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 runIgnitionReactionSensitivity(runChemkinJob, inputFile, dictionaryFile):
"""
Supply a runChemkinJob python function which returns the ignition delay with a
chemkin file input. This will run finite difference reaction sensitivities and
save them to a csv file.
"""
from rmgpy.chemkin import loadChemkinFile, saveChemkinFile
speciesList, reactionList = loadChemkinFile(inputFile,
dictionaryPath=dictionaryFile,
readComments=False)
num_reactions = len(reactionList)
factor_high = 1.05
factor_low = 1. / factor_high
worksheet = csv.writer(file('ignition_rxn_sensitivity.csv', 'w'))
worksheet.writerow([
'Index', 'Reaction', 'd[ln k]', 'tau_high', 'tau_low',
'd[ln tau]/d[ln k]'
])
print 'Running reaction sensitivity analysis using finite differences...'
for index, reaction in enumerate(reactionList):
rxn_index = index + 1
rxn_string = reaction.toChemkin(kinetics=False)
print 'At reaction {0} of {1}. {2}'.format(rxn_index, num_reactions,
rxn_string)
reaction.kinetics.changeRate(factor_high)
saveChemkinFile('chem_temp.inp',
speciesList,
reactionList,
verbose=False)
tau_high = runChemkinJob('chem_temp.inp')
reaction.kinetics.changeRate(1. / factor_high) # reset the kinetics
reaction.kinetics.changeRate(factor_low)
saveChemkinFile('chem_temp.inp',
speciesList,
reactionList,
verbose=False)
tau_low = runChemkinJob('chem_temp.inp')
reaction.kinetics.changeRate(1. / factor_low) # reset the kinetics
if tau_high != 0 and tau_low != 0:
sens = numpy.log(tau_high / tau_low) / numpy.log(
factor_high / factor_low)
else:
sens = 0
worksheet.writerow([
rxn_index, rxn_string,
numpy.log(factor_high / factor_low), tau_high, tau_low, sens
])
def writeModel(rmg, chemkin_name='chem_reduced.inp'):
"""
Writes the reduced reaction model to a chemkin compatible files.
"""
logging.info('Writing reduced model to {}'.format(chemkin_name))
speciesList = rmg.reactionModel.core.species
rxnList = rmg.reactionModel.core.reactions
path = os.path.join(os.getcwd(), chemkin_name)
saveChemkinFile(path, speciesList, rxnList, verbose = True, checkForDuplicates=True)
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 runIgnitionThermoSensitivity(runChemkinJob, inputFile, dictionaryFile):
"""
Supply a runChemkinJob python function which returns the ignition delay with a
chemkin file input. This will run finite difference sensitivities to enthalpies and
save them to a csv file.
"""
from rmgpy.chemkin import loadChemkinFile, saveChemkinFile, getSpeciesIdentifier
from rmgpy.quantity import Quantity
speciesList, reactionList = loadChemkinFile(inputFile,
dictionaryPath=dictionaryFile,
readComments=False)
num_species = len(speciesList)
deltaH = Quantity(0.5, 'kcal/mol').value_si
worksheet = csv.writer(file('ignition_thermo_sensitivity.csv', 'w'))
worksheet.writerow([
'Species', 'd[del H] (kcal/mol)', 'tau_high', 'tau_low',
'd[ln tau]/d[del H]'
])
print 'Running thermo sensitivity analysis using finite differences...'
for index, species in enumerate(speciesList):
species_index = index + 1
species_string = getSpeciesIdentifier(species)
print 'At species {0} of {1}. {2}'.format(species_index, num_species,
species_string)
species.thermo.changeBaseEnthalpy(deltaH)
saveChemkinFile('chem_temp.inp',
speciesList,
reactionList,
verbose=False)
tau_high = runChemkinJob('chem_temp.inp')
species.thermo.changeBaseEnthalpy(-deltaH) # reset the thermo
species.thermo.changeBaseEnthalpy(-deltaH)
saveChemkinFile('chem_temp.inp',
speciesList,
reactionList,
verbose=False)
tau_low = runChemkinJob('chem_temp.inp')
species.thermo.changeBaseEnthalpy(deltaH) # reset the kinetics
if tau_high != 0 and tau_low != 0:
sens = numpy.log(tau_high / tau_low) / (2 * deltaH)
else:
sens = 0
worksheet.writerow([species_string, '1', tau_high, tau_low, sens])
def writeModel(rmg, chemkin_name='chem_reduced.inp'):
"""
Writes the reduced reaction model to a chemkin compatible files.
"""
logging.info('Writing reduced model to {}'.format(chemkin_name))
speciesList = rmg.reactionModel.core.species
rxnList = rmg.reactionModel.core.reactions
path = os.path.join(os.getcwd(), chemkin_name)
saveChemkinFile(path,
speciesList,
rxnList,
verbose=True,
checkForDuplicates=True)
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 runThermoEstimator(inputFile, library_flag):
"""
Estimate thermo for a list of species using RMG and the settings chosen inside a thermo input file.
