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
