def testSymmetryNumberGeneration(self):
"""
Test we generate symmetry numbers correctly.
This uses the new thermo database to generate the H298, used
to select the stablest resonance isomer.
"""
for smiles, symm, H298, S298, Cp300, Cp400, Cp500, Cp600, Cp800, Cp1000, Cp1500 in self.testCases:
molecule = Molecule(SMILES=smiles)
species = Species(molecule=molecule)
species.generateResonanceIsomers()
thermoData = self.database.getThermoDataFromGroups(
Species(molecule=[species.molecule[0]]))
# pick the molecule with lowest H298
molecule = species.molecule[0]
for mol in species.molecule[1:]:
thermoData0 = self.database.getAllThermoData(
Species(molecule=[mol]))[0][0]
for data in self.database.getAllThermoData(
Species(molecule=[mol]))[1:]:
if data.getEnthalpy(298) < thermoData0.getEnthalpy(298):
thermoData0 = data
if thermoData0.getEnthalpy(298) < thermoData.getEnthalpy(298):
thermoData = thermoData0
molecule = mol
self.assertEqual(
molecule.calculateSymmetryNumber(),
symm,
msg="Symmetry number error for {0}".format(smiles))
def testSymmetryNumberGeneration(self):
"""
Test we generate symmetry numbers correctly.
This uses the new thermo database to generate the H298, used
to select the stablest resonance isomer.
"""
for smiles, symm, H298, S298, Cp300, Cp400, Cp500, Cp600, Cp800, Cp1000, Cp1500 in self.testCases:
molecule=Molecule(SMILES=smiles)
species = Species(molecule=molecule)
species.generateResonanceIsomers()
thermoData = self.database.getThermoDataFromGroups(Species(molecule=[species.molecule[0]]))
# pick the molecule with lowest H298
molecule = species.molecule[0]
for mol in species.molecule[1:]:
thermoData0 = self.database.getAllThermoData(Species(molecule=[mol]))[0][0]
for data in self.database.getAllThermoData(Species(molecule=[mol]))[1:]:
if data.getEnthalpy(298) < thermoData0.getEnthalpy(298):
thermoData0 = data
if thermoData0.getEnthalpy(298) < thermoData.getEnthalpy(298):
thermoData = thermoData0
molecule = mol
self.assertEqual(molecule.calculateSymmetryNumber(), symm, msg="Symmetry number error for {0}".format(smiles))
