def test_perturbed_inert(self):
c = cs.CellSize()
pert = 3
pert_frac = 0.01
inert = 'AR'
test = c(base_mechanism='Mevel2017.cti',
initial_temp=300,
initial_press=101325,
fuel='H2',
oxidizer='O2',
equivalence=1,
diluent='AR',
diluent_mol_frac=0.02,
cj_speed=2834.9809153464994,
perturbed_reaction=pert,
perturbation_fraction=pert_frac,
inert=inert)
gas = ct.Solution(self.mechanism)
rxns = [
rxn for rxn in gas.reactions()
if inert not in rxn.reactants or inert not in rxn.products
]
checks = [c.base_gas.n_reactions == len(rxns)]
checks += [
rxn0 == rxn1 for rxn0, rxn1 in zip(rxns, c.base_gas.reactions())
]
def test_build_gas_no_dilution(self):
c = cs.CellSize()
undiluted = {'H2': 2 / 3, 'O2': 1 / 3}
# should not dilute with diluent=None
c.mechanism = 'Mevel2017.cti'
c.initial_temp = self.init_temp
c.initial_press = self.init_press
c.fuel = 'H2'
c.oxidizer = 'O2'
c.inert = None
c.equivalence = 1
c.diluent = None
c.diluent_mol_frac = 0.5
c.perturbed_reaction = -1
test = c._build_gas_object().mole_fraction_dict()
check_none = [
np.isclose(undiluted[key], value) for key, value in test.items()
]
# should not dilute with diluent_mol_frac=0
c.diluent = 'AR'
c.diluent_mol_frac = 0
test = c._build_gas_object().mole_fraction_dict()
check_zero = [
np.isclose(undiluted[key], value) for key, value in test.items()
]
assert all([check_none, check_zero])
def test_build_gas_with_dilution(self):
c = cs.CellSize()
c.mechanism = 'Mevel2017.cti'
c.initial_temp = self.init_temp
c.initial_press = self.init_press
c.fuel = 'H2'
c.oxidizer = 'O2'
c.inert = None
c.equivalence = 1
c.diluent = 'AR'
c.diluent_mol_frac = 0.1
c.perturbed_reaction = -1
test = c._build_gas_object().mole_fraction_dict()
check = [
np.isclose(test['H2'] / test['O2'], 2),
np.isclose(test['AR'], 0.1)
]
assert all(check)
def test_cell_sizes(self):
c = cs.CellSize()
test = c(base_mechanism=self.mechanism,
initial_temp=self.init_temp,
initial_press=self.init_press,
fuel='H2',
oxidizer='O2:1, N2:3.76',
equivalence=1,
diluent='None',
diluent_mol_frac=0,
cj_speed=self.cj_speed)
assert (all(
[[
abs(cell - test[correlation]) / cell < relTol
for correlation, cell in self.original_cell_sizes.items()
],
[
abs(cell - test[correlation]) < absTol
for correlation, cell in self.original_cell_sizes.items()
]]))
def test_induction_lengths(self):
c = cs.CellSize()
c(base_mechanism=self.mechanism,
initial_temp=self.init_temp,
initial_press=self.init_press,
fuel='H2',
oxidizer='O2:1, N2:3.76',
equivalence=1,
diluent='None',
diluent_mol_frac=0,
cj_speed=self.cj_speed)
assert (all([[
abs(length - c.induction_length[correlation]) / length < relTol
for correlation, length in self.original_induction_lengths.items()
],
[
abs(length - c.induction_length[correlation]) < absTol
for correlation, length in
self.original_induction_lengths.items()
]]))
def test_perturbed_diluted(self):
c = cs.CellSize()
pert = 3
pert_frac = 0.01
c(base_mechanism='Mevel2017.cti',
initial_temp=300,
initial_press=101325,
fuel='H2',
oxidizer='O2',
equivalence=1,
diluent='AR',
diluent_mol_frac=0.02,
cj_speed=2834.9809153464994,
perturbed_reaction=pert,
