[Kinetics] Implement InterfaceData

include/cantera/kinetics/MultiRate.h

@@ -106,6 +106,10 @@ class MultiBulkRate final : public MultiRateBase
         m_shared.update(T, extra);
     }
 
+    virtual void update(double T, vector_fp extra) override {
+        m_shared.update(T, extra);
+    }
+
     virtual bool update(const ThermoPhase& bulk, const Kinetics& kin) override {
         return m_shared.update(bulk, kin);
     }

include/cantera/kinetics/MultiRateBase.h

@@ -100,6 +100,12 @@ class MultiRateBase
     //! @param extra  extra parameter (depends on parameterization)
     virtual void update(double T, double extra) = 0;
 
+    //! Update common reaction rate data based on temperature and extra parameter.
+    //! Only used in conjunction with evalSingle and ReactionRate::eval
+    //! @param T  temperature [K]
+    //! @param extra  extra parameter (depends on parameterization)
+    virtual void update(double T, vector_fp extra) = 0;
+
     //! Update data common to reaction rates of a specific type.
     //! This update mechanism is used by Kinetics reaction rate evaluators.
     //! @param bulk  object representing bulk phase

include/cantera/kinetics/ReactionData.h

@@ -45,6 +45,14 @@ struct ReactionData
      */
     virtual void update(double T, double extra);
 
+    //! Update data container based on temperature *T* and an *extra* parameter
+    /**
+     * Only used in conjunction with MultiRateBase::evalSingle / ReactionRate::eval.
+     * This method allows for testing of a reaction rate expression outside of
+     * Kinetics reaction rate evaluators.
+     */
+    virtual void update(double T, vector_fp values);
+
     //! Update data container based on *bulk* phase state
     /**
      * This update mechanism is used by Kinetics reaction rate evaluators.
@@ -110,6 +118,8 @@ struct TwoTempPlasmaData : public ReactionData
 
     virtual void update(double T, double Te) override;
 
+    using ReactionData::update;
+
     virtual void updateTe(double Te);
 
     virtual void invalidateCache() override {
@@ -138,6 +148,8 @@ struct BlowersMaselData : public ReactionData
 
     virtual void update(double T, double deltaH) override;
 
+    using ReactionData::update;
+
     virtual void resize(size_t n_species, size_t n_reactions) override {
         m_grt.resize(n_species, 0.);
         dH.resize(n_reactions, 0.);
@@ -169,6 +181,8 @@ struct FalloffData : public ReactionData
 
     virtual void update(double T, double M) override;
 
+    using ReactionData::update;
+
     //! Perturb third-body concentration vector of data container
     /**
      * The method is used for the evaluation of numerical derivatives.
@@ -219,6 +233,8 @@ struct PlogData : public ReactionData
 
     virtual bool update(const ThermoPhase& bulk, const Kinetics& kin) override;
 
+    using ReactionData::update;
+
     //! Perturb pressure of data container
     /**
      * The method is used for the evaluation of numerical derivatives.
@@ -260,6 +276,8 @@ struct ChebyshevData : public ReactionData
 
     virtual bool update(const ThermoPhase& bulk, const Kinetics& kin) override;
 
+    using ReactionData::update;
+
     //! Perturb pressure of data container
     /**
      * The method is used for the evaluation of numerical derivatives.
@@ -281,6 +299,45 @@ struct ChebyshevData : public ReactionData
     double m_pressure_buf; //!< buffered pressure
 };
 
+
+//! Data container holding shared data specific to InterfaceRate
+/**
+ * The data container `InterfaceData` holds precalculated data common to
+ * all `InterfaceRate` objects.
+ */
+struct InterfaceData : public ReactionData
+{
+    InterfaceData();
+
+    virtual bool update(const ThermoPhase& bulk, const Kinetics& kin) override;
+
+    virtual void update(double T) override;
+
+    virtual void update(double T, vector_fp values) override;
+
+    using ReactionData::update;
+
+    virtual void resize(size_t n_species, size_t n_reactions) override {
+        m_actConc.resize(n_species, 0.);
+        coverages.resize(n_species, 0.);
+        ready = true;
+    }
+
+    bool ready; //!< boolean indicating whether vectors are accessible
+    vector_fp coverages; //!< vector holding surface coverages
+
+protected:
+    int m_state_mf_number; //!< integer that is incremented when composition changes
+
+    //! Array of activity concentrations for each surface species
+    /*!
+     * An array of activity concentrations \f$ Ca_k \f$ that are defined
+     * such that \f$ a_k = Ca_k / C^0_k, \f$ where \f$ C^0_k \f$ is a standard
+     * concentration.
+     */
+    vector_fp m_actConc;
+};
+
 }
 
 #endif

src/kinetics/ReactionData.cpp

@@ -6,6 +6,7 @@
 #include "cantera/kinetics/ReactionData.h"
 #include "cantera/kinetics/Kinetics.h"
 #include "cantera/thermo/ThermoPhase.h"
+#include "cantera/thermo/SurfPhase.h"
 #include "cantera/base/ctexceptions.h"
 
 namespace Cantera
@@ -14,7 +15,13 @@ namespace Cantera
 void ReactionData::update(double T, double extra)
 {
     throw NotImplementedError("ReactionData::update",
-        "ReactionData type does not use extra argument.");
+        "ReactionData type does not use extra scalar argument.");
+}
+
+void ReactionData::update(double T, vector_fp extra)
+{
+    throw NotImplementedError("ReactionData::update",
+        "ReactionData type does not use extra vector argument.");
 }
 
 void ReactionData::perturbTemperature(double deltaT)
@@ -263,4 +270,42 @@ void ChebyshevData::restore()
     m_pressure_buf = -1.;
 }
 
+InterfaceData::InterfaceData()
+    : ready(false)
+    , m_state_mf_number(-1)
+{
+    coverages.resize(1, NAN);
+}
+
+void InterfaceData::update(double T)
+{
+    throw CanteraError("InterfaceData::update",
+        "Missing state information: 'InterfaceData' requires species coverages.");
+}
+
+void InterfaceData::update(double T, vector_fp values)
+{
+    ReactionData::update(T);
+    coverages = values;
+}
+
+bool InterfaceData::update(const ThermoPhase& bulk, const Kinetics& kin)
+{
+    int mf = bulk.stateMFNumber();
+    double T = bulk.temperature();
+    bool changed = false;
+    if (T != temperature) {
+        ReactionData::update(T);
+        changed = true;
+    }
+    if (changed || mf != m_state_mf_number) {
+        bulk.getActivityConcentrations(coverages.data());
+        const auto& surf = dynamic_cast<const SurfPhase&>(bulk);
+        surf.getCoverages(coverages.data());
+        m_state_mf_number = mf;
+        changed = true;
+    }
+    return changed;
+}
+
 }