def test_read_reaction_comments_degeneracy(self):
"""
Test that the degeneracy is picked up from reading reaction comments.
Also checks that reaction rate was not modified in the process.
"""
for index, comment in enumerate(self.comments_list):
# Clear any leftover kinetics comments
self.reaction.kinetics.comment = ''
previous_rate = self.reaction.kinetics.A.value_si
new_rxn = read_reaction_comments(self.reaction, comment)
new_rate = new_rxn.kinetics.A.value_si
self.assertEqual(new_rxn.degeneracy, self.degeneracy_list[index],
'wrong degeneracy was stored')
self.assertEqual(previous_rate, new_rate)
# Check that the comment only appears once in the kinetics comment
if new_rxn.degeneracy != 1:
self.assertEqual(
new_rxn.kinetics.comment.count(
'Multiplied by reaction path degeneracy {}'.format(
new_rxn.degeneracy)), 1,
'Reaction degeneracy comment duplicated while reading Chemkin comments'
)
else:
self.assertTrue('Multiplied by reaction path degeneracy' not in
new_rxn.kinetics.comment)
def test_read_reaction_comments_family(self):
"""
Test that the family is picked up from reading reaction comments.
"""
for index, comment in enumerate(self.comments_list):
new_rxn = read_reaction_comments(self.reaction, comment)
self.assertEqual(new_rxn.family, self.family_list[index], 'wrong reaction family stored')
def test_read_reaction_comments_template(self):
"""
Test that the template is picked up from reading reaction comments.
"""
for index, comment in enumerate(self.comments_list):
new_rxn = read_reaction_comments(self.reaction, comment)
# only check template if meant to find one
if self.template_list[index]:
self.assertTrue(new_rxn.template,
'The template was not saved from the reaction comment {}'.format(comment))
self.assertEqual(frozenset(new_rxn.template), frozenset(self.template_list[index]),
'The reaction template does not match')
else:
self.assertFalse(new_rxn.template)