def main():
args = parseCommandLineArguments()
if args.useOriginalReactions and not args.original:
raise InputError(
'Cannot use original reactions without a previously run RMG job')
maximumIsotopicAtoms = args.maximumIsotopicAtoms[0]
useOriginalReactions = args.useOriginalReactions
inputFile = args.input
outputdir = os.path.abspath(
args.output[0]) if args.output else os.path.abspath('.')
original = os.path.abspath(args.original[0]) if args.original else None
kie = args.kineticIsotopeEffect[0] if args.kineticIsotopeEffect else None
supported_kie_methods = ['simple']
if kie not in supported_kie_methods and kie is not None:
raise InputError(
'The kie input, {0}, is not one of the currently supported methods, {1}'
.format(kie, supported_kie_methods))
initializeLog(logging.INFO, os.path.join(os.getcwd(), 'RMG.log'))
run(inputFile,
outputdir,
original=original,
maximumIsotopicAtoms=maximumIsotopicAtoms,
useOriginalReactions=useOriginalReactions,
kineticIsotopeEffect=kie)
def main():
args = parseCommandLineArguments()
if args.useOriginalReactions and not args.original:
raise InputError('Cannot use original reactions without a previously run RMG job')
maximumIsotopicAtoms = args.maximumIsotopicAtoms[0]
useOriginalReactions = args.useOriginalReactions
inputFile = args.input
outputdir = os.path.abspath(args.output[0]) if args.output else os.path.abspath('.')
original = os.path.abspath(args.original[0]) if args.original else None
kie = args.kineticIsotopeEffect[0] if args.kineticIsotopeEffect else None
supported_kie_methods = ['simple']
if kie not in supported_kie_methods and kie is not None:
raise InputError('The kie input, {0}, is not one of the currently supported methods, {1}'.format(kie,supported_kie_methods))
initializeLog(logging.INFO, os.path.join(os.getcwd(), 'RMG.log'))
run(inputFile, outputdir, original=original,
maximumIsotopicAtoms=maximumIsotopicAtoms,
useOriginalReactions=useOriginalReactions,
kineticIsotopeEffect = kie)