[Kinetics] Fix compilation errors with 'no_legacy_reactions'=y

Cantera · Jan 28, 2022 · 3fe51f0 · 3fe51f0
1 parent eced332
commit 3fe51f0
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Showing 4 changed files with 22 additions and 11 deletions.
diff --git a/include/cantera/kinetics/Arrhenius.h b/include/cantera/kinetics/Arrhenius.h
@@ -66,6 +66,16 @@ class ArrheniusBase : public ReactionRate
 
     void check(const std::string& equation, const AnyMap& node);
 
+    //! Evaluate reaction rate
+    double evalRate(double logT, double recipT) const {
+        return m_A * std::exp(m_b * logT - m_Ea_R * recipT);
+    }
+
+    //! Evaluate natural logarithm of the rate constant.
+    double evalLog(double logT, double recipT) const {
+        return m_logA + m_b * logT - m_Ea_R * recipT;
+    }
+
     //! Return the pre-exponential factor *A* (in m, kmol, s to powers depending
     //! on the reaction order)
     double preExponentialFactor() const {
@@ -120,6 +130,7 @@ class ArrheniusBase : public ReactionRate
     double m_A; //!< Pre-exponential factor
     double m_b; //!< Temperature exponent
     double m_Ea_R; //!< Activation energy (in temperature units)
+    double m_logA; //!< Logarithm of pre-exponential factor
     double m_order; //!< Reaction order
     std::string m_A_str = "A"; //!< The string for temperature exponent
     std::string m_b_str = "b"; //!< The string for temperature exponent

diff --git a/include/cantera/kinetics/RxnRates.h b/include/cantera/kinetics/RxnRates.h
@@ -97,9 +97,6 @@ class Arrhenius2 : public ArrheniusBase
     unique_ptr<MultiRateBase> newMultiRate() const {
         throw NotImplementedError("Arrhenius2::newMultiRate");
     }
-
-protected:
-    double m_logA;
 };
 
 //! Blowers Masel reaction rate type depends on the enthalpy of reaction
@@ -431,21 +428,21 @@ class PlogRate final : public ReactionRate
     doublereal updateRC(doublereal logT, doublereal recipT) const {
         double log_k1, log_k2;
         if (ilow1_ == ilow2_) {
-            log_k1 = rates_[ilow1_].updateLog(logT, recipT);
+            log_k1 = rates_[ilow1_].evalLog(logT, recipT);
         } else {
             double k = 1e-300; // non-zero to make log(k) finite
             for (size_t i = ilow1_; i < ilow2_; i++) {
-                k += rates_[i].updateRC(logT, recipT);
+                k += rates_[i].evalRate(logT, recipT);
             }
             log_k1 = std::log(k);
         }
 
         if (ihigh1_ == ihigh2_) {
-            log_k2 = rates_[ihigh1_].updateLog(logT, recipT);
+            log_k2 = rates_[ihigh1_].evalLog(logT, recipT);
         } else {
             double k = 1e-300; // non-zero to make log(k) finite
             for (size_t i = ihigh1_; i < ihigh2_; i++) {
-                k += rates_[i].updateRC(logT, recipT);
+                k += rates_[i].evalRate(logT, recipT);
             }
             log_k2 = std::log(k);
         }

diff --git a/src/kinetics/Arrhenius.cpp b/src/kinetics/Arrhenius.cpp
@@ -15,6 +15,7 @@ ArrheniusBase::ArrheniusBase()
     , m_A(NAN)
     , m_b(NAN)
     , m_Ea_R(NAN)
+    , m_logA(NAN)
     , m_order(NAN)
     , m_rate_units(Units(0.))
 {
@@ -28,6 +29,9 @@ ArrheniusBase::ArrheniusBase(double A, double b, double Ea)
     , m_order(NAN)
     , m_rate_units(Units(0.))
 {
+    if (m_A > 0.0) {
+        m_logA = std::log(m_A);
+    }
 }
 
 void ArrheniusBase::setRateParameters(
@@ -74,6 +78,9 @@ void ArrheniusBase::setRateParameters(
             m_Ea_R = NAN;
         }
     }
+    if (m_A > 0.0) {
+        m_logA = std::log(m_A);
+    }
 }
 
 void ArrheniusBase::getParameters(AnyMap& node) const

diff --git a/src/kinetics/RxnRates.cpp b/src/kinetics/RxnRates.cpp
@@ -21,8 +21,6 @@ Arrhenius2::Arrhenius2(doublereal A, doublereal b, doublereal E)
 {
     if (m_A  <= 0.0) {
         m_logA = -1.0E300;
-    } else {
-        m_logA = std::log(m_A);
     }
 }
 
@@ -39,8 +37,6 @@ void Arrhenius2::setRateParameters(const AnyValue& rate,
     ArrheniusBase::setRateParameters(rate, units, units_stack);
     if (m_A <= 0.0) {
         m_logA = -1.0E300;
-    } else {
-        m_logA = std::log(m_A);
     }
 }