"""
rmg = RMG()
rmg.loadThermoInput(inputFile)
rmg.database = RMGDatabase()
path = os.path.join(settings['database.directory'])
# forbidden structure loading
rmg.database.loadThermo(os.path.join(path, 'thermo'),
rmg.thermoLibraries,
depository=False)
if rmg.solvent:
rmg.database.loadSolvation(os.path.join(path, 'solvation'))
Species.solventData = rmg.database.solvation.getSolventData(
rmg.solvent)
Species.solventName = rmg.solvent
for species in rmg.initialSpecies:
submit(species)
if library_flag:
library = ThermoLibrary(name='Thermo Estimation Library')
for species in rmg.initialSpecies:
library.loadEntry(
index=len(library.entries) + 1,
label=species.label,
molecule=species.molecule[0].toAdjacencyList(),
thermo=species.getThermoData().toThermoData(),
shortDesc=species.getThermoData().comment,
)
library.save(os.path.join(rmg.outputDirectory, 'ThermoLibrary.py'))
# Save the thermo data to chemkin format output files and dictionary, with no reactions
saveChemkinFile(os.path.join(rmg.outputDirectory, 'chem_annotated.inp'),
species=rmg.initialSpecies,
reactions=[])
saveSpeciesDictionary(os.path.join(rmg.outputDirectory,
'species_dictionary.txt'),
species=rmg.initialSpecies)
def runIgnitionReactionSensitivity(runChemkinJob, inputFile, dictionaryFile):
"""
Supply a runChemkinJob python function which returns the ignition delay with a
chemkin file input. This will run finite difference reaction sensitivities and
save them to a csv file.
"""
from rmgpy.chemkin import loadChemkinFile, saveChemkinFile
speciesList, reactionList = loadChemkinFile(inputFile, dictionaryPath = dictionaryFile, readComments = False)
num_reactions = len(reactionList)
factor_high = 1.05
factor_low = 1. / factor_high
worksheet = csv.writer(file('ignition_rxn_sensitivity.csv', 'w'))
worksheet.writerow(['Index', 'Reaction', 'd[ln k]','tau_high','tau_low','d[ln tau]/d[ln k]'])
logging.info('Running reaction sensitivity analysis using finite differences...')
for index, reaction in enumerate(reactionList):
rxn_index = index + 1
rxn_string = reaction.toChemkin(kinetics = False)
logging.info('At reaction {0} of {1}. {2}'.format(rxn_index, num_reactions, rxn_string))
reaction.kinetics.changeRate(factor_high)
saveChemkinFile('chem_temp.inp', speciesList, reactionList, verbose = False)
tau_high = runChemkinJob('chem_temp.inp')
reaction.kinetics.changeRate(1./factor_high) # reset the kinetics
reaction.kinetics.changeRate(factor_low)
saveChemkinFile('chem_temp.inp', speciesList, reactionList, verbose = False)
tau_low = runChemkinJob('chem_temp.inp')
reaction.kinetics.changeRate(1./factor_low) # reset the kinetics
if tau_high != 0 and tau_low != 0:
sens = numpy.log(tau_high / tau_low) / numpy.log(factor_high / factor_low)
else:
sens = 0
worksheet.writerow([rxn_index, rxn_string, numpy.log(factor_high / factor_low), tau_high, tau_low, sens])
def runIgnitionThermoSensitivity(runChemkinJob, inputFile, dictionaryFile):
"""
Supply a runChemkinJob python function which returns the ignition delay with a
chemkin file input. This will run finite difference sensitivities to enthalpies and
save them to a csv file.
"""
from rmgpy.chemkin import loadChemkinFile, saveChemkinFile, getSpeciesIdentifier
from rmgpy.quantity import Quantity
speciesList, reactionList = loadChemkinFile(inputFile, dictionaryPath = dictionaryFile, readComments = False)
num_species = len(speciesList)
deltaH = Quantity(0.5, 'kcal/mol').value_si
worksheet = csv.writer(file('ignition_thermo_sensitivity.csv', 'w'))
worksheet.writerow(['Species', 'd[del H] (kcal/mol)', 'tau_high', 'tau_low', 'd[ln tau]/d[del H]'])
logging.info('Running thermo sensitivity analysis using finite differences...')
