added ability to enable Soret effect in flame calculations

Cantera/clib/src/ctonedim.cpp

@@ -355,9 +355,21 @@ extern "C" {
     }
 
 
-    int DLL_EXPORT stflow_setTransport(int i, int itr) {
+    int DLL_EXPORT stflow_setTransport(int i, int itr, int iSoret) {
+        bool withSoret = false;
+        if (iSoret > 0) withSoret = true;
         try {
-            _stflow(i)->setTransport(*_transport(itr));
+            _stflow(i)->setTransport(*_transport(itr), withSoret);
+            return 0;
+        }
+        catch (CanteraError) { return -1; }
+    }
+
+    int DLL_EXPORT stflow_enableSoret(int i, int iSoret) {
+        bool withSoret = false;
+        if (iSoret > 0) withSoret = true;
+        try {
+            _stflow(i)->enableSoret(withSoret);
             return 0;
         }
         catch (CanteraError) { return -1; }

Cantera/clib/src/ctonedim.h

@@ -47,7 +47,8 @@ extern "C" {
     int DLL_IMPORT inlet_setSpreadRate(int i, double v);
 
     int DLL_IMPORT stflow_new(int iph, int ikin, int itr, int itype=1);
-    int DLL_IMPORT stflow_setTransport(int i, int itr);
+    int DLL_IMPORT stflow_setTransport(int i, int itr, int iSoret);
+    int DLL_IMPORT stflow_enableSoret(int i, int iSoret);
     int DLL_IMPORT stflow_setPressure(int i, double p);
     int DLL_IMPORT stflow_setFixedTempProfile(int i, int n, double* pos, 
         int m, double* temp);

Cantera/python/Cantera/OneD/onedim.py

@@ -389,11 +389,17 @@ class AxisymmetricFlow(Domain1D):
         _cantera.stflow_setPressure(self._hndl, p)
         self._p = p
 
-    def setTransportModel(self, transp):
+    def setTransportModel(self, transp, withSoret = 0):
         """Set the transport model. The argument must be a transport
         manager for the 'gas' object."""
         itr = transp.transport_hndl()
-        _cantera.stflow_setTransport(self._hndl, itr)
+        _cantera.stflow_setTransport(self._hndl, itr, withSoret)
+
+    def enableSoret(self, withSoret = 1):
+        """Include or exclude thermal diffusion (Soret effect) when computing
+        diffusion velocities. If withSoret is not supplied or is positive,
+        thermal diffusion is enabled; otherwise it is disabled."""
+        _cantera.stflow_enableSoret(self._hndl, withSoret)
 
     def pressure(self):
         """Pressure [Pa]."""

Cantera/python/examples/flames/flame2.py

@@ -72,6 +72,10 @@ f.flame.setTransportModel(gas)
 f.solve(loglevel, refine_grid)
 f.save('ch4_flame1.xml','energy_multi',
        'solution with the energy equation enabled and multicomponent transport')
+f.flame.enableSoret()
+f.solve(loglevel, refine_grid)
+f.save('ch4_flame1.xml','energy_multi_soret',
+       'solution with the energy equation enabled and multicomponent transport with thermal diffusion')
 
 # write the velocity, temperature, density, and mole fractions to a CSV file
 z = f.flame.grid()

Cantera/python/src/ctonedim_methods.cpp

@@ -489,11 +489,24 @@ static PyObject *
 py_stflow_setTransport(PyObject *self, PyObject *args)
 {
     int _val;
-    int i, itr;
-    if (!PyArg_ParseTuple(args, "ii:stflow_setTransport", &i, &itr)) 
+    int i, itr, isoret;
+    if (!PyArg_ParseTuple(args, "iii:stflow_setTransport", &i, &itr, &isoret)) 
         return NULL;
         
-    _val = stflow_setTransport(i,itr); 
+    _val = stflow_setTransport(i,itr, isoret); 
+    if (int(_val) == -1) return reportCanteraError();
+    return Py_BuildValue("i",_val);
+}
+
+static PyObject *
+py_stflow_enableSoret(PyObject *self, PyObject *args)
+{
+    int _val;
+    int i, isoret;
+    if (!PyArg_ParseTuple(args, "ii:stflow_enableSoret", &i, &isoret)) 
+        return NULL;
+        
+    _val = stflow_enableSoret(i,isoret); 
     if (int(_val) == -1) return reportCanteraError();
     return Py_BuildValue("i",_val);
 }

Cantera/python/src/methods.h

@@ -127,6 +127,7 @@ static PyMethodDef ct_methods[] = {
     {"stflow_new", py_stflow_new, METH_VARARGS},
     {"stflow_setPressure", py_stflow_setPressure, METH_VARARGS},
     {"stflow_setTransport", py_stflow_setTransport, METH_VARARGS},
+    {"stflow_enableSoret", py_stflow_enableSoret, METH_VARARGS},
     {"stflow_setFixedTempProfile", py_stflow_setFixedTempProfile, METH_VARARGS},
     {"stflow_solveSpeciesEqs", py_stflow_solveSpeciesEqs, METH_VARARGS},
     {"stflow_solveEnergyEqn", py_stflow_solveEnergyEqn, METH_VARARGS},

Cantera/src/ThermoFactory.cpp

@@ -130,8 +130,8 @@ namespace Cantera {
             break;
 #endif
 
-        default:
-	    throw UnknownThermoPhaseModel("ThermoFactory::newThermoPhase",
+        default: 
+   	    throw UnknownThermoPhaseModel("ThermoFactory::newThermoPhase",
 					  model);
         }
         return th;

Cantera/src/oneD/StFlow.cpp

@@ -267,6 +267,16 @@ namespace Cantera {
             throw CanteraError("setTransport","unknown transport model.");
     }
 
+    void StFlow::enableSoret(bool withSoret) { 
+        if (m_transport_option == c_Multi_Transport)
+            m_do_soret = withSoret;
+        else {
+            throw CanteraError("setTransport",
+                "Thermal diffusion (the Soret effect) "
+                "requires using a multicomponent transport model.");
+        }
+    }
+
 
     /**
      * Set the gas object state to be consistent with the solution at

Cantera/src/oneD/StFlow.h

@@ -100,6 +100,8 @@ namespace Cantera {
 
         /// set the transport manager
         void setTransport(Transport& trans, bool withSoret = false);
+        void enableSoret(bool withSoret);
+        bool withSoret() const { return m_do_soret; }
 
         /// Set the pressure. Since the flow equations are for the limit of
         /// small Mach number, the pressure is very nearly constant