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())
