def test_read_rxn_ktp_dct():
""" Test the rxn_ktp_dct reader
"""
rxn_ktp_dct = {
(('N2O', ), ('N2', 'O'), ('+M', )): {
'high': (np.array([1000., 1500.,
2000.]), np.array([10.0, 100.0, 1000.0]))
}
}
calc_rates = rates.read_rxn_ktp_dct(rxn_ktp_dct, LOW_P_RXN, 'high',
'rates')
temps = rates.read_rxn_ktp_dct(rxn_ktp_dct, LOW_P_RXN, 'high', 'temps')
assert np.allclose(calc_rates, np.array([10.0, 100.0, 1000.0]))
assert np.allclose(temps, np.array([1000., 1500., 2000.]))
def test_arr():
""" Test the Arrhenius calculator
"""
rxn_ktp_dct = rates.eval_rxn_param_dct(ARR_RXN_PARAM_DCT, TEMPS, PRESSURES)
calc_rates = rates.read_rxn_ktp_dct(rxn_ktp_dct, LOW_P_RXN, 'high',
'rates')
assert np.allclose(calc_rates, ARRHENIUS_KTS, rtol=1e-3)
def test_lind():
""" Test the Lindemann calculator
"""
rxn_ktp_dct = rates.eval_rxn_param_dct(LIND_RXN_PARAM_DCT, TEMPS,
PRESSURES)
calc_rates = rates.read_rxn_ktp_dct(rxn_ktp_dct, HIGH_P_RXN, 10.0, 'rates')
assert np.allclose(calc_rates, LIND_10ATM_KTS, rtol=1e-3)
def test_troe():
""" Test the Troe calculator
"""
rxn_ktp_dct = rates.eval_rxn_param_dct(TROE_RXN_PARAM_DCT, TEMPS,
PRESSURES)
calc_rates = rates.read_rxn_ktp_dct(rxn_ktp_dct, HIGH_P_RXN, 10.0, 'rates')
assert np.allclose(calc_rates, TROE_10ATM_KTS, rtol=1e-3)
def test_dup_plog():
""" Test the PLOG calculator for a duplicate reaction
"""
rxn_ktp_dct = rates.eval_rxn_param_dct(DUP_PLOG_RXN_PARAM_DCT, TEMPS,
PRESSURES)
calc_rates = rates.read_rxn_ktp_dct(rxn_ktp_dct, HIGH_P_RXN, 0.316,
'rates')
assert np.allclose(calc_rates, 2 * PLOG_0_3ATM_KTS, rtol=1e-3)
def test_dup_arrhenius():
""" Test the Arrhenius calculator for a duplicate reaction
"""
rxn_ktp_dct = rates.eval_rxn_param_dct(DUP_ARR_RXN_PARAM_DCT, TEMPS,
PRESSURES)
calc_rates = rates.read_rxn_ktp_dct(rxn_ktp_dct, LOW_P_RXN, 'high',
'rates')
assert np.allclose(calc_rates, 2 * ARRHENIUS_KTS, rtol=1e-3)
def test_cheb():
""" Test the Chebyshev calculator
"""
rxn_ktp_dct = rates.eval_rxn_param_dct(CHEB_RXN_PARAM_DCT, TEMPS2,
PRESSURES)
calc_rates = rates.read_rxn_ktp_dct(rxn_ktp_dct, HIGH_P_RXN, 100.0,
'rates')
assert np.allclose(calc_rates, CHEB_100ATM_KTS, rtol=1e-3)
def test_plog():
""" Test the PLOG calculator
"""
rxn_ktp_dct = rates.eval_rxn_param_dct(PLOG_RXN_PARAM_DCT, TEMPS3,
PRESSURES)
calc_rates = rates.read_rxn_ktp_dct(rxn_ktp_dct, HIGH_P_RXN, 0.316,
'rates')
assert np.allclose(calc_rates, PLOG_0_3ATM_KTS, rtol=1e-3)