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[Python] Add method for setting Chebyshev rate coefficient parameters

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This commit is contained in:
Ray Speth 2015-04-30 22:35:50 -04:00
parent 7a21855574
commit f4715c671f
4 changed files with 57 additions and 0 deletions
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7
include/cantera/cython/wrappers.h
View file

@ -37,6 +37,13 @@ public:
}
};
// Function for assigning elements of Array2D, since Cython has trouble
// with assigning to the reference returned by operator()
void CxxArray2D_set(Cantera::Array2D& array, size_t i, size_t j, double value)
{
array(i,j) = value;
}
// Function which populates a 1D array
#define ARRAY_FUNC(PREFIX, CLASS_NAME, FUNC_NAME) \
void PREFIX ## _ ## FUNC_NAME(Cantera::CLASS_NAME* object, double* data) \

11
interfaces/cython/cantera/_cantera.pxd
View file

@ -61,6 +61,13 @@ cdef extern from "cantera/base/smart_ptr.h":
T* get()
void reset(T*)
cdef extern from "cantera/base/Array.h" namespace "Cantera":
cdef cppclass CxxArray2D "Cantera::Array2D":
CxxArray2D()
CxxArray2D(size_t, size_t)
void resize(size_t, size_t)
double operator()(size_t, size_t)
cdef extern from "cantera/thermo/SpeciesThermoInterpType.h":
cdef cppclass CxxSpeciesThermo "Cantera::SpeciesThermoInterpType":
CxxSpeciesThermo()
@ -283,6 +290,7 @@ cdef extern from "cantera/kinetics/Reaction.h" namespace "Cantera":
CxxPlog rate
cdef cppclass CxxChebyshevRate "Cantera::ChebyshevRate":
CxxChebyshevRate(double, double, double, double, CxxArray2D)
double Tmin()
double Tmax()
double Pmin()
@ -686,6 +694,9 @@ cdef extern from "cantera/cython/wrappers.h":
cdef void CxxSetLogger "setLogger" (CxxPythonLogger*)
# workaround for Cython assignment limitations
cdef void CxxArray2D_set(CxxArray2D, size_t, size_t, double)
# ThermoPhase composition
cdef void thermo_getMassFractions(CxxThermoPhase*, double*) except +
cdef void thermo_setMassFractions(CxxThermoPhase*, double*) except +

14
interfaces/cython/cantera/reaction.pyx
View file

@ -384,6 +384,20 @@ cdef class ChebyshevReaction(Reaction):
c = np.fromiter(r.rate.coeffs(), np.double)
return c.reshape((r.rate.nTemperature(), r.rate.nPressure()))
def set_parameters(self, Tmin, Tmax, Pmin, Pmax, coeffs):
cdef CxxChebyshevReaction* r = <CxxChebyshevReaction*>self.reaction
cdef CxxArray2D data
data.resize(len(coeffs), len(coeffs[0]))
cdef double value
cdef int i
cdef int j
for i,row in enumerate(coeffs):
for j,value in enumerate(row):
CxxArray2D_set(data, i, j, value)
r.rate = CxxChebyshevRate(Tmin, Tmax, Pmin, Pmax, data)
cdef class CoverageDepenency:
cdef public double a

25
interfaces/cython/cantera/test/test_kinetics.py
View file

@ -718,3 +718,28 @@ class TestReaction(utilities.CanteraTest):
gas1.forward_rate_constants[0])
self.assertNear(gas2.net_rates_of_progress[0],
gas1.net_rates_of_progress[0])
def test_chebyshev(self):
gas1 = ct.Solution('pdep-test.cti')
species = ct.Species.listFromFile('pdep-test.cti')
r = ct.ChebyshevReaction()
r.reactants = {'R5': 1, 'H': 1}
r.products = {'P5A': 1, 'P5B': 1}
r.set_parameters(Tmin=300.0, Tmax=2000.0, Pmin=1000, Pmax=10000000,
coeffs=[[ 5.28830e+00, -1.13970e+00, -1.20590e-01, 1.60340e-02],
[ 1.97640e+00, 1.00370e+00, 7.28650e-03, -3.04320e-02],
[ 3.17700e-01, 2.68890e-01, 9.48060e-02, -7.63850e-03],
[-3.12850e-02, -3.94120e-02, 4.43750e-02, 1.44580e-02]])
gas2 = ct.Solution(thermo='IdealGas', kinetics='GasKinetics',
species=species, reactions=[r])
gas2.X = gas1.X = 'R5:0.3, P5A:0.6, H:0.1'
for T,P in itertools.product([300, 500, 1500], [1e4, 4e5, 3e6]):
gas1.TP = gas2.TP = T, P
self.assertNear(gas2.forward_rate_constants[0],
gas1.forward_rate_constants[4])
self.assertNear(gas2.net_rates_of_progress[0],
gas1.net_rates_of_progress[4])