[Kinetics] Eliminate chained function calls

ischoegl · speth · commit 5b58690654b5 · 2022-02-08T21:01:48.000-05:00
diff --git a/include/cantera/kinetics/Arrhenius.h b/include/cantera/kinetics/Arrhenius.h
@@ -166,25 +166,29 @@ class Arrhenius3 : public ArrheniusBase
     }
 
     //! Evaluate reaction rate
-    //! @internal  Non-virtual method that should not be overloaded
     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.
-    //! @internal  Non-virtual method that should not be overloaded
     double evalLog(double logT, double recipT) const {
         return m_logA + m_b * logT - m_Ea_R * recipT;
     }
 
     //! Evaluate reaction rate
-    double evalRate(const ArrheniusData& shared_data) const {
+    /*!
+     *  @param shared_data  data shared by all reactions of a given type
+     */
+    double evalFromStruct(const ArrheniusData& shared_data) const {
         return m_A * std::exp(m_b * shared_data.logT - m_Ea_R * shared_data.recipT);
     }
 
     //! Evaluate derivative of reaction rate with respect to temperature
     //! divided by reaction rate
-    double ddTScaled(const ArrheniusData& shared_data) const {
+    /*!
+     *  @param shared_data  data shared by all reactions of a given type
+     */
+    double ddTScaledFromStruct(const ArrheniusData& shared_data) const {
         return (m_Ea_R * shared_data.recipT + m_b) * shared_data.recipT;
     }
 };
@@ -228,12 +232,13 @@ class TwoTempPlasma : public ArrheniusBase
         return "two-temperature-plasma";
     }
 
-    //! Context
     virtual void setContext(const Reaction& rxn, const Kinetics& kin) override;
 
     //! Evaluate reaction rate
-    //! @internal  Non-virtual method that should not be overloaded
-    double evalRate(const TwoTempPlasmaData& shared_data) const {
+    /*!
+     *  @param shared_data  data shared by all reactions of a given type
+     */
+    double evalFromStruct(const TwoTempPlasmaData& shared_data) const {
         // m_E4_R is the electron activation (in temperature units)
         return m_A * std::exp(m_b * shared_data.logTe -
                               m_Ea_R * shared_data.recipT +
@@ -246,9 +251,9 @@ class TwoTempPlasma : public ArrheniusBase
     /*!
      *  This method does not consider changes of electron temperature.
      *  A corresponding warning is raised.
-     *  @internal  Non-virtual method that should not be overloaded
+     *  @param shared_data  data shared by all reactions of a given type
      */
-    double ddTScaled(const TwoTempPlasmaData& shared_data) const;
+    double ddTScaledFromStruct(const TwoTempPlasmaData& shared_data) const;
 
     //! Return the electron activation energy *Ea* [J/kmol]
     double activationElectronEnergy() const {
@@ -313,7 +318,6 @@ class BlowersMasel : public ArrheniusBase
         return "Blowers-Masel";
     }
 
-    //! Set context
     virtual void setContext(const Reaction& rxn, const Kinetics& kin) override;
 
     //! Update information specific to reaction
@@ -330,20 +334,21 @@ class BlowersMasel : public ArrheniusBase
     }
 
     //! Evaluate reaction rate
-    //! @internal  Non-virtual method that should not be overloaded
-    double evalRate(const BlowersMaselData& shared_data) const {
+    /*!
+     *  @param shared_data  data shared by all reactions of a given type
+     */
+    double evalFromStruct(const BlowersMaselData& shared_data) const {
         double Ea_R = effectiveActivationEnergy_R(m_deltaH_R);
         return m_A * std::exp(m_b * shared_data.logT - Ea_R * shared_data.recipT);
     }
 
-    //! Evaluate derivative of reaction rate with respect to temperature
     //! divided by reaction rate
     /*!
      *  This method does not consider potential changes due to a changed reaction
      *  enthalpy. A corresponding warning is raised.
-     *  @internal  Non-virtual method that should not be overloaded
+     *  @param shared_data  data shared by all reactions of a given type
      */
-    double ddTScaled(const BlowersMaselData& shared_data) const;
+    double ddTScaledFromStruct(const BlowersMaselData& shared_data) const;
 
     //! Return the effective activation energy (a function of the delta H of reaction)
     //! divided by the gas constant (i.e. the activation temperature) [K]
@@ -384,7 +389,7 @@ class BlowersMasel : public ArrheniusBase
 
