def test_reaction_degeneracy_independent_of_generatereactions_direction(
self):
"""
test_reaction_degeneracy_independent_of_generatereactions_direction
Ensure the returned kinetics have the same degeneracy irrespective of
whether __generateReactions has forward = True or False
"""
family = database.kinetics.families['Disproportionation']
molA = Molecule().fromSMILES('C[CH2]')
molB = Molecule().fromSMILES('C[CH2]')
molC = Molecule().fromSMILES('C=C')
molD = Molecule().fromSMILES('CC')
molA.assignAtomIDs()
molB.assignAtomIDs()
molC.assignAtomIDs()
molD.assignAtomIDs()
# generate reactions in both directions
forward_reactions = family._KineticsFamily__generateReactions(
[molA, molB], products=[molC, molD], forward=True)
reverse_reactions = family._KineticsFamily__generateReactions(
[molC, molD], products=[molA, molB], forward=False)
forward_reactions = find_degenerate_reactions(forward_reactions)
reverse_reactions = find_degenerate_reactions(reverse_reactions)
self.assertEqual(
forward_reactions[0].degeneracy, reverse_reactions[0].degeneracy,
'the kinetics from forward and reverse directions had different degeneracies, {} and {} respectively'
.format(forward_reactions[0].degeneracy,
reverse_reactions[0].degeneracy))
def test_reaction_degeneracy_independent_of_generatereactions_direction(self):
"""
test_reaction_degeneracy_independent_of_generatereactions_direction
Ensure the returned kinetics have the same degeneracy irrespective of
whether __generateReactions has forward = True or False
"""
family = database.kinetics.families['Disproportionation']
molA = Molecule().fromSMILES('C[CH2]')
molB = Molecule().fromSMILES('C[CH2]')
molC = Molecule().fromSMILES('C=C')
molD = Molecule().fromSMILES('CC')
molA.assignAtomIDs()
molB.assignAtomIDs()
molC.assignAtomIDs()
molD.assignAtomIDs()
# generate reactions in both directions
forward_reactions = family._KineticsFamily__generateReactions([molA, molB], products=[molC, molD], forward=True)
reverse_reactions = family._KineticsFamily__generateReactions([molC, molD], products=[molA, molB], forward=False)
forward_reactions = find_degenerate_reactions(forward_reactions)
reverse_reactions = find_degenerate_reactions(reverse_reactions)
self.assertEqual(forward_reactions[0].degeneracy, reverse_reactions[0].degeneracy,
'the kinetics from forward and reverse directions had different degeneracies, {} and {} respectively'.format(forward_reactions[0].degeneracy, reverse_reactions[0].degeneracy))
