Gas transport polynomial fits in Python

include/cantera/cython/wrappers.h

@@ -59,11 +59,21 @@ void CxxArray2D_set(Cantera::Array2D& array, size_t i, size_t j, double value)
     void PREFIX ## _ ## FUNC_NAME(Cantera::CLASS_NAME* object, size_t dim, double* data) \
     { object->FUNC_NAME(dim, data); }
 
+// Function which populates a 1D array, extra arguments
+#define ARRAY_POLY(PREFIX, CLASS_NAME, FUNC_NAME) \
+    void PREFIX ## _ ## FUNC_NAME(Cantera::CLASS_NAME* object, size_t i, double* data) \
+    { object->FUNC_NAME(i, data); }
+
+#define ARRAY_POLY_BINARY(PREFIX, CLASS_NAME, FUNC_NAME) \
+    void PREFIX ## _ ## FUNC_NAME(Cantera::CLASS_NAME* object, size_t i, size_t j, double* data) \
+    { object->FUNC_NAME(i, j, data); }
 
 #define THERMO_1D(FUNC_NAME) ARRAY_FUNC(thermo, ThermoPhase, FUNC_NAME)
 #define KIN_1D(FUNC_NAME) ARRAY_FUNC(kin, Kinetics, FUNC_NAME)
 #define TRANSPORT_1D(FUNC_NAME) ARRAY_FUNC(tran, Transport, FUNC_NAME)
 #define TRANSPORT_2D(FUNC_NAME) ARRAY_FUNC2(tran, Transport, FUNC_NAME)
+#define TRANSPORT_POLY(FUNC_NAME) ARRAY_POLY(tran, Transport, FUNC_NAME)
+#define TRANSPORT_POLY_BINARY(FUNC_NAME) ARRAY_POLY_BINARY(tran, Transport, FUNC_NAME)
 
 THERMO_1D(getMassFractions)
 THERMO_1D(setMassFractions)
@@ -117,3 +127,10 @@ TRANSPORT_1D(getMobilities)
 
 TRANSPORT_2D(getMultiDiffCoeffs)
 TRANSPORT_2D(getBinaryDiffCoeffs)
+
+TRANSPORT_POLY(getViscosityPolynomial)
+TRANSPORT_POLY(setViscosityPolynomial)
+TRANSPORT_POLY(getConductivityPolynomial)
+TRANSPORT_POLY(setConductivityPolynomial)
+TRANSPORT_POLY_BINARY(getBinDiffusivityPolynomial)
+TRANSPORT_POLY_BINARY(setBinDiffusivityPolynomial)

include/cantera/transport/GasTransport.h

@@ -117,17 +117,49 @@ class GasTransport : public Transport
 
     //! Return the polynomial fits to the viscosity of species i
     //! @see fitProperties()
-    virtual void getViscosityPolynomials(size_t i, double* coeffs) const;
+    virtual void getViscosityPolynomial(size_t i, double* coeffs) const;
 
     //! Return the temperature fits of the heat conductivity of species i
     //! @see fitProperties()
-    virtual void getConductivityPolynomials(size_t i, double* coeffs) const;
+    virtual void getConductivityPolynomial(size_t i, double* coeffs) const;
 
     //! Return the polynomial fits to the binary diffusivity of species pair (i, j)
     //! @see fitDiffCoeffs()
-    virtual void getBinDiffusivityPolynomials(size_t i, size_t j, double* coeffs) const;
+    virtual void getBinDiffusivityPolynomial(size_t i, size_t j, double* coeffs) const;
+
+    //! Return the polynomial fits to the collision integral of species pair (i, j)
+    //! @see fitCollisionIntegrals()
+    virtual void getCollisionIntegralPolynomial(size_t i, size_t j, 
+                                                double* astar_coeffs, 
+                                                double* bstar_coeffs, 
+                                                double* cstar_coeffs) const;
+
+    //! Modify the polynomial fits to the viscosity of species i
+    //! @see fitProperties()
+    virtual void setViscosityPolynomial(size_t i, double* coeffs);
+
+    //! Modify the temperature fits of the heat conductivity of species i
+    //! @see fitProperties()
+    virtual void setConductivityPolynomial(size_t i, double* coeffs);
+
+    //! Modify the polynomial fits to the binary diffusivity of species pair (i, j)
+    //! @see fitDiffCoeffs()
+    virtual void setBinDiffusivityPolynomial(size_t i, size_t j, double* coeffs);
+
+    //! Modify the polynomial fits to the collision integral of species pair (i, j)
+    //! @see fitCollisionIntegrals()
+    virtual void setCollisionIntegralPolynomial(size_t i, size_t j, 
+                                                double* astar_coeffs, 
+                                                double* bstar_coeffs, 
+                                                double* cstar_coeffs, bool actualT);
 
