def getInput(name): """ Returns the RMG input object that corresponds to the parameter name. First, the module level is queried. If this variable is empty, the broadcasted variables are queried. """ global rmg if rmg: if name == 'speciesConstraints': return rmg.speciesConstraints elif name == 'quantumMechanics': return rmg.quantumMechanics else: raise Exception('Unrecognized keyword: {}'.format(name)) else: try: obj = get(name) if obj: return obj else: raise Exception except Exception, e: logging.debug("Did not find a way to obtain the variable for {}.".format(name)) raise e
def getDB(name): """ Returns the RMG database object that corresponds to the parameter name. First, the module level is queried. If this variable is empty, the broadcasted variables are queried. """ global database if database: if name == 'kinetics': return database.kinetics elif name == 'thermo': return database.thermo elif name == 'transport': return database.transport elif name == 'solvation': return database.solvation elif name == 'statmech': return database.statmech elif name == 'forbidden': return database.forbiddenStructures else: raise Exception('Unrecognized database keyword: {}'.format(name)) else: try: db = get(name) if db: return db else: raise Exception except Exception, e: logging.debug("Did not find a way to obtain the broadcasted database for {}.".format(name)) raise e
def retrieveReactions(): """ Reactions can be retrieved either through the global variable 'reactions' if parallel computing is not used. With the use of multiple workers, the reactions are retrieved from the previously broadcasted constant. In any case, the references to the original reactions of the reaction model are assumed to be broken. """ global reactions broadcastedReactions = get('reactions') if broadcastedReactions: reactions = broadcastedReactions return reactions
def retrieveReactions(): """ Reactions can be retrieved either through the global variable 'reactions' if parallel computing is not used. With the use of multiple workers, the reactions are retrieved from the previously broadcasted constant. In any case, the references to the original reactions of the reaction model are assumed to be broken. """ global reactions broadcastedReactions = get('reactions') if broadcastedReactions: reactions = broadcastedReactions return reactions