ccccc1Cl """ molecule = Molecule().fromSMILES('c1ccccc1Cl') species = Species(molecule=[molecule]) symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 2)
def testTotalSymmetryNumberPentenyl(self): """ Test the Species.getSymmetryNumer() for C[CH]C=CC and ensures that it is differet than the molecule object """ spc = Species(molecule=[Molecule().fromSMILES('C[CH]C=CC')]) symmetryNumber = spc.getSymmetryNumber() self.assertEqual(symmetryNumber, 18, 'the symmetry number for C[CH]C=CC is 18, but RMG returned {}'.format(symmetryNumber))
def testTotalSymmetryNumberSpecialCyclic(self): """ Test the Species.getSymmetryNumber() (total symmetry) from issue # 332 """ molecule = Molecule().fromSMILES('C1(C(C(C(C(C1C2CCC2)C3CCC3)C4CCC4)C5CCC5)C6CCC6)C7CCC7') species = Species(molecule=[molecule]) symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 12)
def testTotalSymmetryNumberAllyl(self): """ Test the Species.getSymmetryNumber() (total symmetry) on Allyl, [CH2]C=C """ molecule = Molecule().fromSMILES('[CH2]C=C') species = Species(molecule=[molecule]) symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 2)
def testTotalSymmetryNumberPentenyl(self): """ Test the Species.getSymmetryNumer() for C[CH]C=CC and ensures that it is differet than the molecule object """ spc = Species(molecule=[Molecule().fromSMILES('C[CH]C=CC')]) symmetryNumber = spc.getSymmetryNumber() self.assertEqual(symmetryNumber, 18, 'the symmetry number for C[CH]C=CC is 18, but RMG returned {}'.format(symmetryNumber))
def testTotalSymmetryNumber12Dimethylbenzene(self): """ Test the Species.getSymmetryNumber() (total symmetry) on Cc1ccccc1C """ molecule = Molecule().fromSMILES("Cc1ccccc1C") species = Species(molecule=[molecule]) species.generateResonanceIsomers() symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 18)
def testTotalSymmetryNumberPhenoxyKecle(self): """ Test the Species.getSymmetryNumber() (total symmetry) on c1ccccc1[O] using kecle structure """ molecule = Molecule().fromSMILES('c1ccccc1[O]') species = Species(molecule=[molecule]) symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 2)
def testTotalSymmetryNumberPhenoxyKecle(self): """ Test the Species.getSymmetryNumber() (total symmetry) on c1ccccc1[O] using kecle structure """ molecule = Molecule().fromSMILES('c1ccccc1[O]') species = Species(molecule=[molecule]) symmetryNumber = species.getSymmetryNumber() self.assertEqual(symmetryNumber, 2)
def testSpeciesSymmetryNumberIsNotMoleculeSymmetryNumber(self): """ Tests that the species symmetry number can be different from the molecule symmetry number This molecule's resonance isomer hybrid should return more symmetry than the base molecule object. """ molecule = Molecule().fromSMILES('C[CH]C=CC') species = Species(molecule=[molecule]) self.assertEqual(molecule.getSymmetryNumber() * 2, species.getSymmetryNumber())
def testSpeciesSymmetryNumberIsNotMoleculeSymmetryNumber(self): """ Tests that the species symmetry number can be different from the molecule symmetry number This molecule's resonance isomer hybrid should return more symmetry than the base molecule object. """ molecule = Molecule().fromSMILES('C[CH]C=CC') species = Species(molecule=[molecule]) self.assertEqual(molecule.getSymmetryNumber() * 2, species.getSymmetryNumber())