def test_multiple_error_canceling_reactions(self):
"""
Test that multiple error canceling reactions can be found
"""
scheme = IsodesmicScheme(self.propene, [
self.propane, self.butane, self.butene, self.pentane, self.pentene,
self.hexane, self.hexene, self.benzene
])
reaction_list = scheme.multiple_error_canceling_reaction_search(
n_reactions_max=20)
self.assertEqual(len(reaction_list), 20)
reaction_string = reaction_list.__repr__()
# Consider both permutations of the products in the reaction string
rxn_str1 = '<ErrorCancelingReaction 1*C=CC + 1*CCCC <=> 1*CCC + 1*C=CCC >'
rxn_str2 = '<ErrorCancelingReaction 1*C=CC + 1*CCCC <=> 1*C=CCC + 1*CCC >'
self.assertTrue(
any(rxn_string in reaction_string
for rxn_string in [rxn_str1, rxn_str2]))
if self.pyo is not None:
# pyomo is slower, so don't test as many
reaction_list = scheme.multiple_error_canceling_reaction_search(
n_reactions_max=5, milp_software=['pyomo'])
self.assertEqual(len(reaction_list), 5)
reaction_string = reaction_list.__repr__()
self.assertTrue(
any(rxn_string in reaction_string
for rxn_string in [rxn_str1, rxn_str2]))
def test_calculate_target_enthalpy(self):
"""
Test that ErrorCancelingScheme is able to calculate thermochemistry for the target species
"""
scheme = IsodesmicScheme(self.propene, [self.propane, self.butane, self.butene, self.pentane, self.pentene,
self.hexane, self.hexene, self.benzene])
target_thermo, rxn_list = scheme.calculate_target_enthalpy(n_reactions_max=3, milp_software=['lpsolve'])
self.assertEqual(target_thermo.value_si, 115000.0)
self.assertIsInstance(rxn_list[0], ErrorCancelingReaction)
if self.pyo is not None:
target_thermo, _ = scheme.calculate_target_enthalpy(n_reactions_max=3, milp_software=['pyomo'])
self.assertEqual(target_thermo.value_si, 115000.0)
def test_find_error_canceling_reaction(self):
"""
Test that the MILP problem can be solved to find a single isodesmic reaction
"""
scheme = IsodesmicScheme(self.propene, [self.propane, self.butane, self.butene, self.caffeine, self.ethyne])
# Note that caffeine and ethyne will not be allowed, so for the full set the indices are [0, 1, 2]
rxn, _ = scheme._find_error_canceling_reaction([0, 1, 2], milp_software=['lpsolve'])
self.assertEqual(rxn.species[self.butane], -1)
self.assertEqual(rxn.species[self.propane], 1)
self.assertEqual(rxn.species[self.butene], 1)
if self.pyo is not None:
rxn, _ = scheme._find_error_canceling_reaction([0, 1, 2], milp_software=['pyomo'])
self.assertEqual(rxn.species[self.butane], -1)
self.assertEqual(rxn.species[self.propane], 1)
self.assertEqual(rxn.species[self.butene], 1)
def test_creating_error_canceling_schemes(self):
scheme = ErrorCancelingScheme(self.propene, [self.butane, self.benzene, self.caffeine, self.ethyne], True, True)
self.assertEqual(scheme.reference_species, [self.butane])
isodesmic_scheme = IsodesmicScheme(self.propene, [self.butane, self.benzene, self.caffeine, self.ethyne])
self.assertEqual(isodesmic_scheme.reference_species, [self.butane, self.benzene])