def execute(input_model_files, **kwargs):
try:
wd = kwargs['wd']
except KeyError:
wd = os.getcwd()
transport = kwargs['transport']
output_chemkin_file = os.path.join(wd, 'chem.inp')
output_species_dictionary = os.path.join(wd, 'species_dictionary.txt')
output_transport_file = os.path.join(wd, 'tran.dat') if transport else None
models = get_models_to_merge(input_model_files)
final_model = combine_models(models)
# Save the merged model to disk
save_chemkin_file(output_chemkin_file, final_model.species,
final_model.reactions)
save_species_dictionary(output_species_dictionary, final_model.species)
if transport:
save_transport_file(output_transport_file, final_model.species)
print('Merged Chemkin file saved to {0}'.format(output_chemkin_file))
print('Merged species dictionary saved to {0}'.format(
output_species_dictionary))
if transport:
print(
'Merged transport file saved to {0}'.format(output_transport_file))
def test_transport_data_read_and_write(self):
"""
Test that we can write to chemkin and recreate the same transport object
"""
Ar = Species(label="Ar",
transport_data=TransportData(
shapeIndex=0,
epsilon=(1134.93, 'J/mol'),
sigma=(3.33, 'angstrom'),
dipoleMoment=(0, 'De'),
polarizability=(0, 'angstrom^3'),
rotrelaxcollnum=0.0,
comment="""GRI-Mech"""))
Ar_write = Species(label="Ar")
folder = os.path.join(os.path.dirname(rmgpy.__file__), 'test_data')
temp_transport_path = os.path.join(folder, 'tran_temp.dat')
save_transport_file(temp_transport_path, [Ar])
species_dict = {'Ar': Ar_write}
load_transport_file(temp_transport_path, species_dict)
self.assertEqual(repr(Ar), repr(Ar_write))
os.remove(temp_transport_path)