def test_VaporPressure_fitting11_bad_method():
Ts = [
203.65, 209.55, 212.45, 234.05, 237.04, 243.25, 249.35, 253.34, 257.25,
262.12, 264.5, 267.05, 268.95, 269.74, 272.95, 273.46, 275.97, 276.61,
277.23, 282.03, 283.06, 288.94, 291.49, 293.15, 293.15, 293.85, 294.25,
294.45, 294.6, 294.63, 294.85, 297.05, 297.45, 298.15, 298.15, 298.15,
298.15, 298.15, 299.86, 300.75, 301.35, 303.15, 303.15, 304.35, 304.85,
305.45, 306.25, 308.15, 308.15, 308.15, 308.22, 308.35, 308.45, 308.85,
309.05, 311.65, 311.85, 311.85, 311.95, 312.25, 314.68, 314.85, 317.75,
317.85, 318.05, 318.15, 318.66, 320.35, 320.35, 320.45, 320.65, 322.55,
322.65, 322.85, 322.95, 322.95, 323.35, 323.55, 324.65, 324.75, 324.85,
324.85, 325.15, 327.05, 327.15, 327.2, 327.25, 327.35, 328.22, 328.75,
328.85, 333.73, 338.95
]
Psats = [
58.93, 94.4, 118.52, 797.1, 996.5, 1581.2, 2365, 3480, 3893, 5182,
6041, 6853, 7442, 7935, 9290, 9639, 10983, 11283, 13014, 14775, 15559,
20364, 22883, 24478, 24598, 25131, 25665, 25931, 25998, 26079, 26264,
29064, 29598, 30397, 30544, 30611, 30784, 30851, 32636, 33931, 34864,
37637, 37824, 39330, 40130, 41063, 42396, 45996, 46090, 46356, 45462,
46263, 46396, 47129, 47396, 52996, 52929, 53262, 53062, 53796, 58169,
59328, 66395, 66461, 67461, 67661, 67424, 72927, 73127, 73061, 73927,
79127, 79527, 80393, 79927, 80127, 81993, 80175, 85393, 85660, 85993,
86260, 86660, 92726, 92992, 92992, 93126, 93326, 94366, 98325, 98592,
113737, 136626
]
with pytest.raises(ValueError):
TDependentProperty.fit_data_to_model(Ts=Ts,
data=Psats,
model='NOTAMETHOD')
def test_VaporPressure_fitting0():
obj = VaporPressure(CASRN='13838-16-9')
Tmin, Tmax = obj.WAGNER_POLING_Tmin, obj.WAGNER_POLING_Tmax
Ts = linspace(Tmin, Tmax, 10)
Ps = [obj(T) for T in Ts]
Tc, Pc = obj.WAGNER_POLING_Tc, obj.WAGNER_POLING_Pc
fitted = obj.fit_data_to_model(Ts=Ts,
data=Ps,
model='Wagner',
use_numba=False,
model_kwargs={
'Tc': obj.WAGNER_POLING_Tc,
'Pc': obj.WAGNER_POLING_Pc
})
res = fitted
assert 'Tc' in res
assert 'Pc' in res
assert_close(res['a'], obj.WAGNER_POLING_coefs[0])
assert_close(res['b'], obj.WAGNER_POLING_coefs[1])
assert_close(res['c'], obj.WAGNER_POLING_coefs[2])
assert_close(res['d'], obj.WAGNER_POLING_coefs[3])
# Heavy compound fit
Ts = linspace(179.15, 237.15, 5)
props_calc = [Antoine(T, A=138., B=520200.0, C=3670.0) for T in Ts]
res, stats = TDependentProperty.fit_data_to_model(
Ts=Ts,
data=props_calc,
model='Antoine',
do_statistics=True,
use_numba=False,
model_kwargs={'base': 10.0},
fit_method='lm')
assert stats['MAE'] < 1e-5
# Fit with very low range and no C
Ts = linspace(374, 377.0, 5)
props_calc = [Antoine(T, A=12.852103, B=2942.98, C=0.0) for T in Ts]
res, stats = TDependentProperty.fit_data_to_model(
Ts=Ts,
data=props_calc,
model='Antoine',
do_statistics=True,
use_numba=False,
model_kwargs={'base': 10.0},
fit_method='lm')
assert stats['MAE'] < 1e-5
def test_many_local_methods():
obj = TDependentProperty(extrapolation='linear')
M1_value = 2.0
M2_value = 3.0
obj.add_method(M1_value, name='M1')
obj.add_method(M2_value, name='M2')
obj.method = 'M1'
assert_close(M1_value, obj.T_dependent_property(300.))
obj.method = 'M2'
assert_close(M2_value, obj.T_dependent_property(300.))
