From e9252cb06aaac4930c1ef54c709497d64a60c4c0 Mon Sep 17 00:00:00 2001
From: Yeongdo Park <ignis@postech.ac.kr>
Date: Sat, 10 Nov 2018 08:03:35 -0500
Subject: [PATCH] OpenFOAM style reaction equation, still species order differs

---
 ct2foam.C | 71 +++++++++++++++++++++++++++++++++++++++----------------
 1 file changed, 51 insertions(+), 20 deletions(-)

diff --git a/ct2foam.C b/ct2foam.C
index 9db95cb..5a8b80e 100644
--- a/ct2foam.C
+++ b/ct2foam.C
@@ -58,7 +58,7 @@ std::string stringNASACoefs (doublereal *coef)
 
 void calculateSutherland (Cantera::IdealGasMix *gas_, doublereal As[], doublereal C[])
 {
-    Cantera::Transport *tr_ = Cantera::newTransportMgr("Mix", gas_);
+    std::shared_ptr<Cantera::Transport> tr_ ( Cantera::newTransportMgr("Mix", gas_) );
 
     doublereal mu0[gas_->nSpecies()];
     doublereal muRatio[gas_->nSpecies()];
@@ -116,11 +116,56 @@ void calculateSutherland (Cantera::IdealGasMix *gas_, doublereal As[], doublerea
         As[j] = mu0[j] * (T0 + C[j]) / pow(T0, 3./2.);
     }
 
-    delete tr_;
-
     return ;
 }
 
+
+std::string ofReactionString (const std::shared_ptr<Cantera::Reaction> r)
+{
+
+    std::ostringstream reaction;
+
+
+    for (auto iter = r->reactants.begin(); iter != r->reactants.end(); ++iter)
+    {
+        if (iter != r->reactants.begin())
+        {
+            reaction << " + ";
+        }
+        if (iter->second != 1.0)
+        {
+            reaction << iter->second;
+        }
+        reaction << iter->first;
+        if (iter->second != r->orders[iter->first] && r->orders[iter->first] != 0.0 )
+        {
+            reaction << "^" << r->orders[iter->first];
+        }
+    }
+
+    reaction << " = ";
+
+    for (Cantera::Composition::iterator iter = r->products.begin(); iter != r->products.end(); ++iter)
+    {
+        if (iter != r->products.begin())
+        {
+            reaction << " + ";
+        }
+        if (iter->second != 1.0)
+        {
+            reaction << iter->second;
+        }
+        reaction << iter->first;
+        if (iter->second != r->orders[iter->first] && r->orders[iter->first] != 0.0)
+        {
+            reaction << "^" << r->orders[iter->first];
+        }
+    }
+
+    return reaction.str();
+}
+
+
 int main(int argc, char *argv[])
 {
 
@@ -185,17 +230,6 @@ int main(int argc, char *argv[])
 
     calculateSutherland (&gas_, As, C);
 
-    for (size_t n = 0; n < gas_.nSpecies(); n++)
-    {
-        std::cout << As[n] << std::endl;
-    }
-
-    std::cout << std::endl;
-
-    for (size_t n = 0; n < gas_.nSpecies(); n++)
-    {
-        std::cout << C[n] << std::endl;
-    }
 
     // these constants define the location of coefficient "a6" in the
     // cofficient array c. The c array contains Tmid in the first
@@ -272,8 +306,7 @@ int main(int argc, char *argv[])
 
                 frxn<<( fmt::format( rxnTypeFormat, irn + rate + rxn));
 
-                frxn<<( fmt::format( rxnEqnFormat,
-                            r->Reaction::reactantString() + " = " + r->Reaction::productString()));
+                frxn<<( fmt::format( rxnEqnFormat, ofReactionString(r) ) );
 
                 frxn<<(
                         fmt::format(
@@ -291,8 +324,7 @@ int main(int argc, char *argv[])
 
                 frxn<<( fmt::format( rxnTypeFormat, irn + rate + rxn));
 
-                frxn<<( fmt::format( rxnEqnFormat,
-                            r->Reaction::reactantString() + " = " + r->Reaction::productString()));
+                frxn<<( fmt::format( rxnEqnFormat, ofReactionString(r) ) );
 
                 frxn<<(
                         fmt::format(
@@ -349,8 +381,7 @@ int main(int argc, char *argv[])
 
                 frxn<<( fmt::format( rxnTypeFormat, irn + rate + rxn));
 
-                frxn<<( fmt::format( rxnEqnFormat,
-                            r->Reaction::reactantString() + " = " + r->Reaction::productString()));
+                frxn<<( fmt::format( rxnEqnFormat, ofReactionString(r) ) );
 
                 frxn<<(
                         fmt::format(