Additional Kinetics cleanup

include/cantera/base/ct_defs.h

@@ -106,6 +106,7 @@ const double ElectronMass = 9.1093837015e-31;
 //! @{
 
 //! Reduced Planck constant \f$ \hbar \f$ [m2-kg/s]
+//! @deprecated Unused. To be removed after Cantera 2.6.
 const double Planck_bar = Planck / (2 * Pi);
 
 //! Universal Gas Constant \f$ R_u \f$ [J/kmol/K]
@@ -117,10 +118,11 @@ const double logGasConstant = std::log(GasConstant);
 const double GasConst_cal_mol_K = GasConstant / 4184.0;
 
 //! log(k_b/h)
+//! @deprecated Unused. To be removed after Cantera 2.6.
 const double logBoltz_Planck = std::log(Boltzmann / Planck);
 
 //! Stefan-Boltzmann constant \f$ \sigma \f$ [W/m2/K4]
-const double StefanBoltz = Pi * Pi * std::pow(Boltzmann, 4.0) / (60.0 * std::pow(Planck_bar, 3.0) * lightSpeed * lightSpeed); // 5.670374419e-8
+const double StefanBoltz = 2.0 * std::pow(Pi, 5) * std::pow(Boltzmann, 4) / (15.0 * std::pow(Planck, 3) * lightSpeed * lightSpeed); // 5.670374419e-8
 
 //! Faraday constant \f$ F \f$ [C/kmol]
 const double Faraday = ElectronCharge * Avogadro;

include/cantera/base/global.h

@@ -263,7 +263,7 @@ void suppress_thermo_warnings(bool suppress=true);
 //! @copydoc Application::thermo_warnings_suppressed
 bool thermo_warnings_suppressed();
 
-//! @copydoc Application::suppress_user_warnings
+//! @copydoc Application::suppress_warnings
 void suppress_warnings();
 
 //! @copydoc Application::warnings_suppressed

include/cantera/kinetics/Arrhenius.h

@@ -21,6 +21,18 @@ namespace Cantera
 class AnyValue;
 class AnyMap;
 
+//! Data container holding shared data specific to ArrheniusRate
+/**
+ * The data container `ArrheniusData` holds precalculated data common to
+ * all `ArrheniusRate` objects.
+ */
+struct ArrheniusData : public ReactionData
+{
+    virtual bool update(const ThermoPhase& phase, const Kinetics& kin);
+    using ReactionData::update;
+};
+
+
 /**
  *  @defgroup arrheniusGroup  Arrhenius-type Parameterizations
  *
@@ -58,6 +70,12 @@ class ArrheniusBase : public ReactionRate
         setRateParameters(rate, units, rate_units);
     }
 
+    explicit ArrheniusBase(const AnyMap& node, const UnitStack& rate_units={})
+        : ArrheniusBase()
+    {
+        setParameters(node, rate_units);
+    }
+
     //! Perform object setup based on AnyValue node information
     /*!
      *  @param rate  AnyValue containing rate information
@@ -71,9 +89,16 @@ class ArrheniusBase : public ReactionRate
     //! Return parameters
     void getRateParameters(AnyMap& node) const;
 
+    virtual void setParameters(
+        const AnyMap& node, const UnitStack& rate_units) override;
+
+    virtual void getParameters(AnyMap& node) const override;
+
     //! Check rate expression
     virtual void check(const std::string& equation, const AnyMap& node) override;
 
+    virtual void validate(const std::string& equation, const Kinetics& kin) override;
+
     //! Return the pre-exponential factor *A* (in m, kmol, s to powers depending
     //! on the reaction order)
     /*!
@@ -149,17 +174,6 @@ class ArrheniusBase : public ReactionRate
     Units m_rate_units; //!< Reaction rate units
 };
 