for index, species in enumerate(speciesList):
species_index = index + 1
species_string = getSpeciesIdentifier(species)
logging.info('At species {0} of {1}. {2}'.format(species_index, num_species, species_string))
species.thermo.changeBaseEnthalpy(deltaH)
saveChemkinFile('chem_temp.inp', speciesList, reactionList, verbose = False)
tau_high = runChemkinJob('chem_temp.inp')
species.thermo.changeBaseEnthalpy(-deltaH) # reset the thermo
species.thermo.changeBaseEnthalpy(-deltaH)
saveChemkinFile('chem_temp.inp', speciesList, reactionList, verbose = False)
tau_low = runChemkinJob('chem_temp.inp')
species.thermo.changeBaseEnthalpy(deltaH) # reset the kinetics
if tau_high != 0 and tau_low != 0:
sens = numpy.log(tau_high / tau_low) / (2 * deltaH)
else:
sens = 0
worksheet.writerow([species_string, '1', tau_high, tau_low, sens])
def runThermoEstimator(inputFile):
"""
Estimate thermo for a list of species using RMG and the settings chosen inside a thermo input file.
"""
rmg = RMG()
rmg.loadThermoInput(inputFile)
rmg.database = RMGDatabase()
path = os.path.join(settings['database.directory'])
# forbidden structure loading
rmg.database.loadThermo(os.path.join(path, 'thermo'), rmg.thermoLibraries, depository=False)
if rmg.solvent:
rmg.database.loadSolvation(os.path.join(path, 'solvation'))
Species.solventData = rmg.database.solvation.getSolventData(rmg.solvent)
Species.solventName = rmg.solvent
for species in rmg.initialSpecies:
submit(species)
# library = ThermoLibrary(name='Thermo Estimation Library')
# for spc in rmg.initialSpecies:
# library.loadEntry(
# index = len(library.entries) + 1,
# label = species.label,
# molecule = species.molecule[0].toAdjacencyList(),
# thermo = species.getThermoData().toThermoData(),
# shortDesc = species.getThermoData().comment,
# )
# library.save(os.path.join(rmg.outputDirectory,'ThermoLibrary.py'))
# Save the thermo data to chemkin format output files and dictionary, with no reactions
saveChemkinFile(os.path.join(rmg.outputDirectory, 'chem_annotated.inp'), species=rmg.initialSpecies, reactions=[])
saveSpeciesDictionary(os.path.join(rmg.outputDirectory, 'species_dictionary.txt'), species=rmg.initialSpecies)
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)
allSpecies = []
speciesIndices = [[] for i in range(len(models))]
for i, model in enumerate(models):
speciesIndices[i] = []
for j, species in enumerate(model.species):
for index, species0 in enumerate(allSpecies):
if species0.isIsomorphic(species):
speciesIndices[i].append(index)
break;
else:
allSpecies.append(species)
speciesIndices[i].append(allSpecies.index(species))
# Reassign species names and labels according to the list of all species in all models
# We must retain the original thermochemistry
for i, model in enumerate(models):
for j, species in enumerate(model.species):
index = speciesIndices[i][j]
species.label = allSpecies[index].label
species.index = allSpecies[index].index
# Resave the models
saveChemkinFile('chem{0}.inp'.format(i+1), model.species, model.reactions)
saveSpeciesDictionary('species_dictionary{0}.txt'.format(i+1), model.species)
print 'Saving of new models with consistent names is complete!'
)
reactionList.append(library_reaction)
speciesList = []
index = 0
speciesDict = kineticLibrary.getSpecies(
os.path.join(settings["database.directory"], "kinetics", "libraries", libraryName, "dictionary.txt")
)
for spec in speciesDict.values():
index = index + 1
species = Species(molecule=spec.molecule)
species.getThermoData()
species.index = index
speciesList.append(species)
for reaction in reactionList:
for reactant in reaction.reactants:
for spec in speciesList:
if reactant.isIsomorphic(spec):
reactant.index = spec.index
spec.label = reactant.label
for product in reaction.products:
for spec in speciesList:
if product.isIsomorphic(spec):
product.index = spec.index
spec.label = product.label
print "Saving the chem.inp and species_dictionary.txt to local directory"
saveChemkinFile("chem.inp", speciesList, reactionList)
saveSpeciesDictionary("species_dictionary.txt", speciesList)
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)
# Load the models to merge
models = []
for chemkin, speciesDict in zip(args.files[0::2], args.files[1::2]):
print 'Loading model #{0:d}...'.format(len(models)+1)
model = ReactionModel()
model.species, model.reactions = loadChemkinFile(chemkin, speciesDict)
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)
print 'Merged Chemkin file saved to {0}'.format(outputChemkinFile)
print 'Merged species dictionary saved to {0}'.format(outputSpeciesDictionary)
def main():
fuelName = 'test'
chemFile = 'chem_' + fuelName
spcFile = 'spc_' + fuelName + '.txt'
outputChemkinFile = chemFile + '_delete_DupThirdBodyRXNs.inp'
chemFile += '.inp'
model = ReactionModel()
model.species, model.reactions = loadChemkinFile(chemFile, spcFile)
# Delete redundant third body reactions
thirdBodyRXNs = []
deleteRedundantThirdBodyRXNs = []
duplicateEndoRXNs = []
for rxn in model.reactions:
if isinstance(rxn.kinetics, ThirdBody):
thirdBodyRXNs.append(rxn)
for rxnThirdBody in thirdBodyRXNs:
for rxnTest in model.reactions:
if rxnThirdBody.index != rxnTest.index:
if checkSpecificFormThirdBodyRXN(rxnThirdBody, rxnTest):
deleteRedundantThirdBodyRXNs.append(rxnTest)
