def testBondSymmetryNumberAcetylene(self):
"""
Test the Molecule.calculateBondSymmetryNumber() on C#C
"""
molecule = Molecule().fromSMILES('C#C')
symmetryNumber = 1
for atom1 in molecule.atoms:
for atom2 in atom1.bonds:
if molecule.atoms.index(atom1) < molecule.atoms.index(atom2):
symmetryNumber *= calculateBondSymmetryNumber(molecule, atom1, atom2)
self.assertEqual(symmetryNumber, 2)
def testBondSymmetryNumberAcetylene(self):
"""
Test the Molecule.calculateBondSymmetryNumber() on C#C
"""
molecule = Molecule().fromSMILES('C#C')
symmetryNumber = 1
for atom1 in molecule.atoms:
for atom2 in atom1.bonds:
if molecule.atoms.index(atom1) < molecule.atoms.index(atom2):
symmetryNumber *= calculateBondSymmetryNumber(molecule, atom1, atom2)
self.assertEqual(symmetryNumber, 2)
def testBondSymmetryNumberAllyl(self):
"""
Test the Molecule.calculateBondSymmetryNumber() on [CH2]C=C
"""
spc = Species(molecule=[Molecule().fromSMILES('[CH2]C=C')])
molecule = spc.getResonanceHybrid()
symmetryNumber = 1
for atom1 in molecule.atoms:
for atom2 in atom1.bonds:
if molecule.atoms.index(atom1) < molecule.atoms.index(atom2):
symmetryNumber *= calculateBondSymmetryNumber(molecule, atom1, atom2)
self.assertEqual(symmetryNumber, 1)
def testBondSymmetryNumberAllyl(self):
"""
Test the Molecule.calculateBondSymmetryNumber() on [CH2]C=C
"""
spc = Species(molecule=[Molecule().fromSMILES('[CH2]C=C')])
molecule = spc.getResonanceHybrid()
symmetryNumber = 1
for atom1 in molecule.atoms:
for atom2 in atom1.bonds:
if molecule.atoms.index(atom1) < molecule.atoms.index(atom2):
symmetryNumber *= calculateBondSymmetryNumber(molecule, atom1, atom2)
self.assertEqual(symmetryNumber, 1)
