def load(self):
"""
Load the contents of the input file into a PressureDependenceJob object.
"""
from arkane.pdep import PressureDependenceJob
from arkane.input import load_input_file
# Seed with a PdepJob object
if self.pdep is None:
self.pdep = PressureDependenceJob(network=None)
if self.inputFileExists():
job_list = load_input_file(self.getInputFilename())[0]
assert len(job_list) == 1
job = job_list[0]
if isinstance(job, PressureDependenceJob) is False:
raise Exception('Input file given did not provide a pressure dependence network.')
self.pdep = job
self.pdep.initialize()
if self.pdep.network is not None:
self.title = self.pdep.network.label
self.save()
return self.pdep.network
def test_load_input_file(self):
"""Test loading an Arkane input file"""
path = os.path.join(os.path.dirname(os.path.dirname(rmgpy.__file__)),
'examples', 'arkane', 'networks', 'acetyl+O2',
'input.py')
job_list, reaction_dict, species_dict, transition_state_dict, network_dict, model_chemistry \
= load_input_file(path)
self.assertEqual(len(job_list), 1)
self.assertEqual(len(reaction_dict), 5)
self.assertTrue('entrance1' in reaction_dict)
self.assertTrue('exit2' in reaction_dict)
self.assertEqual(len(species_dict), 9)
self.assertTrue('acetyl' in species_dict)
self.assertTrue('hydroperoxyl' in species_dict)
self.assertEqual(len(transition_state_dict), 5)
self.assertTrue('entrance1' in transition_state_dict)
self.assertTrue('isom1' in transition_state_dict)
self.assertEqual(len(network_dict), 1)
self.assertTrue('acetyl + O2' in network_dict)
self.assertIsNone(model_chemistry)
def load_input_file(self, input_file):
"""
Load a set of jobs from the given `input_file` on disk. Returns the
loaded set of jobs as a list.
"""
self.input_file = input_file
self.job_list, self.reaction_dict, self.species_dict, self.transition_state_dict, self.network_dict, \
self.model_chemistry = load_input_file(self.input_file)
logging.info('')
return self.job_list