     virtual void init(ThermoPhase* thermo, int mode=0, int log_level=0);
+
+    //! Boolean indicating the form of the transport properties polynomial fits.
+    //! Returns true if the Chemkin form is used.
+    bool CKMode() const {
+        return m_mode == CK_Mode;
+    }
 
 protected:
     GasTransport(ThermoPhase* thermo=0);
@@ -386,6 +418,10 @@ class GasTransport : public Transport
      * (i,j).
      */
     std::vector<vector_fp> m_omega22_poly;
+
+    //! Flag to indicate for which (i,j) interaction pairs the 
+    //! actual temperature is used instead of the reduced temperature
+    std::vector<vector_int> m_star_poly_uses_actualT;
 
     //! Fit for astar collision integral
     /*!

include/cantera/transport/MultiTransport.h

@@ -133,9 +133,6 @@ class MultiTransport : public GasTransport
     //! Dense matrix for cstar
     DenseMatrix m_cstar;
 
-    //! Dense matrix for omega22
-    DenseMatrix m_om22;
-
     vector_fp m_cinternal;
 
     vector_fp m_sqrt_eps_k;

include/cantera/transport/TransportBase.h

@@ -585,6 +585,52 @@ class Transport
         throw NotImplementedError("Transport::getMixDiffCoeffsMass");
     }
 
+    //! Return the polynomial fits to the viscosity of species i
+    virtual void getViscosityPolynomial(size_t i, double* coeffs) const{
+        throw NotImplementedError("Transport::getViscosityPolynomial");
+    }
+
+    //! Return the temperature fits of the heat conductivity of species i
+    virtual void getConductivityPolynomial(size_t i, double* coeffs) const{
+        throw NotImplementedError("Transport::getConductivityPolynomial");
+    }
+
+    //! Return the polynomial fits to the binary diffusivity of species pair (i, j)
+    virtual void getBinDiffusivityPolynomial(size_t i, size_t j, double* coeffs) const{
+        throw NotImplementedError("Transport::getBinDiffusivityPolynomial");
+    }
+
+    //! Return the polynomial fits to the collision integral of species pair (i, j)
+    virtual void getCollisionIntegralPolynomial(size_t i, size_t j, 
+                                                double* astar_coeffs, 
+                                                double* bstar_coeffs, 
+                                                double* cstar_coeffs) const{
+        throw NotImplementedError("Transport::getCollisionIntegralPolynomial");
+    }
+
+    //! Modify the polynomial fits to the viscosity of species i
+    virtual void setViscosityPolynomial(size_t i, double* coeffs){
+        throw NotImplementedError("Transport::setViscosityPolynomial");
+    }
+
+    //! Modify the temperature fits of the heat conductivity of species i
+    virtual void setConductivityPolynomial(size_t i, double* coeffs){
+        throw NotImplementedError("Transport::setConductivityPolynomial");
+    }
+
+    //! Modify the polynomial fits to the binary diffusivity of species pair (i, j)
+    virtual void setBinDiffusivityPolynomial(size_t i, size_t j, double* coeffs){
+        throw NotImplementedError("Transport::setBinDiffusivityPolynomial");
+    }
+
+    //! Modify the polynomial fits to the collision integral of species pair (i, j)
+    virtual void setCollisionIntegralPolynomial(size_t i, size_t j, 
+                                                double* astar_coeffs, 
+                                                double* bstar_coeffs, 
+                                                double* cstar_coeffs, bool flag){
+        throw NotImplementedError("Transport::setCollisionIntegralPolynomial");
+    }
+
     //! Set model parameters for derived classes
     /*!
      * This method may be derived in subclasses to set model-specific
@@ -667,6 +713,12 @@ class Transport
 
