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)