def test_generate_isotopomers(self):
"""
Test that the generation of isotopomers with N isotopes works.
"""
from rmgpy.thermo.nasa import NASAPolynomial, NASA
spc = Species().from_smiles('CC')
polynomial = NASAPolynomial(coeffs=[1., 1., 1., 1., 1., 1., 1.],
Tmin=(200, 'K'), Tmax=(1600, 'K'), E0=(1., 'kJ/mol'),
comment='made up thermo')
spc.thermo = NASA(polynomials=[polynomial], Tmin=(200, 'K'),
Tmax=(1600, 'K'), E0=(1., 'kJ/mol'),
comment='made up thermo')
spcs = generate_isotopomers(spc, 0)
self.assertEquals(len(spcs), 0)
spcs = generate_isotopomers(spc)
self.assertEquals(len(spcs), 1)
spcs = generate_isotopomers(spc, 2)
self.assertEquals(len(spcs), 2)
spcs = generate_isotopomers(spc, 3)
self.assertEquals(len(spcs), 2)
def testGenerateIsotopomers(self):
"""
Test that the generation of isotopomers with N isotopes works.
"""
from rmgpy.thermo.nasa import NASAPolynomial, NASA
spc = Species().fromSMILES('CC')
polynomial = NASAPolynomial(coeffs=[1.,1.,1.,1.,1.,1.,1.],
Tmin=(200,'K'),Tmax=(1600,'K'),E0=(1.,'kJ/mol'),
comment='made up thermo')
spc.thermo = NASA(polynomials=[polynomial],Tmin=(200,'K'),
Tmax=(1600,'K'),E0=(1.,'kJ/mol'),
comment='made up thermo')
spcs = generate_isotopomers(spc, 0)
self.assertEquals(len(spcs), 0)
spcs = generate_isotopomers(spc)
self.assertEquals(len(spcs), 1)
spcs = generate_isotopomers(spc, 2)
self.assertEquals(len(spcs), 2)
spcs = generate_isotopomers(spc, 3)
self.assertEquals(len(spcs), 2)
def test_generate_isotope_reactions_limited_labeling(self):
"""
shows that all isotope reactions are created with generateIsotopeReactions
with limits of two isotopes per molecule
"""
max_number_labels = 1
methyl = Species().from_smiles('[CH3]')
methyl_isotopologues = [methyl] + generate_isotopomers(
methyl, max_number_labels)
methane = Species().from_smiles('C')
methane_isotopologues = [methane] + generate_isotopomers(
methane, max_number_labels)
ethyl = Species().from_smiles('C[CH2]')
ethyl_isotopologues = [ethyl] + generate_isotopomers(
ethyl, max_number_labels)
ethane = Species().from_smiles('CC')
ethane_isotopologues = [ethane] + generate_isotopomers(
ethane, max_number_labels)
self.assertEqual(len(methyl_isotopologues), 2)
self.assertEqual(len(methane_isotopologues), 2)
self.assertEqual(len(ethane_isotopologues), 2)
self.assertEqual(len(ethyl_isotopologues), 3)
reaction = TemplateReaction(reactants=[ethyl, methane],
products=[ethane, methyl],
family='H_Abstraction',
template=['C/H4', 'Y_rad'],
degeneracy=4)
reaction.kinetics = Arrhenius(A=(1e5, 'cm^3/(mol*s)'), Ea=(0, 'J/mol'))
isotope_list = [
methyl_isotopologues, methane_isotopologues, ethyl_isotopologues,
ethane_isotopologues
]
new_reactions = generate_isotope_reactions([reaction], isotope_list)
self.assertEqual(len(new_reactions), 6)
degeneracies_found = set()
for rxn in new_reactions:
self.assertEqual(rxn.template, reaction.template)
degeneracies_found.add(rxn.degeneracy)
self.assertIsNotNone(
rxn.kinetics,
'kinetics not obtained for reaction {}.'.format(rxn))
self.assertAlmostEqual(
reaction.kinetics.get_rate_coefficient(298),
rxn.kinetics.get_rate_coefficient(298) * reaction.degeneracy /
rxn.degeneracy)
self.assertEqual(degeneracies_found, set([4]))
def testGenerateIsotopeReactionsLimitedLabeling(self):
"""
shows that all isotope reactions are created with generateIsotopeReactions
with limits of two isotopes per molecule
"""
max_number_labels = 1
methyl = Species().fromSMILES('[CH3]')
methyl_isotopologues = [methyl] + generate_isotopomers(methyl,max_number_labels)
methane = Species().fromSMILES('C')
methane_isotopologues = [methane] + generate_isotopomers(methane,max_number_labels)
ethyl = Species().fromSMILES('C[CH2]')
ethyl_isotopologues = [ethyl] + generate_isotopomers(ethyl,max_number_labels)
ethane = Species().fromSMILES('CC')
ethane_isotopologues = [ethane] + generate_isotopomers(ethane,max_number_labels)
self.assertEqual(len(methyl_isotopologues),2)
self.assertEqual(len(methane_isotopologues),2)
self.assertEqual(len(ethane_isotopologues),2)
self.assertEqual(len(ethyl_isotopologues),3)
reaction = TemplateReaction(reactants = [ethyl,methane],
products = [ethane,methyl],
family = 'H_Abstraction',
template = ['C/H4', 'Y_rad'],
degeneracy = 4)
reaction.kinetics = Arrhenius(A=(1e5,'cm^3/(mol*s)'),Ea=(0,'J/mol'))
isotope_list = [methyl_isotopologues,
methane_isotopologues,
ethyl_isotopologues,
ethane_isotopologues]
new_reactions = generate_isotope_reactions([reaction], isotope_list)
self.assertEqual(len(new_reactions), 6)
degeneracies_found = set()
for rxn in new_reactions:
self.assertEqual(rxn.template, reaction.template)
degeneracies_found.add(rxn.degeneracy)
self.assertIsNotNone(rxn.kinetics,'kinetics not obtained for reaction {}.'.format(rxn))
self.assertAlmostEqual(reaction.kinetics.getRateCoefficient(298),
rxn.kinetics.getRateCoefficient(298) *\
reaction.degeneracy / rxn.degeneracy)
self.assertEqual(degeneracies_found, set([4]))