예제 #1
0
파일: rmg.py 프로젝트: ajalan/RMG-Py
 def loadStates(self, path, statesLibraries=None, depository=True):
     """
     Load the RMG states database from the given `path` on disk, where
     `path` points to the top-level folder of the RMG states database.
     """
     self.states = StatesDatabase()
     self.states.load(path, statesLibraries, depository)
예제 #2
0
파일: rmg.py 프로젝트: ajalan/RMG-Py
 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.forbiddenStructures = ForbiddenStructures()
     self.forbiddenStructures.loadOld(os.path.join(path, 'ForbiddenStructures.txt'))
     self.kinetics = KineticsDatabase()
     self.kinetics.loadOld(path)
     self.states = StatesDatabase()
     self.states.loadOld(path)
예제 #3
0
파일: rmg.py 프로젝트: ajalan/RMG-Py
class RMGDatabase:
    """
    The primary class for working with the RMG database.
    """

    def __init__(self):
        self.thermo = None
        self.forbiddenStructures = None
        self.kinetics = None
        self.states = None
        
        # Store the newly created database in the module.
        global database
        assert database is None, "Should only make one instance of RMGDatabase because it's stored as a module-level variable."
        database = self

    def load(self, path, thermoLibraries=None, reactionLibraries=None, seedMechanisms=None, kineticsDepositories=None, statesLibraries=None, depository=True):
        """
        Load the RMG database from the given `path` on disk, where `path`
        points to the top-level folder of the RMG database. If none of the
        optional arguments are provided, then the entire database will be
        loaded. You can use the optional arguments to specify that only certain
        components of the database be loaded.
        """
        self.loadThermo(os.path.join(path, 'thermo'), thermoLibraries, depository)
        self.loadForbiddenStructures(os.path.join(path, 'forbiddenStructures.py'))
        self.loadKinetics(os.path.join(path, 'kinetics'), reactionLibraries, seedMechanisms, kineticsDepositories)
        self.loadStates(os.path.join(path, 'states'), statesLibraries, depository)

    def loadThermo(self, path, thermoLibraries=None, depository=True):
        """
        Load the RMG thermo database from the given `path` on disk, where
        `path` points to the top-level folder of the RMG thermo database.
        """
        self.thermo = ThermoDatabase()
        self.thermo.load(path, thermoLibraries, depository)

    def loadForbiddenStructures(self, path):
        """
        Load the RMG forbidden structures from the given `path` on disk, where
        `path` points to the forbidden structures file.
        """
        self.forbiddenStructures = ForbiddenStructures()
        self.forbiddenStructures.load(path)

    def loadKinetics(self, path, reactionLibraries=None, seedMechanisms=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 = []
        if reactionLibraries is not None and seedMechanisms is not None:
            kineticsLibraries.extend(seedMechanisms)
            kineticsLibraries.extend(reactionLibraries)
        elif reactionLibraries is not None and seedMechanisms is None:
            kineticsLibraries.extend(reactionLibraries)
        elif reactionLibraries is None and seedMechanisms is not None:
            kineticsLibraries.extend(seedMechanisms)
        else:
            kineticsLibraries = None
            
        self.kinetics = KineticsDatabase()
        self.kinetics.load(path, libraries=kineticsLibraries, depositories=kineticsDepositories)

    def loadStates(self, path, statesLibraries=None, depository=True):
        """
        Load the RMG states database from the given `path` on disk, where
        `path` points to the top-level folder of the RMG states database.
        """
        self.states = StatesDatabase()
        self.states.load(path, statesLibraries, depository)

    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.forbiddenStructures = ForbiddenStructures()
        self.forbiddenStructures.loadOld(os.path.join(path, 'ForbiddenStructures.txt'))
        self.kinetics = KineticsDatabase()
        self.kinetics.loadOld(path)
        self.states = StatesDatabase()
        self.states.loadOld(path)

    def save(self, path):
        """
        Save the RMG database to the given `path` on disk.
        """
        if not os.path.exists(path): os.mkdir(path)
        self.forbiddenStructures.save(os.path.join(path, 'forbiddenStructures.py'))
        self.thermo.save(os.path.join(path, 'thermo'))
        self.kinetics.save(os.path.join(path, 'kinetics'))
        self.states.save(os.path.join(path, 'states'))

    def saveOld(self, path):
        """
        Save the old RMG database to the given `path` on disk.
        """
        if not os.path.exists(path): os.mkdir(path)
        self.thermo.saveOld(path)
        self.forbiddenStructures.saveOld(os.path.join(path, 'ForbiddenStructures.txt'))
        self.kinetics.saveOld(path)
        self.states.saveOld(path)