-//! Data container holding shared data specific to ArrheniusRate
-/**
- * The data container `ArrheniusData` holds precalculated data common to
- * all `ArrheniusRate` objects.
- */
-struct ArrheniusData : public ReactionData
-{
-    virtual bool update(const ThermoPhase& phase, const Kinetics& kin);
-    using ReactionData::update;
-};
-
 //! Arrhenius reaction rate type depends only on temperature
 /*!
  * A reaction rate coefficient of the following form.
@@ -170,16 +184,19 @@ struct ArrheniusData : public ReactionData
  *
  * @ingroup arrheniusGroup
  *
- * @todo supersedes Arrhenius2 and will replace Arrhenius(2) after Cantera 2.6,
- *      The class should be renamed to Arrhenius after removal of Arrhenius2. The new
+ * @todo supersedes Arrhenius2 and will replace Arrhenius after Cantera 2.6. The new
  *      behavior can be forced in self-compiled Cantera installations by defining
  *      CT_NO_LEGACY_REACTIONS_26 via the 'no_legacy_reactions' option in SCons.
  */
-class Arrhenius3 : public ArrheniusBase
+class ArrheniusRate : public ArrheniusBase
 {
 public:
     using ArrheniusBase::ArrheniusBase; // inherit constructors
 
+    unique_ptr<MultiRateBase> newMultiRate() const override {
+        return unique_ptr<MultiRateBase>(new MultiRate<ArrheniusRate, ArrheniusData>);
+    }
+
     virtual const std::string type() const override {
         return "Arrhenius";
     }
@@ -212,54 +229,6 @@ class Arrhenius3 : public ArrheniusBase
     }
 };
 
-
-//! A class template for bulk phase reaction rate specifications
-template <class RateType, class DataType>
-class BulkRate : public RateType
-{
-public:
-    BulkRate() = default;
-    using RateType::RateType; // inherit constructors
-
-    //! Constructor based on AnyMap content
-    BulkRate(const AnyMap& node, const UnitStack& rate_units={}) {
-        setParameters(node, rate_units);
-    }
-
-    unique_ptr<MultiRateBase> newMultiRate() const override {
-        return unique_ptr<MultiRateBase>(
-            new MultiRate<BulkRate<RateType, DataType>, DataType>);
-    }
-
-    virtual void setParameters(
-        const AnyMap& node, const UnitStack& rate_units) override
-    {
-        RateType::m_negativeA_ok = node.getBool("negative-A", false);
-        if (!node.hasKey("rate-constant")) {
-            RateType::setRateParameters(AnyValue(), node.units(), rate_units);
-            return;
-        }
-        RateType::setRateParameters(node["rate-constant"], node.units(), rate_units);
-    }
-
-    virtual void getParameters(AnyMap& node) const override {
-        if (RateType::m_negativeA_ok) {
-            node["negative-A"] = true;
-        }
-        AnyMap rateNode;
-        RateType::getRateParameters(rateNode);
-        if (!rateNode.empty()) {
-            // RateType object is configured
-            node["rate-constant"] = std::move(rateNode);
-        }
-        if (RateType::type() != "Arrhenius") {
-            node["type"] = RateType::type();
-        }
-    }
-};
-
-typedef BulkRate<Arrhenius3, ArrheniusData> ArrheniusRate;
-
 }
 
 #endif

include/cantera/kinetics/BlowersMaselRate.h

@@ -67,11 +67,11 @@ struct BlowersMaselData : public ReactionData
  *
  * @ingroup arrheniusGroup
  */
-class BlowersMasel : public ArrheniusBase
+class BlowersMaselRate : public ArrheniusBase
 {
 public:
     //! Default constructor.
-    BlowersMasel();
+    BlowersMaselRate();
 
     //! Constructor.
     /*!
@@ -82,7 +82,17 @@ class BlowersMasel : public ArrheniusBase
      *  @param w  Average bond dissociation energy of the bond being formed and
      *      broken in the reaction, in energy units [J/kmol]
      */
-    BlowersMasel(double A, double b, double Ea0, double w);
+    BlowersMaselRate(double A, double b, double Ea0, double w);
+
+    explicit BlowersMaselRate(const AnyMap& node, const UnitStack& rate_units={})
+        : BlowersMaselRate()
+    {
+        setParameters(node, rate_units);
+    }
+
+    unique_ptr<MultiRateBase> newMultiRate() const override {
+        return unique_ptr<MultiRateBase>(new MultiRate<BlowersMaselRate, BlowersMaselData>);
+    }
 
     virtual const std::string type() const override {
         return "Blowers-Masel";
@@ -177,8 +187,6 @@ class BlowersMasel : public ArrheniusBase
     double m_deltaH_R; //!< enthalpy change of reaction (in temperature units)
 };
 
