master = 'n-Heptane' # this should be what was used for '--names=' when generating the .pkl files
# Find and read the chemkin file
with open(os.path.join(RMG_MODELS_PATH, master, 'import.sh')) as infile:
shellscript = infile.read()
reactions_filename = re.search('--reactions\s+(\S+)', shellscript).group(1)
reactions_filepath = os.path.join(RMG_MODELS_PATH, master, reactions_filename)
thermo_filename = re.search('--thermo\s+(\S+)', shellscript).group(1)
thermo_filepath = os.path.join(RMG_MODELS_PATH, master, thermo_filename)
print(reactions_filepath)
print(thermo_filepath)
with open(reactions_filepath) as infile:
chemkin = infile.readlines()
print "".join(chemkin[:4]) # print first 4 lines only
parser = ck2cti.Parser()
surfaces = parser.convertMech(inputFile=reactions_filepath,
thermoFile=thermo_filepath,
transportFile=None,
surfaceFile=None,
phaseName=None,
outName='master_heptane.cti',
permissive=True)
dict_path = os.path.join(RMG_MODELS_PATH, master, 'RMG-Py-kinetics-library',
'dictionary.txt')
print "Loading species_dict from", dict_path
species_dict = rmgpy.data.kinetics.KineticsLibrary().getSpecies(dict_path)
smiles_to_nickname_dict = {}
for species in species_dict.itervalues():
def convertMech(inputFile, outName=None, **kwargs):
if os.path.exists(outName):
os.remove(outName)
parser = ck2cti.Parser()
parser.convertMech(inputFile, outName=outName, **kwargs)