def execute(inputModelFiles, **kwargs):
try:
wd = kwargs['wd']
except KeyError:
wd = os.getcwd()
transport = kwargs['transport']
outputChemkinFile = os.path.join(wd, 'chem.inp')
outputSpeciesDictionary = os.path.join(wd, 'species_dictionary.txt')
outputTransportFile = os.path.join(wd, 'tran.dat') if transport else None
models = get_models_to_merge(inputModelFiles)
finalModel = combine_models(models)
# Save the merged model to disk
saveChemkinFile(outputChemkinFile, finalModel.species, finalModel.reactions)
saveSpeciesDictionary(outputSpeciesDictionary, finalModel.species)
if transport:
saveTransportFile(outputTransportFile, finalModel.species)
print 'Merged Chemkin file saved to {0}'.format(outputChemkinFile)
print 'Merged species dictionary saved to {0}'.format(outputSpeciesDictionary)
if transport:
print 'Merged transport file saved to {0}'.format(outputTransportFile)
def main(dictionary):
database = RMGDatabase()
database.loadTransport(path=os.path.join(settings['database.directory'],
'transport'),
transportLibraries=None)
speciesDict = loadSpeciesDictionary(dictionary)
saveTransportFile('tran.dat', speciesDict.values())
def execute(inputModelFiles, **kwargs):
try:
wd = kwargs['wd']
except KeyError:
wd = os.getcwd()
transport = kwargs['transport']
outputChemkinFile = os.path.join(wd, 'chem.inp')
outputSpeciesDictionary = os.path.join(wd, 'species_dictionary.txt')
outputTransportFile = os.path.join(wd, 'tran.dat') if transport else None
# Load the models to merge
models = []
for chemkin, speciesPath, transportPath in inputModelFiles:
print 'Loading model #{0:d}...'.format(len(models) + 1)
model = ReactionModel()
model.species, model.reactions = loadChemkinFile(
chemkin, speciesPath, transportPath=transportPath)
models.append(model)
finalModel = ReactionModel()
for i, model in enumerate(models):
print 'Ignoring common species and reactions from model #{0:d}...'.format(
i + 1)
Nspec0 = len(finalModel.species)
Nrxn0 = len(finalModel.reactions)
finalModel = finalModel.merge(model)
Nspec = len(finalModel.species)
Nrxn = len(finalModel.reactions)
print 'Added {1:d} out of {2:d} ({3:.1f}%) unique species from model #{0:d}.'.format(
i + 1, Nspec - Nspec0, len(model.species),
(Nspec - Nspec0) * 100. / len(model.species))
print 'Added {1:d} out of {2:d} ({3:.1f}%) unique reactions from model #{0:d}.'.format(
i + 1, Nrxn - Nrxn0, len(model.reactions),
(Nrxn - Nrxn0) * 100. / len(model.reactions))
print 'The merged model has {0:d} species and {1:d} reactions'.format(
len(finalModel.species), len(finalModel.reactions))
# Save the merged model to disk
saveChemkinFile(outputChemkinFile, finalModel.species,
finalModel.reactions)
saveSpeciesDictionary(outputSpeciesDictionary, finalModel.species)
if transport:
saveTransportFile(outputTransportFile, finalModel.species)
print 'Merged Chemkin file saved to {0}'.format(outputChemkinFile)
print 'Merged species dictionary saved to {0}'.format(
outputSpeciesDictionary)
if transport:
print 'Merged transport file saved to {0}'.format(outputTransportFile)
def execute(inputModelFiles, **kwargs):
try:
wd = kwargs['wd']
except KeyError:
wd = os.getcwd()
transport = kwargs['transport']
outputChemkinFile = os.path.join(wd, 'chem.inp')
outputSpeciesDictionary = os.path.join(wd, 'species_dictionary.txt')
outputTransportFile = os.path.join(wd, 'tran.dat') if transport else None
# Load the models to merge
models = []
for chemkin, speciesPath, transportPath in inputModelFiles:
print 'Loading model #{0:d}...'.format(len(models)+1)
model = ReactionModel()
model.species, model.reactions = loadChemkinFile(chemkin, speciesPath, transportPath=transportPath)
models.append(model)
finalModel = ReactionModel()
for i, model in enumerate(models):
print 'Ignoring common species and reactions from model #{0:d}...'.format(i+1)
Nspec0 = len(finalModel.species)
