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[Python] Make activity coefficients and activities accessible

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This commit is contained in:
Ray Speth 2017-06-18 17:08:17 -04:00
parent 90d18dd337
commit a5b0bdf695
4 changed files with 26 additions and 0 deletions
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2
include/cantera/cython/wrappers.h
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@ -85,6 +85,8 @@ THERMO_1D(getEntropy_R)
THERMO_1D(getIntEnergy_RT)
THERMO_1D(getGibbs_RT)
THERMO_1D(getCp_R)
THERMO_1D(getActivities)
THERMO_1D(getActivityCoefficients)
KIN_1D(getFwdRatesOfProgress)
KIN_1D(getRevRatesOfProgress)

2
interfaces/cython/cantera/_cantera.pxd
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@ -823,6 +823,8 @@ cdef extern from "cantera/cython/wrappers.h":
void thermo_getIntEnergy_RT(CxxThermoPhase*, double*) except +translate_exception
void thermo_getGibbs_RT(CxxThermoPhase*, double*) except +translate_exception
void thermo_getCp_R(CxxThermoPhase*, double*) except +translate_exception
void thermo_getActivities(CxxThermoPhase*, double*) except +translate_exception
void thermo_getActivityCoefficients(CxxThermoPhase*, double*) except +translate_exception
# other ThermoPhase methods
cdef void thermo_getMolecularWeights(CxxThermoPhase*, double*) except +translate_exception

7
interfaces/cython/cantera/test/test_thermo.py
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@ -566,6 +566,13 @@ class TestThermoPhase(utilities.CanteraTest):
cp = sum(self.phase.standard_cp_R * self.phase.X) * ct.gas_constant
self.assertNear(cp, self.phase.cp_mole)
def test_activities(self):
self.phase.TDY = 850.0, 0.2, 'H2:0.1, H2O:0.6, AR:0.3'
self.assertArrayNear(self.phase.X, self.phase.activities)
self.assertArrayNear(self.phase.activity_coefficients,
np.ones(self.phase.n_species))
def test_isothermal_compressibility(self):
self.assertNear(self.phase.isothermal_compressibility, 1.0/self.phase.P)

15
interfaces/cython/cantera/thermo.pyx
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@ -1216,6 +1216,21 @@ cdef class ThermoPhase(_SolutionBase):
def __get__(self):
return self._getArray1(thermo_getCp_R)
property activities:
"""
Array of nondimensional activities. Returns either molar or molal
activities depending on the convention of the thermodynamic model.
"""
def __get__(self):
return self._getArray1(thermo_getActivities)
property activity_coefficients:
"""
Array of nondimensional, molar activity coefficients.
"""
def __get__(self):
return self._getArray1(thermo_getActivityCoefficients)
######## Miscellaneous properties ########
property isothermal_compressibility:
"""Isothermal compressibility [1/Pa]."""