From 6844a24c67d854a1bfc59fb381552ee3b304f33f Mon Sep 17 00:00:00 2001
From: Dave Goodwin <dgg@caltech.edu>
Date: Mon, 25 Jul 2005 03:53:24 +0000
Subject: [PATCH] support for fractional stoich coefficients

---
 Cantera/src/converters/CKReader.cpp | 14 ++++++++------
 Cantera/src/converters/CKReader.h   |  2 +-
 Cantera/src/converters/ck2ct.cpp    | 16 +++++++++++++++-
 3 files changed, 24 insertions(+), 8 deletions(-)

diff --git a/Cantera/src/converters/CKReader.cpp b/Cantera/src/converters/CKReader.cpp
index 91f55e5c5..f01e649cd 100755
--- a/Cantera/src/converters/CKReader.cpp
+++ b/Cantera/src/converters/CKReader.cpp
@@ -227,7 +227,6 @@ bool CKReader::read(const string& inputFile, const string& thermoDatabase,
             for (k = 0; k < nsp; k++) {
                 Species s;
                 s.name = undef[k];
-                cout << k << "  " << s.name << endl;
                 species.push_back(s);
             }
         }
@@ -637,7 +636,7 @@ bool checkThermo(ostream& log, speciesList& sp, double tol) {
      * @todo use reaction number stored in reaction object
      */
     bool checkBalance(ostream& f, speciesTable& speciesData, 
-        reactionList& r, vector<int>& unbalanced) 
+        reactionList& r, vector<int>& unbalanced, double tolerance) 
     {
         int nrxn = static_cast<int>(r.size());
         string rname, pname;
@@ -674,12 +673,15 @@ bool checkThermo(ostream& log, speciesList& sp, double tol) {
                     atoms[elements[m].name] += stoichCoeff * elements[m].number;
                 }
             }
+            double atms;
             getMapKeys(atoms, elementSyms);
             for (m = 0; m < elementSyms.size(); m++) {
-                if (atoms[elementSyms[m]] != 0.0) {
-                    //cout << "unbalanced element: " 
-                    //      << elementSyms[m] << "  " 
-                    //      << atoms[elementSyms[m]] << endl;
+                atms = atoms[elementSyms[m]];
+                if (fabs(atms) > tolerance) {
+                    //if (atoms[elementSyms[m]] != 0.0) {
+                    //                    cout << "Reaction " << i+1 << " has an unbalanced element: " 
+                    //   << elementSyms[m] << "  " 
+                    //   << atoms[elementSyms[m]] << endl;
                     unbalanced.push_back(i+1); break;
                 }
             }
diff --git a/Cantera/src/converters/CKReader.h b/Cantera/src/converters/CKReader.h
index e6be407fc..37b5bad4f 100755
--- a/Cantera/src/converters/CKReader.h
+++ b/Cantera/src/converters/CKReader.h
@@ -107,7 +107,7 @@ namespace ckr {
 
 
     bool checkBalance(ostream& f, speciesTable& speciesData, reactionList& r, 
-        vector<int>& unbalanced);
+        vector<int>& unbalanced, double tolerance=1.0e-3);
     bool checkThermo(ostream& f, speciesList& species, double tol);
 
     bool filter(const string& infile, const string& database,
diff --git a/Cantera/src/converters/ck2ct.cpp b/Cantera/src/converters/ck2ct.cpp
index 36384d1b6..fd7095c82 100644
--- a/Cantera/src/converters/ck2ct.cpp
+++ b/Cantera/src/converters/ck2ct.cpp
@@ -274,7 +274,21 @@ namespace pip {
                 fprintf(f,"  [%10.5E, %g, %g]", rxn.kf.A, rxn.kf.n, rxn.kf.E);
             }
         }
-
+    
+        // reaction orders
+        cout << "checking for rxn orders..." << endl;
+        int nord = static_cast<int>(rxn.fwdOrder.size());
+        cout << nord << endl;
+        if (nord > 0) {
+            cout << "processing order..." << endl;
+            map<string, double>::const_iterator b = rxn.fwdOrder.begin(), 
+                                                e = rxn.fwdOrder.end();
+            string estr = "";
+            for (; b != e; ++b) {
+                estr += " "+b->first+":"+fp2str(b->second)+" ";
+            }
+            fprintf(f,  ",\n         order = \"%s\"", estr.c_str());
+        }
 
         int ne = static_cast<int>(rxn.e3b.size());
         if (rxn.thirdBody != "<none>") {