# Delete duplicate reactions caused by Intra_R_Add_Endocyclic and Intra_R_Add_Exocyclic
# Delete the endo one.
for rxn1 in [
rxn for rxn in model.reactions
if rxn.duplicate == True and rxn.family == 'Intra_R_Add_Exocyclic'
]:
for rxn2 in [
rxn for rxn in model.reactions if rxn.duplicate == True
and rxn.family == 'Intra_R_Add_Endocyclic'
]:
if rxn1.index != rxn2.index and rxn1.isIsomorphic(
rxn2, eitherDirection=True):
duplicateEndoRXNs.append(rxn2)
rxn1.duplicate = False
print '--------------------------------------------'
print 'The following {0} redundant third body reactions will be removed from the original model:'.format(
len(deleteRedundantThirdBodyRXNs))
for rxn in deleteRedundantThirdBodyRXNs:
print rxn
print '--------------------------------------------'
print 'The following {0} duplicated Intra_R_Add_Endocyclic reactions will be removed from the original model:'.format(
len(duplicateEndoRXNs))
for rxn in duplicateEndoRXNs:
print rxn
print '--------------------------------------------'
print 'The original model has {0} rxns'.format(len(model.reactions))
for rxn in deleteRedundantThirdBodyRXNs + duplicateEndoRXNs:
model.reactions.remove(rxn)
print 'The final model has {0} rxns'.format(len(model.reactions))
print 'Save the final model into chemkin file...'
saveChemkinFile(outputChemkinFile, model.species, model.reactions)
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)
allSpecies = []
speciesIndices = [[] for i in range(len(models))]
for i, model in enumerate(models):
speciesIndices[i] = []
for j, species in enumerate(model.species):
for index, species0 in enumerate(allSpecies):
if species0.isIsomorphic(species):
speciesIndices[i].append(index)
break;
else:
allSpecies.append(species)
speciesIndices[i].append(allSpecies.index(species))
# Reassign species names and labels according to the list of all species in all models
# We must retain the original thermochemistry
for i, model in enumerate(models):
for j, species in enumerate(model.species):
index = speciesIndices[i][j]
species.label = allSpecies[index].label
species.index = allSpecies[index].index
# Resave the models
saveChemkinFile('chem{0}.inp'.format(i+1), model.species, model.reactions)
saveSpeciesDictionary('species_dictionary{0}.txt'.format(i+1), model.species)
print 'Saving of new models with consistent names is complete!'
reaction.kinetics = entry.data
reactionList.append(reaction)
speciesList = []
index = 0
speciesDict = kineticLibrary.getSpecies(
os.path.join(settings['database.directory'], 'kinetics', 'libraries',
libraryName, 'dictionary.txt'))
for spec in speciesDict.values():
index = index + 1
species = Species(molecule=spec.molecule)
species.generateThermoData(database)
species.index = index
speciesList.append(species)
for reaction in reactionList:
for reactant in reaction.reactants:
for spec in speciesList:
if reactant.isIsomorphic(spec):
reactant.index = spec.index
spec.label = reactant.label
for product in reaction.products:
for spec in speciesList:
if product.isIsomorphic(spec):
product.index = spec.index
spec.label = product.label
print 'Saving the chem.inp and species_dictionary.txt to local directory'
saveChemkinFile('chem.inp', speciesList, reactionList)
saveSpeciesDictionary('species_dictionary.txt', speciesList)
reaction.kinetics = entry.data
reactionList.append(reaction)
speciesList = []
index = 0
for spec in kineticLibrary.getSpecies().values():
index = index + 1
species = Species(molecule = spec.molecule)
species.generateThermoData(database)
species.index = index
speciesList.append(species)
for reaction in reactionList:
for reactant in reaction.reactants:
for spec in speciesList:
if reactant.isIsomorphic(spec):
reactant.index = spec.index
spec.label = reactant.label
for product in reaction.products:
for spec in speciesList:
if product.isIsomorphic(spec):
product.index = spec.index
spec.label = product.label
print 'Saving the chem.inp and species_dictionary.txt to local directory'
saveChemkinFile('chem.inp', speciesList, reactionList)
saveSpeciesDictionary('species_dictionary.txt', speciesList)
