|
49 | 49 | from rmgpy.util import make_output_subdirectory |
50 | 50 |
|
51 | 51 |
|
52 | | -def convert_chemkin_to_yml(chemkin_path, dictionary_path=None, output="chem.rms"): |
| 52 | +def convert_chemkin_to_rms(chemkin_path, dictionary_path=None, output="chem.rms"): |
53 | 53 | if dictionary_path: |
54 | 54 | spcs, rxns = load_chemkin_file(chemkin_path, dictionary_path=dictionary_path) |
55 | 55 | else: |
56 | 56 | spcs, rxns = load_chemkin_file(chemkin_path) |
57 | 57 | write_yml(spcs, rxns, path=output) |
58 | 58 |
|
59 | 59 |
|
60 | | -def write_yml(spcs, rxns, solvent=None, solvent_data=None, path="chem.yml"): |
| 60 | +def write_rms(spcs, rxns, solvent=None, solvent_data=None, path="chem.rms"): |
61 | 61 | result_dict = get_mech_dict(spcs, rxns, solvent=solvent, solvent_data=solvent_data) |
62 | 62 | with open(path, 'w') as f: |
63 | 63 | yaml.dump(result_dict, stream=f) |
@@ -279,5 +279,5 @@ def update(self, rmg): |
279 | 279 | solvent_data = None |
280 | 280 | if rmg.solvent: |
281 | 281 | solvent_data = rmg.database.solvation.get_solvent_data(rmg.solvent) |
282 | | - write_yml(rmg.reaction_model.core.species, rmg.reaction_model.core.reactions, solvent=rmg.solvent, solvent_data=solvent_data, |
| 282 | + write_rms(rmg.reaction_model.core.species, rmg.reaction_model.core.reactions, solvent=rmg.solvent, solvent_data=solvent_data, |
283 | 283 | path=os.path.join(self.output_directory, 'rms', 'chem{}.rms').format(len(rmg.reaction_model.core.species))) |
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