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)