 //! A class template for bulk phase reaction rate specifications
 template <class RateType, class DataType>
-class BulkRate final : public RateType
+class BulkRate : public RateType
 {
 public:
     BulkRate() = default;
@@ -425,23 +430,6 @@ class BulkRate final : public RateType
             node["type"] = RateType::type();
         }
     }
-
-    //! Evaluate reaction rate
-    /*!
-     *  @param shared_data  data shared by all reactions of a given type
-     */
-    double evalFromStruct(const DataType& shared_data) const {
-        return RateType::evalRate(shared_data);
-    }
-
-    //! Evaluate derivative of reaction rate with respect to temperature
-    //! divided by reaction rate
-    /*!
-     *  @param shared_data  data shared by all reactions of a given type
-     */
-    double ddTScaledFromStruct(const DataType& shared_data) const {
-        return RateType::ddTScaled(shared_data);
-    }
 };
 
 typedef BulkRate<Arrhenius3, ArrheniusData> ArrheniusRate;
diff --git a/src/kinetics/Arrhenius.cpp b/src/kinetics/Arrhenius.cpp
@@ -141,16 +141,16 @@ TwoTempPlasma::TwoTempPlasma(double A, double b, double Ea, double EE)
     m_E4_R = EE / GasConstant;
 }
 
-double TwoTempPlasma::ddTScaled(const TwoTempPlasmaData& shared_data) const
+double TwoTempPlasma::ddTScaledFromStruct(const TwoTempPlasmaData& shared_data) const
 {
-    warn_user("TwoTempPlasma::ddTScaled",
+    warn_user("TwoTempPlasma::ddTScaledFromStruct",
         "Temperature derivative does not consider changes of electron temperature.");
     return (m_Ea_R - m_E4_R) * shared_data.recipT * shared_data.recipT;
 }
 
 void TwoTempPlasma::setContext(const Reaction& rxn, const Kinetics& kin)
 {
-    // TwoTempPlasmaReaction is for a non-equilirium plasma, and the reverse rate
+    // TwoTempPlasmaReaction is for a non-equilibrium plasma, and the reverse rate
     // cannot be calculated from the conventional thermochemistry.
     // @todo implement the reversible rate for non-equilibrium plasma
     if (rxn.reversible) {
@@ -175,7 +175,7 @@ BlowersMasel::BlowersMasel(double A, double b, double Ea0, double w)
     m_E4_R = w / GasConstant;
 }
 
-double BlowersMasel::ddTScaled(const BlowersMaselData& shared_data) const
+double BlowersMasel::ddTScaledFromStruct(const BlowersMaselData& shared_data) const
 {
     warn_user("BlowersMasel::ddTScaledFromStruct",
         "Temperature derivative does not consider changes of reaction enthalpy.");

Original file line number	Diff line number	Diff line change
`@@ -141,16 +141,16 @@ TwoTempPlasma::TwoTempPlasma(double A, double b, double Ea, double EE)`
`141`	`141`	`m_E4_R = EE / GasConstant;`
`142`	`142`	`}`
`143`	`143`
`144`		`-double TwoTempPlasma::ddTScaled(const TwoTempPlasmaData& shared_data) const`
	`144`	`+double TwoTempPlasma::ddTScaledFromStruct(const TwoTempPlasmaData& shared_data) const`
`145`	`145`	`{`
`146`		`- warn_user("TwoTempPlasma::ddTScaled",`
	`146`	`+ warn_user("TwoTempPlasma::ddTScaledFromStruct",`
`147`	`147`	`"Temperature derivative does not consider changes of electron temperature.");`
`148`	`148`	`return (m_Ea_R - m_E4_R) * shared_data.recipT * shared_data.recipT;`
`149`	`149`	`}`
`150`	`150`
`151`	`151`	`void TwoTempPlasma::setContext(const Reaction& rxn, const Kinetics& kin)`
`152`	`152`	`{`
`153`		`- // TwoTempPlasmaReaction is for a non-equilirium plasma, and the reverse rate`
	`153`	`+ // TwoTempPlasmaReaction is for a non-equilibrium plasma, and the reverse rate`
`154`	`154`	`// cannot be calculated from the conventional thermochemistry.`
`155`	`155`	`// @todo implement the reversible rate for non-equilibrium plasma`
`156`	`156`	`if (rxn.reversible) {`
`@@ -175,7 +175,7 @@ BlowersMasel::BlowersMasel(double A, double b, double Ea0, double w)`
`175`	`175`	`m_E4_R = w / GasConstant;`
`176`	`176`	`}`
`177`	`177`
`178`		`-double BlowersMasel::ddTScaled(const BlowersMaselData& shared_data) const`
	`178`	`+double BlowersMasel::ddTScaledFromStruct(const BlowersMaselData& shared_data) const`
`179`	`179`	`{`
`180`	`180`	`warn_user("BlowersMasel::ddTScaledFromStruct",`
`181`	`181`	`"Temperature derivative does not consider changes of reaction enthalpy.");`