-typedef BulkRate<BlowersMasel, BlowersMaselData> BlowersMaselRate;
-
 }
 
 #endif

include/cantera/kinetics/ChebyshevRate.h

@@ -130,6 +130,8 @@ class ChebyshevRate final : public ReactionRate
     }
     void getParameters(AnyMap& rateNode) const;
 
+    virtual void validate(const std::string& equation, const Kinetics& kin);
+
     //! Update information specific to reaction
     /*!
      *  @param shared_data  data shared by all reactions of a given type

include/cantera/kinetics/Custom.h

@@ -52,6 +52,8 @@ class CustomFunc1Rate final : public ReactionRate
     void getParameters(AnyMap& rateNode, const Units& rate_units=Units(0.)) const;
     using ReactionRate::getParameters;
 
+    virtual void validate(const std::string& equation, const Kinetics& kin) override;
+
     //! Update information specific to reaction
     /*!
      *  @param shared_data  data shared by all reactions of a given type

include/cantera/kinetics/Falloff.h

@@ -215,6 +215,7 @@ class FalloffRate : public ReactionRate
     }
 
     void check(const std::string& equation, const AnyMap& node);
+    virtual void validate(const std::string& equation, const Kinetics& kin);
 
     //! Get flag indicating whether negative A values are permitted
     bool allowNegativePreExponentialFactor() const {
@@ -237,24 +238,24 @@ class FalloffRate : public ReactionRate
     }
 
     //! Get reaction rate in the low-pressure limit
-    Arrhenius3& lowRate() {
+    ArrheniusRate& lowRate() {
         return m_lowRate;
     }
 
     //! Set reaction rate in the low-pressure limit
-    void setLowRate(const Arrhenius3& low);
+    void setLowRate(const ArrheniusRate& low);
 
     //! Get reaction rate in the high-pressure limit
-    Arrhenius3& highRate() {
+    ArrheniusRate& highRate() {
         return m_highRate;
     }
 
     //! Set reaction rate in the high-pressure limit
-    void setHighRate(const Arrhenius3& high);
+    void setHighRate(const ArrheniusRate& high);
 
 protected:
-    Arrhenius3 m_lowRate; //!< The reaction rate in the low-pressure limit
-    Arrhenius3 m_highRate; //!< The reaction rate in the high-pressure limit
+    ArrheniusRate m_lowRate; //!< The reaction rate in the low-pressure limit
+    ArrheniusRate m_highRate; //!< The reaction rate in the high-pressure limit
 
     bool m_chemicallyActivated; //!< Flag labeling reaction as chemically activated
     bool m_negativeA_ok; //!< Flag indicating whether negative A values are permitted
@@ -283,7 +284,7 @@ class LindemannRate final : public FalloffRate
     }
 
     LindemannRate(
-        const Arrhenius3& low, const Arrhenius3& high, const vector_fp& c)
+        const ArrheniusRate& low, const ArrheniusRate& high, const vector_fp& c)
         : LindemannRate()
     {
         m_lowRate = low;
@@ -344,7 +345,7 @@ class TroeRate final : public FalloffRate
         setParameters(node, rate_units);
     }
 
-    TroeRate(const Arrhenius3& low, const Arrhenius3& high, const vector_fp& c)
+    TroeRate(const ArrheniusRate& low, const ArrheniusRate& high, const vector_fp& c)
         : TroeRate()
     {
         m_lowRate = low;
@@ -446,7 +447,7 @@ class SriRate final : public FalloffRate
         setParameters(node, rate_units);
     }
 
-    SriRate(const Arrhenius3& low, const Arrhenius3& high, const vector_fp& c)
+    SriRate(const ArrheniusRate& low, const ArrheniusRate& high, const vector_fp& c)
         : SriRate()
     {
         m_lowRate = low;
@@ -556,7 +557,7 @@ class TsangRate final : public FalloffRate
         setParameters(node, rate_units);
     }
 
-    TsangRate(const Arrhenius3& low, const Arrhenius3& high, const vector_fp& c)
+    TsangRate(const ArrheniusRate& low, const ArrheniusRate& high, const vector_fp& c)
         : TsangRate()
     {
         m_lowRate = low;