Nrxn0 = len(finalModel.reactions)
finalModel = finalModel.merge(model)
Nspec = len(finalModel.species)
Nrxn = len(finalModel.reactions)
print 'Added {1:d} out of {2:d} ({3:.1f}%) unique species from model #{0:d}.'.format(i+1, Nspec - Nspec0, len(model.species), (Nspec - Nspec0) * 100. / len(model.species))
print 'Added {1:d} out of {2:d} ({3:.1f}%) unique reactions from model #{0:d}.'.format(i+1, Nrxn - Nrxn0, len(model.reactions), (Nrxn - Nrxn0) * 100. / len(model.reactions))
print 'The merged model has {0:d} species and {1:d} reactions'.format(len(finalModel.species), len(finalModel.reactions))
# Save the merged model to disk
saveChemkinFile(outputChemkinFile, finalModel.species, finalModel.reactions)
saveSpeciesDictionary(outputSpeciesDictionary, finalModel.species)
if transport:
saveTransportFile(outputTransportFile, finalModel.species)
print 'Merged Chemkin file saved to {0}'.format(outputChemkinFile)
print 'Merged species dictionary saved to {0}'.format(outputSpeciesDictionary)
if transport:
print 'Merged transport file saved to {0}'.format(outputTransportFile)
for i, model in enumerate(models):
print 'Ignoring common species and reactions from model #{0:d}...'.format(
i + 1)
Nspec0 = len(finalModel.species)
Nrxn0 = len(finalModel.reactions)
finalModel = finalModel.merge(model)
Nspec = len(finalModel.species)
Nrxn = len(finalModel.reactions)
print 'Added {1:d} out of {2:d} ({3:.1f}%) unique species from model #{0:d}.'.format(
i + 1, Nspec - Nspec0, len(model.species),
(Nspec - Nspec0) * 100. / len(model.species))
print 'Added {1:d} out of {2:d} ({3:.1f}%) unique reactions from model #{0:d}.'.format(
i + 1, Nrxn - Nrxn0, len(model.reactions),
(Nrxn - Nrxn0) * 100. / len(model.reactions))
print 'The merged model has {0:d} species and {1:d} reactions'.format(
len(finalModel.species), len(finalModel.reactions))
# Save the merged model to disk
saveChemkinFile(outputChemkinFile, finalModel.species,
finalModel.reactions)
saveSpeciesDictionary(outputSpeciesDictionary, finalModel.species)
if transport:
saveTransportFile(outputTransportFile, finalModel.species)
print 'Merged Chemkin file saved to {0}'.format(outputChemkinFile)
print 'Merged species dictionary saved to {0}'.format(
outputSpeciesDictionary)
if transport:
print 'Merged transport file saved to {0}'.format(outputTransportFile)
models = []
for chemkin, speciesPath, transportPath in inputModelFiles:
print 'Loading model #{0:d}...'.format(len(models)+1)
model = ReactionModel()
model.species, model.reactions = loadChemkinFile(chemkin, speciesPath, transportPath=transportPath)
models.append(model)
finalModel = ReactionModel()
for i, model in enumerate(models):
print 'Ignoring common species and reactions from model #{0:d}...'.format(i+1)
Nspec0 = len(finalModel.species)
Nrxn0 = len(finalModel.reactions)
finalModel = finalModel.merge(model)
Nspec = len(finalModel.species)
Nrxn = len(finalModel.reactions)
print 'Added {1:d} out of {2:d} ({3:.1f}%) unique species from model #{0:d}.'.format(i+1, Nspec - Nspec0, len(model.species), (Nspec - Nspec0) * 100. / len(model.species))
print 'Added {1:d} out of {2:d} ({3:.1f}%) unique reactions from model #{0:d}.'.format(i+1, Nrxn - Nrxn0, len(model.reactions), (Nrxn - Nrxn0) * 100. / len(model.reactions))
print 'The merged model has {0:d} species and {1:d} reactions'.format(len(finalModel.species), len(finalModel.reactions))
# Save the merged model to disk
saveChemkinFile(outputChemkinFile, finalModel.species, finalModel.reactions)
saveSpeciesDictionary(outputSpeciesDictionary, finalModel.species)
if transport:
saveTransportFile(outputTransportFile, finalModel.species)
print 'Merged Chemkin file saved to {0}'.format(outputChemkinFile)
print 'Merged species dictionary saved to {0}'.format(outputSpeciesDictionary)
if transport:
print 'Merged transport file saved to {0}'.format(outputTransportFile)
