[kinetics] Added some non-virtual methods to get effective rate param…

…eters from SurfaceArrhenius throug InterfaceKinetics.

include/cantera/kinetics/InterfaceKinetics.h

@@ -161,6 +161,18 @@ class InterfaceKinetics : public Kinetics
     virtual void getRevRateConstants(doublereal* krev,
                                      bool doIrreversible = false);
 
+    doublereal getEffectivePreExponentialFactor(int rnum) {
+        return m_rates.getEffectivePreExponentialFactor(rnum);
+    }
+
+    doublereal getEffectiveActivationEnergy_R(int rnum) {
+       return m_rates.getEffectiveActivationEnergy_R(rnum);
+    }
+
+    doublereal getEffectiveTemperatureExponent(int rnum) {
+       return m_rates.getEffectiveTemperatureExponent(rnum);
+    }
+
     //! @}
     //! @name Reaction Mechanism Construction
     //! @{

include/cantera/kinetics/RateCoeffMgr.h

@@ -75,6 +75,18 @@ class Rate1
         return m_rates.size();
     }
 
+    doublereal getEffectivePreExponentialFactor(int rnum) {
+        return m_rates[rnum].preExponentialFactor();
+    }
+
+    doublereal getEffectiveTemperatureExponent(int rnum) {
+        return m_rates[rnum].temperatureExponent();
+    }
+
+    doublereal getEffectiveActivationEnergy_R(int rnum) {
+        return m_rates[rnum].activationEnergy_R();
+    }
+
 protected:
     std::vector<R> m_rates;
     std::vector<size_t> m_rxn;

include/cantera/kinetics/RxnRates.h

@@ -49,7 +49,7 @@ class Arrhenius
      *   For this class, there are no
      *   concentration-dependent parts, so this method does nothing.
      */
-    void update_C(const doublereal* c) {
+    void update_C(const doublereal* theta) {
     }
 
     /**
@@ -72,18 +72,18 @@ class Arrhenius
 
     //! Return the pre-exponential factor *A* (in m, kmol, s to powers depending
     //! on the reaction order)
-    double preExponentialFactor() const {
+    doublereal preExponentialFactor() const {
         return m_A;
     }
 
     //! Return the temperature exponent *b*
-    double temperatureExponent() const {
+    doublereal temperatureExponent() const {
         return m_b;
     }
 
     //! Return the activation energy divided by the gas constant (i.e. the
     //! activation temperature) [K]
-    doublereal activationEnergy_R() const {
+    virtual doublereal activationEnergy_R() const {
         return m_E;
     }
 
@@ -118,9 +118,9 @@ class SurfaceArrhenius
     explicit SurfaceArrhenius(double A, double b, double Ta);
 
     //! Add a coverage dependency for species *k*, with pre-exponential
-    //! dependence *a*, temperature exponent dependence *m* and activation
-    //! energy dependence *e*, where *e* is in Kelvin, i.e. energy divided by
-    //! the molar gas constant.
+    //! dependence *a*, rate constant exponential dependency *m* on coverage
+    //! and activation energy dependence *e*, where *e* is in Kelvin,
+    //! i.e. energy divided by the molar gas constant.
     void addCoverageDependence(size_t k, doublereal a,
                                doublereal m, doublereal e);
 
@@ -142,6 +142,14 @@ class SurfaceArrhenius
         }
     }
 
+    /**
+     * Update the value of the natural logarithm of the rate constant.
+     */
+    doublereal updateLog(doublereal logT, doublereal recipT) const {
+        return m_logA + std::log(10.0)*m_acov + m_b*logT -
+                              (m_E + m_ecov)*recipT + m_mcov;
+    }
+
     /**
      * Update the value the rate constant.
      *
@@ -153,6 +161,23 @@ class SurfaceArrhenius
                               (m_E + m_ecov)*recipT + m_mcov);
     }
 
+    //! Return the pre-exponential factor *A* (in m, kmol, s to powers depending
+    //! on the reaction order) accounting coverage dependence
+    /*! Returns reaction prexponent accounting for both *a* and *m*,
+     * since *m* is not temperature-dependent and shouldn't be included in
+     * temperature exponent
+     */
+    doublereal preExponentialFactor() const {
+        return m_A * std::exp(std::log(10.0)*m_acov + m_mcov);
+    }
+
+    //! Return effective temperature exponent
+    doublereal temperatureExponent() const {
+        return m_b;
+    }
+
+    //! Return the activation energy divided by the gas constant (i.e. the
+    //! activation temperature) [K], accounting coverage dependence
     doublereal activationEnergy_R() const {
         return m_E + m_ecov;
     }

src/kinetics/RxnRates.cpp

@@ -21,7 +21,7 @@ Arrhenius::Arrhenius(doublereal A, doublereal b, doublereal E)
     if (m_A  <= 0.0) {
         m_logA = -1.0E300;
     } else {
-        m_logA = log(m_A);
+        m_logA = std::log(m_A);
     }
 }
 
@@ -39,8 +39,7 @@ SurfaceArrhenius::SurfaceArrhenius()
 }
 
 SurfaceArrhenius::SurfaceArrhenius(double A, double b, double Ta)
-    : m_logA(std::log(A))
-    , m_b(b)
+    : m_b(b)
     , m_E(Ta)
     , m_A(A)
     , m_acov(0.0)
@@ -49,6 +48,11 @@ SurfaceArrhenius::SurfaceArrhenius(double A, double b, double Ta)
     , m_ncov(0)
     , m_nmcov(0)
 {
+    if (m_A  <= 0.0) {
+        m_logA = -1.0E300;
+    } else {
+        m_logA = std::log(m_A);
+    }
 }
 
 void SurfaceArrhenius::addCoverageDependence(size_t k, doublereal a,