From a03afbd56ee3b51f203a1ee9e7c2fa536c66b01d Mon Sep 17 00:00:00 2001
From: "Bryan W. Weber" <bryan.w.weber@gmail.com>
Date: Mon, 5 Mar 2018 18:36:24 -0500
Subject: [PATCH] [1D] Throw an exception if transport state is inconsistent

The user can enable Soret (thermal) diffusion or multicomponent
transport in either order, but attempts to solve flame problems with
Soret enabled and the mixture-averaged transport approximation will
result in an error
---
 include/cantera/oneD/StFlow.h          |  7 ++++++-
 interfaces/cython/cantera/_cantera.pxd |  2 +-
 src/oneD/StFlow.cpp                    | 19 +++++++------------
 3 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/include/cantera/oneD/StFlow.h b/include/cantera/oneD/StFlow.h
index 9b39a0768..deed089bf 100644
--- a/include/cantera/oneD/StFlow.h
+++ b/include/cantera/oneD/StFlow.h
@@ -78,7 +78,12 @@ public:
     //! set the transport manager
     void setTransport(Transport& trans);
 
-    void enableSoret(bool withSoret);
+    //! Enable thermal diffusion, also known as Soret diffusion.
+    //! Requires that multicomponent transport properties be
+    //! enabled to carry out calculations.
+    void enableSoret(bool withSoret) {
+        m_do_soret = withSoret;
+    }
     bool withSoret() const {
         return m_do_soret;
     }
diff --git a/interfaces/cython/cantera/_cantera.pxd b/interfaces/cython/cantera/_cantera.pxd
index 815a0486e..d7bcd53c9 100644
--- a/interfaces/cython/cantera/_cantera.pxd
+++ b/interfaces/cython/cantera/_cantera.pxd
@@ -748,7 +748,7 @@ cdef extern from "cantera/oneD/Sim1D.h":
         void setMaxGridPoints(int, size_t) except +translate_exception
         size_t maxGridPoints(size_t) except +translate_exception
         void setGridMin(int, double) except +translate_exception
-        void setFixedTemperature(double)
+        void setFixedTemperature(double) except +translate_exception
         void setInterrupt(CxxFunc1*) except +translate_exception
         void setTimeStepCallback(CxxFunc1*)
         void setSteadyCallback(CxxFunc1*)
diff --git a/src/oneD/StFlow.cpp b/src/oneD/StFlow.cpp
index 2b08d0963..8ae383295 100644
--- a/src/oneD/StFlow.cpp
+++ b/src/oneD/StFlow.cpp
@@ -132,7 +132,7 @@ void StFlow::setupGrid(size_t n, const doublereal* z)
     }
 }
 
-void StFlow::resetBadValues(double* xg) 
+void StFlow::resetBadValues(double* xg)
 {
     double* x = xg + loc();
     for (size_t j = 0; j < m_points; j++) {
@@ -154,17 +154,6 @@ void StFlow::setTransport(Transport& trans)
     }
 }
 
-void StFlow::enableSoret(bool withSoret)
-{
-    if (m_do_multicomponent) {
-        m_do_soret = withSoret;
-    } else {
-        throw CanteraError("setTransport",
-                           "Thermal diffusion (the Soret effect) "
-                           "requires using a multicomponent transport model.");
-    }
-}
-
 void StFlow::_getInitialSoln(double* x)
 {
     for (size_t j = 0; j < m_points; j++) {
@@ -195,6 +184,12 @@ void StFlow::setGasAtMidpoint(const doublereal* x, size_t j)
 
 void StFlow::_finalize(const doublereal* x)
 {
+    if (!m_do_multicomponent && m_do_soret) {
+        throw CanteraError("_finalize",
+            "Thermal diffusion (the Soret effect) is enabled, and requires "
+            "using a multicomponent transport model.");
+    }
+
     size_t nz = m_zfix.size();
     bool e = m_do_energy[0];
     for (size_t j = 0; j < m_points; j++) {