def testGetSymmetryNumber(self):
"""
Test that the symmetry number getter works properly
"""
mol = Molecule().fromSMILES('C')
self.assertEquals(12, mol.getSymmetryNumber())
empty = Molecule()
self.assertEquals(1, empty.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())
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())
