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) # initialize and load the database as well as any QM settings rmg.loadDatabase() if rmg.quantumMechanics: rmg.quantumMechanics.initialize() # Generate the thermo for all the species and write them to chemkin format as well as # ThermoLibrary format with values for H, S, and Cp's. output = open(os.path.join(rmg.outputDirectory, 'output.txt'),'wb') library = ThermoLibrary(name='Thermo Estimation Library') for species in rmg.initialSpecies: species.generateThermoData(rmg.database, quantumMechanics=rmg.reactionModel.quantumMechanics) library.loadEntry( index = len(library.entries) + 1, label = species.label, molecule = species.molecule[0].toAdjacencyList(), thermo = species.thermo.toThermoData(), shortDesc = species.thermo.comment, ) output.write(writeThermoEntry(species)) output.write('\n') output.close() library.save(os.path.join(rmg.outputDirectory,'ThermoLibrary.py'))
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) # initialize and load the database as well as any QM settings rmg.loadDatabase() if rmg.quantumMechanics: rmg.quantumMechanics.initialize() # Generate the thermo for all the species and write them to chemkin format as well as # ThermoLibrary format with values for H, S, and Cp's. output = open(os.path.join(rmg.outputDirectory, 'output.txt'), 'wb') library = ThermoLibrary(name='Thermo Estimation Library') for species in rmg.initialSpecies: species.generateThermoData( rmg.database, quantumMechanics=rmg.reactionModel.quantumMechanics) library.loadEntry( index=len(library.entries) + 1, label=species.label, molecule=species.molecule[0].toAdjacencyList(), thermo=species.thermo.toThermoData(), shortDesc=species.thermo.comment, ) output.write(writeThermoEntry(species)) output.write('\n') output.close() library.save(os.path.join(rmg.outputDirectory, 'ThermoLibrary.py'))