def test_avi_simple(self): folder = os.path.join(os.path.dirname(rmgpy.__file__), 'tools', 'data', 'flux') input_file = os.path.join(folder, 'input_simple.py') chemkin_file = os.path.join(folder, 'chemkin', 'chem.inp') dict_file = os.path.join(folder, 'chemkin', 'species_dictionary.txt') settings = {'max_node_count': 50, 'max_edge_count': 50, 'concentration_tol': 1e-6, 'species_rate_tol': 1e-6, 'max_node_pen_width': 10.0, 'max_edge_pen_width': 10.0, 'radius': 2, 'central_reaction_count': 2, 'time_step': 10 ** 0.1} create_flux_diagram(input_file, chemkin_file, dict_file, central_species_list=[1], superimpose=True, settings=settings) outputdir = os.path.join(folder, 'flux') simfile = os.path.join(outputdir, '1', 'flux_diagram.avi') speciesdir = os.path.join(folder, 'species') self.assertTrue(os.path.isfile(simfile)) shutil.rmtree(outputdir) shutil.rmtree(speciesdir)
def test_avi_liquid(self): folder = os.path.join(os.path.dirname(rmgpy.__file__), 'tools', 'data', 'flux') input_file = os.path.join(folder, 'input_liquid.py') chemkin_file = os.path.join(folder, 'chemkin', 'chem.inp') dict_file = os.path.join(folder, 'chemkin', 'species_dictionary.txt') create_flux_diagram(input_file, chemkin_file, dict_file, diffusion_limited=False) outputdir = os.path.join(folder, 'flux') simfile = os.path.join(outputdir, '1', 'flux_diagram.avi') speciesdir = os.path.join(folder, 'species') self.assertTrue(os.path.isfile(simfile)) shutil.rmtree(outputdir) shutil.rmtree(speciesdir)
def main(): (input_file, chemkin_file, dict_file, species_path, chemkin_output, use_java, dflag, check_duplicates, settings, central_species_list, superimpose, save_states, read_states) = parse_arguments() create_flux_diagram(input_file, chemkin_file, dict_file, species_path=species_path, java=use_java, settings=settings, chemkin_output=chemkin_output, central_species_list=central_species_list, superimpose=superimpose, save_states=save_states, read_states=read_states, diffusion_limited=dflag, check_duplicates=check_duplicates)