def generate_conditions(self,
reactor_type_list: Type[List[tuple]],
reaction_time_list: Type[List[tuple]],
mol_frac_list: Type[List[dict]],
T0_list: Type[List[tuple]] = None,
P0_list: Type[List[tuple]] = None,
V0_list: Type[List[tuple]] = None,
):
"""
Saves all the reaction conditions.
Args:
reactor_type_list (list): A list of strings specifying the type of supported Cantera reactor:
IdealGasReactor: A constant volume, zero-dimensional reactor for ideal gas mixtures
IdealGasConstPressureReactor: A homogeneous, constant pressure, zero-dimensional reactor for ideal gas mixtures
IdealGasConstPressureTemperatureReactor: A homogenous, constant pressure and constant temperature, zero-dimensional reactor
for ideal gas mixtures (the same as RMG's SimpleReactor)
reaction_time_list (tuple): A tuple object giving the ([list of reaction times], units)
mol_frac_list (list): A list of molfrac dictionaries with species object keys
and mole fraction values
To specify the system for an ideal gas, 2 of the following 3 parameters must be defined:
T0_list (tuple): A tuple giving the ([list of initial temperatures], units)
P0_list (tuple): A tuple giving the ([list of initial pressures], units)
V0_list (tuple): A tuple giving the ([list of initial specific volumes], units)
"""
self.conditions = generate_cantera_conditions(reactor_type_list,
reaction_time_list,
mol_frac_list,
T0_list,
P0_list,
V0_list,
)
def generate_conditions(self, reactor_type_list, reaction_time_list, mol_frac_list,
Tlist=None, Plist=None, Vlist=None):
"""
Creates a list of conditions from from the lists provided.
======================= ====================================================
Argument Description
======================= ====================================================
`reactor_type_list` A list of strings of the cantera reactor type. List of supported types below:
IdealGasReactor: A constant volume, zero-dimensional reactor for ideal gas mixtures
IdealGasConstPressureReactor: A homogeneous, constant pressure, zero-dimensional reactor for ideal gas mixtures
`reaction_time_list` A tuple object giving the ([list of reaction times], units)
`mol_frac_list` A list of molfrac dictionaries with species object keys
and mole fraction values
To specify the system for an ideal gas, you must define 2 of the following 3 parameters:
`T0List` A tuple giving the ([list of initial temperatures], units)
'P0List' A tuple giving the ([list of initial pressures], units)
'V0List' A tuple giving the ([list of initial specific volumes], units)
This saves all the reaction conditions into both the old and new cantera jobs.
"""
# Store the conditions in the observables test case, for bookkeeping
self.conditions = generate_cantera_conditions(reactor_type_list, reaction_time_list, mol_frac_list,
Tlist=Tlist, Plist=Plist, Vlist=Vlist)
# Map the mole fractions dictionaries to species objects from the old and new models
old_mol_frac_list = []
new_mol_frac_list = []
for mol_frac in mol_frac_list:
old_condition = {}
new_condition = {}
old_species_dict = get_rmg_species_from_user_species(list(mol_frac.keys()), self.old_sim.species_list)
new_species_dict = get_rmg_species_from_user_species(list(mol_frac.keys()), self.new_sim.species_list)
for smiles, molfrac in mol_frac.items():
if old_species_dict[smiles] is None:
raise Exception('SMILES {0} was not found in the old model!'.format(smiles))
if new_species_dict[smiles] is None:
raise Exception('SMILES {0} was not found in the new model!'.format(smiles))
old_condition[old_species_dict[smiles]] = molfrac
new_condition[new_species_dict[smiles]] = molfrac
old_mol_frac_list.append(old_condition)
new_mol_frac_list.append(new_condition)
# Generate the conditions in each simulation
self.old_sim.generate_conditions(reactor_type_list, reaction_time_list, old_mol_frac_list,
Tlist=Tlist, Plist=Plist, Vlist=Vlist)
self.new_sim.generate_conditions(reactor_type_list, reaction_time_list, new_mol_frac_list,
Tlist=Tlist, Plist=Plist, Vlist=Vlist)