perturbation_fraction=pert_frac)
n_rxns = c.base_gas.n_reactions
correct_multipliers = np.ones(n_rxns)
correct_multipliers[pert] = 1 + pert_frac
multipliers = [c.base_gas.multiplier(i) for i in range(n_rxns)]
assert np.allclose(multipliers, correct_multipliers)
def test_perturbed(self):
c = cs.CellSize()
pert = 3
pert_frac = 0.01
c(base_mechanism=self.mechanism,
initial_temp=self.init_temp,
initial_press=self.init_press,
fuel='H2',
oxidizer='O2:1, N2:3.76',
equivalence=1,
diluent=None,
diluent_mol_frac=0,
cj_speed=self.cj_speed,
perturbed_reaction=pert,
perturbation_fraction=pert_frac)
n_rxns = c.base_gas.n_reactions
correct_multipliers = np.ones(n_rxns)
correct_multipliers[pert] = 1 + pert_frac
multipliers = [c.base_gas.multiplier(i) for i in range(n_rxns)]
assert np.allclose(multipliers, correct_multipliers)
def perform_study(mech, init_temp, init_press, equivalence, fuel, oxidizer,
diluent, diluent_mol_frac, inert, perturbation_fraction,
perturbed_reaction_no, db_lock):
CellSize = cell_size.CellSize()
gas = cell_size.solution_with_inerts(mech, inert)
gas.TP = init_temp, init_press
gas.set_equivalence_ratio(equivalence, fuel, oxidizer)
db_name = 'sensitivity.sqlite'
table_name = 'data'
current_table = db.Table(database=db_name, table_name=table_name)
with db_lock:
# check for stored cj speed
stored_cj = check_stored_base_cj_speed(
table=current_table,
mechanism=mech,
initial_temp=init_temp,
initial_press=init_press,
fuel=fuel,
oxidizer=oxidizer,
equivalence=equivalence,
diluent=diluent,
diluent_mol_frac=diluent_mol_frac,
inert=inert)
if not stored_cj:
# calculate and store cj speed
cj_speed = sd.postshock.CJspeed(P1=init_press,
T1=init_temp,
q=gas.mole_fraction_dict(),
mech=mech)
rxn_table_id = current_table.store_test_row(
mechanism=mech,
initial_temp=init_temp,
initial_press=init_press,
fuel=fuel,
oxidizer=oxidizer,
equivalence=equivalence,
diluent=diluent,
diluent_mol_frac=diluent_mol_frac,
inert=inert,
cj_speed=cj_speed,
ind_len_west=0,
ind_len_gav=0,
ind_len_ng=0,
cell_size_west=0,
cell_size_gav=0,
cell_size_ng=0,
overwrite_existing=False)
else:
# stored cj speed exists
current_data = current_table.fetch_test_rows(
mechanism=mech,
initial_temp=init_temp,
initial_press=init_press,
fuel=fuel,
oxidizer=oxidizer,
equivalence=equivalence,
diluent=diluent,
diluent_mol_frac=diluent_mol_frac,
inert=inert)
[rxn_table_id] = current_data['rxn_table_id']
[cj_speed] = current_data['cj_speed']
del current_data
del stored_cj
# check for stored base reaction data
stored_rxns = current_table.check_for_stored_base_data(rxn_table_id)
if not stored_rxns:
current_table.store_base_rxn_table(rxn_table_id=rxn_table_id,
gas=gas)
del stored_rxns
stored_base_calcs = check_stored_base_calcs(
table=current_table,
mechanism=mech,
initial_temp=init_temp,
initial_press=init_press,
fuel=fuel,
oxidizer=oxidizer,
equivalence=equivalence,
diluent=diluent,
diluent_mol_frac=diluent_mol_frac,
inert=inert)
if not stored_base_calcs:
# calculate base cell size
base_cell_calcs = CellSize(
base_mechanism=mech,
cj_speed=cj_speed,
initial_temp=init_temp,
initial_press=init_press,
fuel=fuel,
oxidizer=oxidizer,