def test_derivative():
obj = TDependentProperty(extrapolation='linear')
Tmin = 300
Tmax = 400
f = lambda T: T*T*T
f_der = lambda T: 3*T*T
f_der2 = lambda T: 6*T
f_der3 = lambda T: 6
obj.add_method(f=f, f_der=f_der, f_der2=f_der2, f_der3=f_der3, Tmin=Tmin, Tmax=Tmax)
T_in_range = (Tmin + Tmax) * 0.5
for order, fun in zip([1,2,3], [f_der, f_der2, f_der3]):
# Within valid T range
assert_close(obj.T_dependent_property_derivative(T_in_range, order=order), fun(T_in_range))
# Extrapolate left
T = Tmin - 50
obj.RAISE_PROPERTY_CALCULATION_ERROR = True
assert_close(obj.T_dependent_property_derivative(T, order=1), f_der(Tmin))
# Extrapolate right
T = Tmax + 50
assert_close(obj.T_dependent_property_derivative(T, order=1), f_der(Tmax))
def test_integrals():
obj = TDependentProperty(extrapolation='constant')
Tmin = 300
Tmax = 400
f = lambda T: T + 10.
f_int = lambda T1, T2: (T2*T2 - T1*T1) * 0.5 + 10 * (T2 - T1)
f_int_over_T = lambda T1, T2: T2 - T1 + 10 * log(T2/T1)
obj.add_method(f=f, f_int=f_int, f_int_over_T=f_int_over_T, Tmin=Tmin, Tmax=Tmax)
# Within valid T range
T1 = 300.
T2 = 310.
dT = T2 - T1
assert_close(obj.T_dependent_property_integral(T1, T2), f_int(T1, T2))
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), f_int_over_T(T1, T2))
# Extrapolate left
T1 = Tmin - 50
T2 = Tmin - 25
dT = T2 - T1
constant_low = f(Tmin)
assert_close(obj.T_dependent_property_integral(T1, T2), constant_low * dT)
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), constant_low * log(T2/T1))
# Extrapolate right
T1 = Tmax + 25
T2 = Tmax + 50
dT = T2 - T1
constant_high = f(Tmax)
assert_close(obj.T_dependent_property_integral(T1, T2), constant_high * dT)
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), constant_high * log(T2/T1))
# Extrapolate left to center (piece-wise)
T1 = Tmin - 50
T2 = Tmin + 25
constant_low = f(Tmin)
assert_close(obj.T_dependent_property_integral(T1, T2), f_int(Tmin, T2) + constant_low * (Tmin - T1))
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), f_int_over_T(Tmin, T2) + constant_low * log(Tmin/T1))
# Extrapolate right to center (piece-wise)
T1 = Tmax - 25
T2 = Tmax + 50
constant_high = f(Tmax)
assert_close(obj.T_dependent_property_integral(T1, T2), f_int(T1, Tmax) + constant_high * (T2 - Tmax))
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), f_int_over_T(T1, Tmax) + constant_high * log(T2/Tmax))
# Extrapolate across both sides (piece-wise)
T1 = Tmin - 50
T2 = Tmax + 50
constant_low = f(Tmin)
constant_high = f(Tmax)
assert_close(obj.T_dependent_property_integral(T1, T2), constant_low * (Tmin - T1) + f_int(Tmin, Tmax) + constant_high * (T2 - Tmax))
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), constant_low * log(Tmin/T1) + f_int_over_T(Tmin, Tmax) + constant_high * log(T2/Tmax))
### Test linear extrapolation
obj.extrapolation = 'linear'
# Extrapolate left
T1 = Tmin - 50
T2 = Tmin - 25
dT = T2 - T1
constant_low = f(Tmin)
assert_close(obj.T_dependent_property_integral(T1, T2), f_int(T1, T2))
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), f_int_over_T(T1, T2))
# Extrapolate right
T1 = Tmax + 25
T2 = Tmax + 50
dT = T2 - T1
constant_high = f(Tmax)
assert_close(obj.T_dependent_property_integral(T1, T2), f_int(T1, T2))
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), f_int_over_T(T1, T2))
# Extrapolate left to center (piece-wise)
T1 = Tmin - 50
T2 = Tmin + 25
constant_low = f(Tmin)
assert_close(obj.T_dependent_property_integral(T1, T2), f_int(T1, T2))
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), f_int_over_T(T1, T2))
# Extrapolate right to center (piece-wise)
T1 = Tmax - 25
T2 = Tmax + 50
constant_high = f(Tmax)
assert_close(obj.T_dependent_property_integral(T1, T2), f_int(T1, T2))
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), f_int_over_T(T1, T2))
# Extrapolate across both sides (piece-wise)
T1 = Tmin - 50
T2 = Tmax + 50
constant_low = f(Tmin)
constant_high = f(Tmax)
assert_close(obj.T_dependent_property_integral(T1, T2), f_int(T1, T2))
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), f_int_over_T(T1, T2))
def test_extrapolation():
obj = TDependentProperty(extrapolation='constant')
Tmin = 300
Tmax = 400
f = lambda T: T
f_int = lambda T1, T2: (T2*T2 - T1*T1) / 2.
