def test_ReactionCoeff_constant_with_T():
"""Test when reaction rate coefficient is constant but T entered for some reason
(should have no effect)"""
k_parameters = {'k': 10}
T = 10
k_test = ReactionRateCoeffs.ReactionCoeff(k_parameters, T).k
assert k_test == 10
def test_ReactionCoeff_mod_arrhenius_changing_R():
"""Test when reaction rate coefficient is modified
Arrhenius but R is changed by user"""
k_parameters = {'A': 10, 'E': 100, 'R': 10.453, 'b': 0.5}
T = 10
with pytest.raises(UserWarning):
k_test = ReactionRateCoeffs.ReactionCoeff(k_parameters, T).k
def test_ReactionCoeff_mod_arrhenius_invalid_R():
"""Test when reaction rate coefficient is modified
Arrhenius but R is invalid (non-positive)"""
k_parameters = {'A': 10, 'E': 100, 'R': -100, 'b': 0.5}
T = 10
with pytest.raises(ValueError):
k_test = ReactionRateCoeffs.ReactionCoeff(k_parameters, T).k
def test_ReactionCoeff_mod_arrhenius_invalid_b():
"""Test when reaction rate coefficient is modified
Arrhenius but B is invalid (not real)"""
k_parameters = {'A': 10, 'E': 100, 'b': 0.5j}
T = 10
with pytest.raises(TypeError):
k_test = ReactionRateCoeffs.ReactionCoeff(k_parameters, T).k
def test_backward_coeff():
"""Returns a working (but artificial) example of
backward reaction rate coefficient."""
expected_nasa = numpy.array([[1, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0],
[1, 0, 0, 0, 0, 0, 0]])
k_f = 100
nu_i = numpy.array([-2, -1, 2])
bkwd_coeff = ReactionRateCoeffs.BackwardCoeff(nu_i, expected_nasa)
return bkwd_coeff
def compute_reaction_rate_coeff(self, T=None):
"""Computes reaction rate coefficients of reaction.
INPUTS:
-------
T : float
temperature of reaction, in K
RETURNS:
--------
kf : numeric type (or list of numeric type)
forward reaction rate coefficient
kb : numeric type (or list of numeric type)
backward reaction rate coefficient
NOTES:
------
PRE:
- Raises ValueError if NASA polynomial coefficients have not been
set before trying to compute reaction rate coefficients
(See class function set_NASA_poly_coefs())
"""
coeffs = ReactionRateCoeffs.ReactionCoeff(self.rate_coeffs_components,
T=self.temperature)
self.forward_rxn_rate_coeff = coeffs.k
reactant_stoich_coeffs = numpy.array(
self.order_dictionaries(self.reactant_stoich_coeffs))
product_stoich_coeffs = numpy.array(
self.order_dictionaries(self.product_stoich_coeffs))
nui = product_stoich_coeffs - reactant_stoich_coeffs
if (self.NASA_poly_coefs is None):
raise ValueError(
"Must set NASA polynomial coefficients before computing rxn rate coefficients!"
)
back_coeffs = ReactionRateCoeffs.BackwardCoeff(nui,
self.NASA_poly_coefs)
self.backward_rxn_rate_coeff = back_coeffs.compute_backward_coeffs(
self.forward_rxn_rate_coeff, self.temperature)
return self.forward_rxn_rate_coeff, self.backward_rxn_rate_coeff
def compute_reaction_rate_coeff(self, T=None):
"""Computes reaction rate coefficients of reaction.
INPUTS:
-------
T : float
temperature of reaction, in K
RETURNS:
--------
k : numeric type (or list of numeric type)
Reaction rate coefficient
"""
T = self.temperature
k = ReactionRateCoeffs.ReactionCoeff(self.rate_coeffs_components,
T=self.temperature).k
self.rxn_rate_coeff = k
return k
def test_ReactionCoeff_mod_arrhenius():
"""Test when reaction rate coefficient is modified Arrhenius"""
k_parameters = {'A': 10**7, 'E': 10**3, 'b': 0.5}
T = 10**2
k_test = ReactionRateCoeffs.ReactionCoeff(k_parameters, T).k
assert numpy.isclose(k_test, 30035490.8896)
def test_ReactionCoeff_arrhenius_invalid_T():
"""Test when reaction rate coefficient is Arrhenius but T is invalid (non-positive)"""
k_parameters = {'A': 10, 'E': 100}
T = -10
with pytest.raises(ValueError):
k_test = ReactionRateCoeffs.ReactionCoeff(k_parameters, T).k
def test_ReactionCoeff_arrhenius_T_not_set():
"""Test when reaction rate coefficient is Arrhenius but T is not set by user"""
k_parameters = {'A': 10, 'E': 100}
with pytest.raises(ValueError):
k_test = ReactionRateCoeffs.ReactionCoeff(k_parameters).k
def test_ReactionCoeff_invalid_constant():
"""Test when reaction rate coefficient is constant but invalid (non-positive)"""
k_parameters = {'k': -10}
with pytest.raises(ValueError):
k_test = ReactionRateCoeffs.ReactionCoeff(k_parameters).k
def test_ReactionCoeff_constant_with_others():
"""Test when reaction rate coefficient and A', 'b', 'E' all exists"""
k_parameters = {'k': 10, 'A': 10**7, "q": 8}
with pytest.raises(ValueError) as excinfo:
k_test = ReactionRateCoeffs.ReactionCoeff(k_parameters).k
def test_ReactionCoeff_constant():
"""Test when reaction rate coefficient is constant"""
k_parameters = {'k': 10}
k_test = ReactionRateCoeffs.ReactionCoeff(k_parameters).k
assert k_test == 10