def test_neg_concentration():
reader = chemkin.XMLReader("tests/test_data1.xml")
reaction_system = reader.get_reaction_systems()
try:
reaction_system[0].calculate_progress_rate([3., -1., 2., -3., 1.], 425)
except ValueError as err:
assert (type(err) == ValueError)
def test_neg_stoich_coeff():
reader = chemkin.XMLReader("tests/rxns_negative_coeff.xml")
reaction_system = reader.get_reaction_systems()
try:
reaction_system[0].calculate_progress_rate([1, 2, 3, 1, 2, 3, 1, 2],
800)
except ValueError as err:
assert (type(err) == ValueError)
def test_temp_range():
reader = chemkin.XMLReader("tests/rxns_reversible.xml")
reaction_system = reader.get_reaction_systems()[0]
nu = (reaction_system.product_coefficients -
reaction_system.reactant_coefficients)
try:
rxnset = thermodynamics.Rxnset(reaction_system.species, nu)
rxnset.get_nasa_coefficients(50)
except ValueError as err:
assert (type(err) == ValueError)
def test_stochastic_simulator():
reader = chemkin.XMLReader("tests/rxns.xml")
reaction_system = reader.get_reaction_systems()[0]
abundances = [10] * 5
temperature = 400.
t_span = (0, 0.001)
system_volume = 1e-15
stochastic_simulator = simulator.StochasticSimulator(
reaction_system, abundances, temperature, t_span, system_volume)
stochastic_simulator.simulate()
def test_neg_temp():
concs = [1., 2., 1., 3., 1.]
reader = chemkin.XMLReader("tests/rxns.xml")
reaction_system = reader.get_reaction_systems()[0]
try:
simulator.DeterministicSimulator(reaction_system,
concs,
-800, [0, 2],
dt=1)
except ValueError as err:
assert (type(err) == ValueError)
def test_other_simulate_type():
concs = np.array([1., 2., 1., 3., 1.]) * 1e-05
reader = chemkin.XMLReader("tests/rxns.xml")
reaction_system = reader.get_reaction_systems()[0]
try:
det_sim = reaction_system.setup_reaction_simulator('other',
concs,
800, [0, 0.01],
dt=0.01)
except ValueError as err:
assert type(err) == ValueError
def test_reversible_reaction_rate():
reader = chemkin.XMLReader("tests/rxns_reversible.xml")
reaction_system = reader.get_reaction_systems()
assert np.allclose(
list(reaction_system[0].calculate_reaction_rate(
[1, 2, 3, 1, 2, 3, 1, 2], 800)),
[
2.3553537901231184e+17, -2.2321034840197091e+17,
-2.6059674644924278e+17, 37395259554341.125, 12661546307481366.0,
2.3584012306405293e+17, -198181887233104.84, -69166904953671.859
])
def test_get_nasa_coefficients():
reader = chemkin.XMLReader("tests/rxns_reversible.xml")
reaction_system = reader.get_reaction_systems()[0]
nu = (reaction_system.product_coefficients -
reaction_system.reactant_coefficients)
rxnset = thermodynamics.Rxnset(reaction_system.species, nu)
coefficients = rxnset.get_nasa_coefficients(900)
assert coefficients.shape == (8, 7)
assert np.all(coefficients[0] == np.array([
2.50000000e+00, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18,
-9.27732332e-22, 2.54736599e+04, -4.46682853e-01
]))
def test_solver_not_implemented():
concs = np.array([1., 2., 1., 3., 1.]) * 1e-05
reader = chemkin.XMLReader("tests/rxns.xml")
reaction_system = reader.get_reaction_systems()[0]
det_sim = simulator.DeterministicSimulator(reaction_system,
concs,
800, [0, 0.01],
dt=0.01)
try:
det_sim.simulate('forward_euler')
except ValueError as err:
assert (type(err) == ValueError)
def test_sim_rk45_neg_concentration():
concs = np.array([1., 2., 1., 3., 1.]) * 1e-05
reader = chemkin.XMLReader("tests/rxns.xml")
reaction_system = reader.get_reaction_systems()[0]
det_sim = simulator.DeterministicSimulator(reaction_system,
concs,
800, [0, 0.01],
dt=0.01)
try:
det_sim.simulate('rk45')
except ValueError as err:
assert (type(err) == ValueError)
def test_deterministic_flow():
concs = np.array([1., 2., 1., 3., 1.]) * 1e-05
reader = chemkin.XMLReader("tests/rxns.xml")
reaction_system = reader.get_reaction_systems()[0]
det_sim = reaction_system.setup_reaction_simulator('deterministic',
concs,
800, [0, 0.01],
dt=0.01)
t, y = det_sim.simulate()
y0 = y[0]
y1 = y[1]
assert np.allclose(t, [0, 0.01])
assert np.allclose(y0, [
1.00000000e-05, 2.00000000e-05, 1.00000000e-05, 3.00000000e-05,
1.00000000e-05
])
assert np.allclose(y1, [
1.03778637e-05, 1.96221363e-05, 1.03927707e-05, 2.96146828e-05,
9.99254648e-06
])
def test_sim_backward_euler():
concs = np.array([1., 2., 1., 3., 1.]) * 1e-05
reader = chemkin.XMLReader("tests/rxns.xml")
reaction_system = reader.get_reaction_systems()[0]
det_sim = simulator.DeterministicSimulator(reaction_system,
concs,
800, [0, 0.01],
dt=0.01)
t, y = det_sim.simulate('backward_euler')
y0 = y[0]
y1 = y[1]
assert np.allclose(t, [0, 0.01])
assert np.allclose(
y0,
np.array([
1.00000000e-05, 2.00000000e-05, 1.00000000e-05, 3.00000000e-05,
1.00000000e-05
]))
assert np.allclose(
y1,
np.array([
1.03940908e-05, 1.96059092e-05, 1.04083239e-05, 2.95987926e-05,
9.99288345e-06
]))
def test_progress_rate():
reader = chemkin.XMLReader("tests/test_data1.xml")
reaction_system = reader.get_reaction_systems()
result = [2.5589111307566812, 1110.2037988957545, 0.0070156249238785568]
assert reaction_system[0].calculate_progress_rate([3., 1., 2., 3., 1.],
425) == result
def test_len():
reader = chemkin.XMLReader("tests/test_data1.xml")
reaction_system = reader.get_reaction_systems()
assert len(reaction_system[0]) == 5
def test_if_elementary():
reader = chemkin.XMLReader("tests/test_data_elementary.xml")
try:
reaction_system = reader.get_reaction_systems()
except NotImplementedError as err:
assert (type(err) == NotImplementedError)