     //! Set root Solution holding all phase information
     virtual void setRoot(std::shared_ptr<Solution> root);
+
+    //! Boolean indicating the form of the transport properties polynomial fits.
+    //! Returns true if the Chemkin form is used.
+    virtual bool CKMode() const {
+        throw NotImplementedError("Transport::CK_Mode");
+    }
 
 protected:
     //! Enable the transport object for use.

interfaces/cython/cantera/_cantera.pxd

@@ -581,10 +581,13 @@ cdef extern from "cantera/transport/TransportBase.h" namespace "Cantera":
     cdef cppclass CxxTransport "Cantera::Transport":
         CxxTransport(CxxThermoPhase*)
         string transportType()
+        cbool CKMode()
         double viscosity() except +translate_exception
         double thermalConductivity() except +translate_exception
         double electricalConductivity() except +translate_exception
         void getSpeciesViscosities(double*) except +translate_exception
+        void getCollisionIntegralPolynomial(size_t i, size_t j, double* dataA, double* dataB, double* dataC) except +translate_exception
+        void setCollisionIntegralPolynomial(size_t i, size_t j, double* dataA, double* dataB, double* dataC, cbool flag) except +translate_exception
 
 
 cdef extern from "cantera/transport/DustyGasTransport.h" namespace "Cantera":
@@ -1096,10 +1099,20 @@ cdef extern from "cantera/cython/wrappers.h":
     cdef void tran_getMultiDiffCoeffs(CxxTransport*, size_t, double*) except +translate_exception
     cdef void tran_getBinaryDiffCoeffs(CxxTransport*, size_t, double*) except +translate_exception
 
+    cdef void tran_getViscosityPolynomial(CxxTransport*, size_t, double*) except +translate_exception
+    cdef void tran_getConductivityPolynomial(CxxTransport*, size_t, double*) except +translate_exception
+    cdef void tran_getBinDiffusivityPolynomial(CxxTransport*, size_t, size_t, double*) except +translate_exception
+
+    cdef void tran_setViscosityPolynomial(CxxTransport*, size_t, double*) except +translate_exception
+    cdef void tran_setConductivityPolynomial(CxxTransport*, size_t, double*) except +translate_exception
+    cdef void tran_setBinDiffusivityPolynomial(CxxTransport*, size_t, size_t, double*) except +translate_exception
+
 # typedefs
 ctypedef void (*thermoMethod1d)(CxxThermoPhase*, double*) except +translate_exception
 ctypedef void (*transportMethod1d)(CxxTransport*, double*) except +translate_exception
 ctypedef void (*transportMethod2d)(CxxTransport*, size_t, double*) except +translate_exception
+ctypedef void (*transportPolyMethod1i)(CxxTransport*, size_t, double*) except +translate_exception
+ctypedef void (*transportPolyMethod2i)(CxxTransport*, size_t, size_t, double*) except +translate_exception
 ctypedef void (*kineticsMethod1d)(CxxKinetics*, double*) except +translate_exception
 