f_int_over_T = lambda T1, T2: T2 - T1
obj.add_method(f=f, Tmin=Tmin, Tmax=Tmax)
with pytest.raises(ValueError):
obj.extrapolate(350, obj.method, in_range='error')
T_low = Tmin - 100
T_inrange = (Tmin + Tmax) * 0.5
T_high = Tmax + 100
assert_close(Tmin, obj.extrapolate(T_low, obj.method, in_range='error'))
assert_close(Tmax, obj.extrapolate(T_high, obj.method, in_range='error'))
assert_close(Tmin, obj.extrapolate(T_low, obj.method, in_range='low'))
assert_close(Tmin, obj.extrapolate(T_inrange, obj.method, in_range='low'))
assert_close(Tmax, obj.extrapolate(T_high, obj.method, in_range='low'))
assert_close(Tmin, obj.extrapolate(T_low, obj.method, in_range='high'))
assert_close(Tmax, obj.extrapolate(T_inrange, obj.method, in_range='high'))
assert_close(Tmax, obj.extrapolate(T_high, obj.method, in_range='high'))
def test_local_constant_method():
# Test user defined method
# Within valid T range
obj = TDependentProperty(extrapolation='linear')
constant = 100.
T1 = T = 300.
T2 = 310.
dT = T2 - T1
obj.add_method(constant)
assert_close(obj.T_dependent_property(T), constant)
for order in (1, 2, 3):
assert_close(obj.T_dependent_property_derivative(T, order), 0.)
assert_close(obj.T_dependent_property_integral(T1, T2), constant * dT)
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), constant * log(T2 / T1))
# Extrapolate
Tmin = 350.
Tmax = 400.
obj.add_method(constant, Tmin, Tmax)
obj.extrapolation = 'constant'
assert_close(obj.T_dependent_property(T), constant)
for order in (1, 2, 3):
assert_close(obj.T_dependent_property_derivative(T, order), 0., atol=1e-6)
assert_close(obj.T_dependent_property_integral(T1, T2), constant * dT)
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), constant * log(T2 / T1))
# Test extrapolation on both sides
assert_close(obj.T_dependent_property_integral(Tmin - 50, Tmax + 50), constant * (100 + Tmax - Tmin))
assert_close(obj.T_dependent_property_integral_over_T(Tmin - 50, Tmax + 50), constant * log((Tmax + 50) / (Tmin - 50)))
# Do not allow extrapolation
obj.extrapolation = None
obj.add_method(constant, Tmin, Tmax)
assert obj.T_dependent_property(T) is None
def test_local_method():
# Test user defined method
# Within valid T range
obj = TDependentProperty(extrapolation='linear')
T = 300.
Tmin = 200.
Tmax = 400.
T1 = 300.
T2 = 310.
dT = T2 - T1
f = lambda T: T*T / 1e6
f_der = lambda T: T / 1e6
f_der2 = lambda T: 1. / 1e6
f_der3 = lambda T: 0. / 1e6
f_int = lambda T1, T2: (T2*T2*T2 - T1*T1*T1) / 3. / 1e6
f_int_over_T = lambda T1, T2: (T2*T2 - T1*T1) / 2. / 1e6
obj.add_method(f, Tmin, Tmax, f_der, f_der2, f_der3, f_int, f_int_over_T)
assert_close(obj.T_dependent_property(T), f(T))
assert_close(obj.T_dependent_property_derivative(T, 1), f_der(T))
assert_close(obj.T_dependent_property_derivative(T, 2), f_der2(T))
assert_close(obj.T_dependent_property_derivative(T, 3), f_der3(T))
assert_close(obj.T_dependent_property_integral(T1, T2), f_int(T1, T2))
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), f_int_over_T(T1, T2))
# Extrapolate
Tmin = 300. + 1e-3
obj.add_method(f, Tmin, Tmax)
# obj.RAISE_PROPERTY_CALCULATION_ERROR = True
# obj.CASRN = 'CASRN'
assert_close(obj.T_dependent_property(T), f(T))
for order in (1, 2, 3):
assert obj.T_dependent_property_derivative(T, order) is not None
assert_close(obj.T_dependent_property_integral(T1, T2), f_int(T1, T2))
assert_close(obj.T_dependent_property_integral_over_T(T1, T2), f_int_over_T(T1, T2))
# Do not allow extrapolation
obj.extrapolation = None
obj.add_method(f, Tmin, Tmax)
assert obj.T_dependent_property(T) is None
assert obj.T_dependent_property_integral(T1, T2) is None
assert obj.T_dependent_property_integral_over_T(T1, T2) is None