def loadKinetics(self, path, reactionLibraries=None, seedMechanisms=None, kineticsFamilies=None, kineticsDepositories=None): """ Load the RMG kinetics database from the given `path` on disk, where `path` points to the top-level folder of the RMG kinetics database. """ kineticsLibraries = [] libraryOrder = [] if seedMechanisms is None and reactionLibraries is None: kineticsLibraries = None if seedMechanisms is not None: for library in seedMechanisms: kineticsLibraries.append(library) libraryOrder.append((library, 'Seed')) if reactionLibraries is not None: for library in reactionLibraries: kineticsLibraries.append(library) libraryOrder.append((library, 'Reaction Library')) self.kinetics = KineticsDatabase() self.kinetics.libraryOrder = libraryOrder self.kinetics.load(path, families=kineticsFamilies, libraries=kineticsLibraries, depositories=kineticsDepositories)
def loadOld(self, path): """ Load the old RMG database from the given `path` on disk, where `path` points to the top-level folder of the old RMG database. """ self.thermo = ThermoDatabase() self.thermo.loadOld(path) self.transport = TransportDatabase() #self.transport.loadOld(path) # Currently no loadOld import function available for transport groups self.forbiddenStructures = ForbiddenStructures() self.forbiddenStructures.loadOld( os.path.join(path, 'ForbiddenStructures.txt')) self.kinetics = KineticsDatabase() self.kinetics.loadOld(path) self.statmech = StatmechDatabase() self.statmech.loadOld(path)