 # classes
@@ -1363,6 +1376,8 @@ cdef np.ndarray get_species_array(Kinetics kin, kineticsMethod1d method)
 cdef np.ndarray get_reaction_array(Kinetics kin, kineticsMethod1d method)
 cdef np.ndarray get_transport_1d(Transport tran, transportMethod1d method)
 cdef np.ndarray get_transport_2d(Transport tran, transportMethod2d method)
+cdef np.ndarray get_transport_polynomial(Transport tran, transportPolyMethod1i method, int index, int n_coeffs)
+cdef np.ndarray get_binary_transport_polynomial(Transport tran, transportPolyMethod2i method, int indexi, int indexj, int n_coeffs)
 cdef CxxIdealGasPhase* getIdealGasPhase(ThermoPhase phase) except *
 cdef wrapSpeciesThermo(shared_ptr[CxxSpeciesThermo] spthermo)
 

interfaces/cython/cantera/test/test_transport.py

@@ -155,7 +155,53 @@ def test_species_visosities(self):
             self.phase.TP = 800, 5*ct.one_atm
             self.assertNear(self.phase[species_name].species_viscosities[0],
                             visc)
-
+
+    def test_transport_polynomial_fits_viscosity(self):
+        visc1_h2o = self.phase['H2O'].species_viscosities[0]
+        mu_poly_h2o = self.phase.get_viscosity_polynomial(self.phase.species_index('H2O'))        
+        visc1_h2 = self.phase['H2'].species_viscosities[0]
+        mu_poly_h2 = self.phase.get_viscosity_polynomial(self.phase.species_index('H2'))
+        self.phase.set_viscosity_polynomial(self.phase.species_index('H2'), mu_poly_h2o)
+        visc2_h2 = self.phase['H2'].species_viscosities[0]
+        self.phase.set_viscosity_polynomial(self.phase.species_index('H2'), mu_poly_h2)
+        visc3_h2 = self.phase['H2'].species_viscosities[0]
+        self.assertTrue(visc1_h2o != visc1_h2)
+        self.assertEqual(visc1_h2o, visc2_h2)
+        self.assertEqual(visc1_h2, visc3_h2)
+
+    def test_transport_polynomial_fits_conductivity(self):
+        self.phase.X = {'O2': 1}
+        cond1_o2 = self.phase.thermal_conductivity
+        lambda_poly_o2 = self.phase.get_thermal_conductivity_polynomial(self.phase.species_index('O2'))  
+        self.phase.X = {'H2': 1}      
+        cond1_h2 = self.phase.thermal_conductivity
+        lambda_poly_h2 = self.phase.get_thermal_conductivity_polynomial(self.phase.species_index('H2'))
+        self.phase.set_thermal_conductivity_polynomial(self.phase.species_index('H2'), lambda_poly_o2)
+        cond2_h2 = self.phase.thermal_conductivity
+        self.phase.set_thermal_conductivity_polynomial(self.phase.species_index('H2'), lambda_poly_h2)
+        cond3_h2 = self.phase.thermal_conductivity
+        self.assertTrue(cond1_o2 != cond1_h2)
+        self.assertEqual(cond1_o2, cond2_h2)
+        self.assertEqual(cond1_h2, cond3_h2)
+
+    def test_transport_polynomial_fits_diffusion(self):
+        D12 = self.phase.binary_diff_coeffs[1, 2]
+        D23 = self.phase.binary_diff_coeffs[2, 3]
+        bd_poly_12 = self.phase.get_binary_diff_coeffs_polynomial(1, 2)
+        bd_poly_23 = self.phase.get_binary_diff_coeffs_polynomial(2, 3)
+        self.phase.set_binary_diff_coeffs_polynomial(1, 2, bd_poly_23)
+        self.phase.set_binary_diff_coeffs_polynomial(2, 3, bd_poly_12)
+        D12mod = self.phase.binary_diff_coeffs[1, 2]
+        D23mod = self.phase.binary_diff_coeffs[2, 3]
+        self.phase.set_binary_diff_coeffs_polynomial(1, 2, bd_poly_12)
+        self.phase.set_binary_diff_coeffs_polynomial(2, 3, bd_poly_23)
+        D12new = self.phase.binary_diff_coeffs[1, 2]
+        D23new = self.phase.binary_diff_coeffs[2, 3]
+        self.assertTrue(D12 != D23)
+        self.assertEqual(D12, D23mod)
+        self.assertEqual(D23, D12mod)
+        self.assertEqual(D12, D12new)
+        self.assertEqual(D23, D23new)
 
 class TestIonTransport(utilities.CanteraTest):
     def setUp(self):