added ArrheniusSum class

Cantera/src/RateCoeffMgr.h

@@ -15,10 +15,6 @@
 #include "utilities.h"
 #include "RxnRates.h"
 
-//#ifdef HAVE_INTEL_MKL
-//#include "mkl_vml.h"
-//#endif
-
 #include "ct_defs.h"
 #include "ctexceptions.h"
 
@@ -128,31 +124,36 @@ namespace Cantera {
      * This rate coefficient manager supports two parameterizations of
      * any type.
      */
-//     template<class R1, class R2>
-//     class Rate2 : public RateCoeffMgr {
-//     public:
+    template<class R1, class R2>
+    class Rate2 {
+    public:
 
-//         Rate2(){}
-//         virtual ~Rate2(){}
+        Rate2(){}
+        virtual ~Rate2(){}
 
-//         virtual int install( int rxnNumber,  int rateType, const vector_fp& c ) {
-//             if (rateType == R1::type())
-//                 return m_r1.install(rxnNumber, rateType, c);
-//             else if (rateType == R2::type())
-//                 return m_r2.install(rxnNumber, rateType, c);
-//             else
-//                 throw UnknownRateCoefficient();
-//             return -1;
-//         }
+        int install( int rxnNumber,  int rateType, int m,
+            const doublereal* c) {
+            if (rateType == R1::type())
+                return m_r1.install(rxnNumber, rateType, m, c);
+            else if (rateType == R2::type())
+                return m_r2.install(rxnNumber, rateType, m, c);
+            else
+                throw CanteraError("Rate2::install",
+                    "unknown rate coefficient type");
+            return -1;
+        }
     
-//         virtual void update(doublereal T, doublereal logT, vector_fp& values) {
-//             m_r1.update(T, logT, values);
-//             m_r2.update(T, logT, values);
-//         }
-//     protected:
-//         Rate1<R1> m_r1;
-//         Rate1<R2> m_r2;
-//     };
+        void update(doublereal T, doublereal logT, 
+            doublereal* values) {
+            m_r1.update(T, logT, values);
+            m_r2.update(T, logT, values);
+        }
+
+    protected:
+
+        Rate1<R1> m_r1;
+        Rate1<R2> m_r2;
+    };
     
 }
 

Cantera/src/RxnRates.h

@@ -26,6 +26,8 @@ namespace Cantera {
         Arrhenius() : m_b (0.0), m_E (0.0) {}
         Arrhenius( int csize, const doublereal* c )
             : m_b (c[1]), m_E (c[2]) { m_logA = log(c[0]);}
+        Arrhenius( doublereal A, doublereal b, doublereal E)
+            : m_b (b), m_E (E) { m_logA = log(A);}
 
         void update_C(const doublereal* c) {}
         
@@ -55,6 +57,52 @@ namespace Cantera {
     };
 
 
+    class ArrheniusSum {
+
+    public:
+        static int type(){ return ARRHENIUS_SUM; }        
+        ArrheniusSum() : m_nterms(0) {}
+        ArrheniusSum( int csize, const doublereal* c ) {
+            m_nterms = 0;
+            addArrheniusTerm(c[0], c[1], c[2]);
+        }
+        void addArrheniusTerm(doublereal A, doublereal b, doublereal E) {
+            m_terms.push_back(Arrhenius(A, b, E));
+            m_nterms++;
+        }
+            
+        void update_C(const doublereal* c) {}
+        
+        doublereal update(doublereal logT, doublereal recipT) const {
+            int n;
+            doublereal f, fexp = 0.0;
+            for (n = 0; n < m_nterms; n++) {
+                f = m_terms[n].update(logT, recipT);
+                fexp += exp(f);
+            }
+            return log(fexp);
+        }
+
+        doublereal update_dT(doublereal logT, doublereal recipT) const {
+            throw CanteraError("ArrheniusSum::update_dT","not implemented.");
+        }
+        
+        void writeUpdateRHS(ostream& s) const {
+            ;
+        }
+
+        //doublereal activationEnergy_R() const {
+        //    return m_E;
+        //}
+
+        static bool alwaysComputeRate() { return true;}
+
+    protected:
+        vector<Arrhenius> m_terms;
+        int m_nterms;
+    };
+
+
 
     /**
      * An Arrhenius rate with coverage-dependent terms.

Cantera/src/oneD/boundaries1D.cpp

@@ -572,7 +572,7 @@ namespace Cantera {
             db = diag - nc;
 
             rb[0] = xb[3];                     // zero Lambda
-            rb[2] = xb[2] - xb[2 - nc];        // zero dT/dz
+            rb[2] = xb[2] - m_temp; //xb[2] - xb[2 - nc];        // zero dT/dz
             for (k = 5; k < nc; k++) {
                 rb[k] = xb[k] - m_yres[k-4];     // fixed Y
             }
@@ -585,7 +585,7 @@ namespace Cantera {
         XML_Node& outlt = o.addChild("domain");
         outlt.addAttribute("id",id());
         outlt.addAttribute("points",1);
-        outlt.addAttribute("type","outletcomp");
+        outlt.addAttribute("type","outletres");
         outlt.addAttribute("components",nComponents());
     }
 

Cantera/src/reaction_defs.h

@@ -67,6 +67,7 @@ namespace Cantera {
     const int  LANDAUTELLER = 2;
     const int  TSTRATE = 3;
     const int  SURF_ARRHENIUS = 4;
+    const int  ARRHENIUS_SUM = 5;
 
     //@}
 

Cantera/src/zeroD/ReactorNet.cpp

@@ -7,7 +7,7 @@ namespace Cantera {
                                m_integ(0), m_time(0.0), m_init(false), 
                                m_nv(0), m_rtol(1.0e-9), m_atols(1.0e-15),
                                m_maxstep(-1.0),
-                               m_verbose(true)
+                               m_verbose(false)
     {
         m_integ = new CVodeInt;
 
@@ -59,8 +59,8 @@ namespace Cantera {
 
     void ReactorNet::advance(doublereal time) {
         if (!m_init) {
-            //if (m_maxstep < 0.0)
-            m_maxstep = time;// - m_time;
+            if (m_maxstep < 0.0)
+                m_maxstep = time - m_time;
             initialize();
         }
         m_integ->integrate(time);
@@ -70,8 +70,8 @@ namespace Cantera {
 
     double ReactorNet::step(doublereal time) {
         if (!m_init) {
-            //if (m_maxstep < 0.0)
-            m_maxstep = time;// - m_time;
+            if (m_maxstep < 0.0)
+                m_maxstep = time - m_time;
             initialize();
         }
         m_time = m_integ->step(time);