From e4fb1fc545a58f91f80babcedebed00c39138bf6 Mon Sep 17 00:00:00 2001
From: ignis <ignis@postech.ac.kr>
Date: Thu, 13 Oct 2016 17:07:12 +0900
Subject: [PATCH] canteraTransport calculateDiffusivities exception handling
 for pure composition (Xi = 1.0)

---
 .../transport/cantera/canteraTransport.C      | 27 ++++++++++++++++++-
 .../transport/cantera/canteraTransport.H      |  2 ++
 .../transport/cantera/canteraTransportI.H     |  3 +++
 3 files changed, 31 insertions(+), 1 deletion(-)

diff --git a/src/thermophysicalModels/specie/transport/cantera/canteraTransport.C b/src/thermophysicalModels/specie/transport/cantera/canteraTransport.C
index 6f4593e5..a90d6584 100644
--- a/src/thermophysicalModels/specie/transport/cantera/canteraTransport.C
+++ b/src/thermophysicalModels/specie/transport/cantera/canteraTransport.C
@@ -70,6 +70,7 @@ Foam::canteraTransport<Thermo>::canteraTransport(Istream& is)
     :
         Thermo(is),
         temp_(cm_.nCanteraSp()),
+        Dij_(cm_.nCanteraSp()*cm_.nCanteraSp()),
         X_(cm_.nCanteraSp(), 0.0)
 {
     is.check("canteraTransport<Thermo>::canteraTransport(Istream&)");
@@ -81,6 +82,7 @@ Foam::canteraTransport<Thermo>::canteraTransport(const dictionary& dict)
 :
     Thermo(dict),
     temp_(cm_.nCanteraSp()),
+    Dij_(cm_.nCanteraSp()*cm_.nCanteraSp()),
     X_(cm_.nCanteraSp(), 0.0)
 {
     label si = cm_.gas()->speciesIndex(this->specie::name());
@@ -156,7 +158,30 @@ void Foam::canteraTransport<Thermo>::calculateDiffusivities
  ) const
 {
     cm_.gas()->setState_TPX(T, p, X_.cdata());
-    cm_.tr()->getMixDiffCoeffsMass(temp_.data());
+
+    // check for singular case (Xi = 1)
+    label idxFracOne = -1;
+    scalar sumX = sum(X_);
+    forAll (X_, i)
+    {
+        if (X_[i]/sumX == 1.0) idxFracOne = i;
+    }
+
+    if (idxFracOne < 0)
+    {
+        cm_.tr()->getMixDiffCoeffsMass(temp_.data());
+    }
+    else
+    {
+        label nSp = cm_.nCanteraSp();
+        cm_.tr()->getBinaryDiffCoeffs(nSp, Dij_.data());
+
+        forAll(temp_, i)
+        {
+            temp_[i] = Dij_[nSp*idxFracOne+i] / p;
+        }
+    }
+
     return;
 }
 
diff --git a/src/thermophysicalModels/specie/transport/cantera/canteraTransport.H b/src/thermophysicalModels/specie/transport/cantera/canteraTransport.H
index d826b73f..52f182a6 100644
--- a/src/thermophysicalModels/specie/transport/cantera/canteraTransport.H
+++ b/src/thermophysicalModels/specie/transport/cantera/canteraTransport.H
@@ -132,6 +132,8 @@ class canteraTransport
 
         mutable scalarField temp_;
 
+        mutable scalarField Dij_;
+
         static canteraManager cm_;
 
 
diff --git a/src/thermophysicalModels/specie/transport/cantera/canteraTransportI.H b/src/thermophysicalModels/specie/transport/cantera/canteraTransportI.H
index 87600142..a0b952a2 100644
--- a/src/thermophysicalModels/specie/transport/cantera/canteraTransportI.H
+++ b/src/thermophysicalModels/specie/transport/cantera/canteraTransportI.H
@@ -40,6 +40,7 @@ inline Foam::canteraTransport<Thermo>::canteraTransport
 :
     Thermo(t),
     temp_(cm_.nCanteraSp()),
+    Dij_(cm_.nCanteraSp()*cm_.nCanteraSp()),
     X_(X)
 {}
 
@@ -54,6 +55,7 @@ inline Foam::canteraTransport<Thermo>::canteraTransport
 :
     Thermo(t),
     temp_(cm_.nCanteraSp()),
+    Dij_(cm_.nCanteraSp()*cm_.nCanteraSp()),
     X_(cm_.nCanteraSp())
 {
 }
@@ -68,6 +70,7 @@ inline Foam::canteraTransport<Thermo>::canteraTransport
 :
     Thermo(name, st),
     temp_(cm_.nCanteraSp()),
+    Dij_(cm_.nCanteraSp()*cm_.nCanteraSp()),
     X_(st.X_)
 {}