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)