equivalence=equivalence,
diluent=diluent,
diluent_mol_frac=diluent_mol_frac,
inert=inert,
)
base_ind_len = CellSize.induction_length
current_table.store_test_row(
mechanism=mech,
initial_temp=init_temp,
initial_press=init_press,
fuel=fuel,
oxidizer=oxidizer,
equivalence=equivalence,
diluent=diluent,
diluent_mol_frac=diluent_mol_frac,
inert=inert,
cj_speed=cj_speed,
ind_len_west=base_ind_len['Westbrook'],
ind_len_gav=base_ind_len['Gavrikov'],
ind_len_ng=base_ind_len['Ng'],
cell_size_west=base_cell_calcs['Westbrook'],
cell_size_gav=base_cell_calcs['Gavrikov'],
cell_size_ng=base_cell_calcs['Ng'],
overwrite_existing=True)
else:
# look up base calcs from db
current_data = current_table.fetch_test_rows(
mechanism=mech,
initial_temp=init_temp,
initial_press=init_press,
fuel=fuel,
oxidizer=oxidizer,
equivalence=equivalence,
diluent=diluent,
diluent_mol_frac=diluent_mol_frac,
inert=inert)
base_ind_len = {
'Westbrook': current_data['ind_len_west'][0],
'Gavrikov': current_data['ind_len_gav'][0],
'Ng': current_data['ind_len_ng'][0],
}
base_cell_calcs = {
'Westbrook': current_data['cell_size_west'][0],
'Gavrikov': current_data['cell_size_gav'][0],
'Ng': current_data['cell_size_ng'][0],
}
del current_data
del stored_base_calcs
# calculate perturbed cell size
pert_cell_calcs = CellSize(base_mechanism=mech,
cj_speed=cj_speed,
initial_temp=init_temp,
initial_press=init_press,
fuel=fuel,
oxidizer=oxidizer,
equivalence=equivalence,
diluent=diluent,
diluent_mol_frac=diluent_mol_frac,
inert=inert,
perturbed_reaction=perturbed_reaction_no)
pert_ind_len = CellSize.induction_length
# calculate sensitivities
sens_ind_len_west = (pert_ind_len['Westbrook'] -
base_ind_len['Westbrook']) / \
(base_ind_len['Westbrook'] * perturbation_fraction)
sens_cell_size_west = (pert_cell_calcs['Westbrook'] -
base_cell_calcs['Westbrook']) / \
(base_cell_calcs['Westbrook'] * perturbation_fraction)
sens_ind_len_gav = (pert_ind_len['Gavrikov'] -
base_ind_len['Gavrikov']) / \
(base_ind_len['Gavrikov'] * perturbation_fraction)
sens_cell_size_gav = (pert_cell_calcs['Gavrikov'] -
base_cell_calcs['Gavrikov']) / \
(base_cell_calcs['Gavrikov'] * perturbation_fraction)
sens_ind_len_ng = (pert_ind_len['Ng'] -
base_ind_len['Ng']) / \
(base_ind_len['Ng'] * perturbation_fraction)
sens_cell_size_ng = (pert_cell_calcs['Ng'] -
base_cell_calcs['Ng']) / \
(base_cell_calcs['Ng'] * perturbation_fraction)
with db_lock:
current_table.store_perturbed_row(
rxn_table_id=rxn_table_id,
rxn_no=perturbed_reaction_no,
rxn=CellSize.base_gas.reaction_equation(perturbed_reaction_no),
k_i=CellSize.base_gas.
forward_rate_constants[perturbed_reaction_no],
ind_len_west=pert_ind_len['Westbrook'],
ind_len_gav=pert_ind_len['Gavrikov'],
ind_len_ng=pert_ind_len['Ng'],
cell_size_west=pert_cell_calcs['Westbrook'],
cell_size_gav=pert_cell_calcs['Gavrikov'],
cell_size_ng=pert_cell_calcs['Ng'],
sens_ind_len_west=sens_ind_len_west,
sens_ind_len_gav=sens_ind_len_gav,
sens_ind_len_ng=sens_ind_len_ng,
sens_cell_size_west=sens_cell_size_west,
sens_cell_size_gav=sens_cell_size_gav,
sens_cell_size_ng=sens_cell_size_ng,
overwrite_existing=True)