[Kinetics] Reaction objects have Falloff objects

This approach actually makes use of the fact that we have a Falloff type.

include/cantera/kinetics/FalloffFactory.h

@@ -11,6 +11,7 @@
 
 #include "cantera/base/FactoryBase.h"
 #include "cantera/base/ct_thread.h"
+#include "cantera/base/smart_ptr.h"
 #include "cantera/kinetics/Falloff.h"
 
 namespace Cantera
@@ -71,5 +72,8 @@ private:
     static mutex_t falloff_mutex;
 };
 
+//! @copydoc FalloffFactory::newFalloff
+shared_ptr<Falloff> newFalloff(int type, const vector_fp& c);
+
 }
 #endif

include/cantera/kinetics/FalloffMgr.h

@@ -9,6 +9,7 @@
 
 #include "reaction_defs.h"
 #include "FalloffFactory.h"
+#include "cantera/base/global.h"
 
 namespace Cantera
 {
@@ -29,17 +30,6 @@ public:
         //else m_factory = f;
     }
 
-    //! Destructor. Deletes all installed falloff function calculators.
-    virtual ~FalloffMgr() {
-        for (size_t i = 0; i < m_falloff.size(); i++) {
-            delete m_falloff[i];
-        }
-        //if (m_factory) {
-        //FalloffFactory::deleteFalloffFactory();
-        //m_factory = 0;
-        //}
-    }
-
     //! Install a new falloff function calculator.
     /*
      * @param rxn Index of the falloff reaction. This will be used to
@@ -47,11 +37,26 @@ public:
      * @param falloffType of falloff function to install.
      * @param reactionType Either `FALLOFF_RXN` or `CHEMACT_RXN`
      * @param c vector of coefficients for the falloff function.
+     * @deprecated Use install(size_t, int, shared_ptr<Falloff>). To be removed
+     *     after Cantera 2.2.
      */
     void install(size_t rxn, int falloffType, int reactionType,
                  const vector_fp& c) {
+        warn_deprecated("FalloffMgr::install(size_t, int, int, const vector_fp&)",
+            "Use install(size_t, int, shared_ptr<Falloff>). To be removed after Cantera 2.2.");
+        shared_ptr<Falloff> f(m_factory->newFalloff(falloffType,c));
+        install(rxn, reactionType, f);
+    }
+
+    //! Install a new falloff function calculator.
+    /*
+     * @param rxn Index of the falloff reaction. This will be used to
+     *     determine which array entry is modified in method pr_to_falloff.
+     * @param reactionType Either `FALLOFF_RXN` or `CHEMACT_RXN`
+     * @param f The falloff function.
+     */
+    void install(size_t rxn, int reactionType, shared_ptr<Falloff> f) {
         m_rxn.push_back(rxn);
-        Falloff* f = m_factory->newFalloff(falloffType,c);
         m_offset.push_back(m_worksize);
         m_worksize += f->workSize();
         m_falloff.push_back(f);
@@ -96,7 +101,7 @@ public:
 
 protected:
     std::vector<size_t> m_rxn;
-    std::vector<Falloff*> m_falloff;
+    std::vector<shared_ptr<Falloff> > m_falloff;
     FalloffFactory* m_factory;
     vector_int m_loc;
     std::vector<vector_fp::difference_type> m_offset;

include/cantera/kinetics/Reaction.h

@@ -8,6 +8,7 @@
 #include "cantera/base/utilities.h"
 #include "cantera/base/smart_ptr.h"
 #include "cantera/kinetics/RxnRates.h"
+#include "cantera/kinetics/Falloff.h"
 
 namespace Cantera
 {
@@ -128,8 +129,7 @@ public:
     FalloffReaction();
     FalloffReaction(const Composition& reactants, const Composition& products,
                     const Arrhenius& low_rate, const Arrhenius& high_rate,
-                    const ThirdBody& tbody, int falloff_type,
-                    const vector_fp& falloff_params);
+                    const ThirdBody& tbody);
     virtual std::string reactantString() const;
     virtual std::string productString() const;
     virtual void validate();
@@ -143,13 +143,9 @@ public:
     //! Relative efficiencies of third-body species in enhancing the reaction rate
     ThirdBody third_body;
 
-    //! Type of falloff parameterization to use. Values are defined in
-    //! reaction_defs.h, with names ending in `FALLOFF`.
-    int falloff_type;
-
-    //! Values used in the falloff parameterization. Meaning of each parameter
-    //! depends on #falloff_type.
-    vector_fp falloff_parameters;
+    //! Falloff function which determines how low_rate and high_rate are
+    //! combined to determine the rate constant for the reaction.
+    shared_ptr<Falloff> falloff;
 };
 
 //! A reaction where the rate decreases as pressure increases due to collisional
@@ -162,8 +158,7 @@ public:
     ChemicallyActivatedReaction();
     ChemicallyActivatedReaction(const Composition& reactants,
         const Composition& products, const Arrhenius& low_rate,
-        const Arrhenius& high_rate, const ThirdBody& tbody, int falloff_type,
-        const vector_fp& falloff_params);
+        const Arrhenius& high_rate, const ThirdBody& tbody);
 };
 
 //! A pressure-dependent reaction parameterized by logarithmically interpolating

src/kinetics/FalloffFactory.cpp

@@ -32,4 +32,10 @@ Falloff* FalloffFactory::newFalloff(int type, const vector_fp& c)
     return f;
 }
 
+shared_ptr<Falloff> newFalloff(int type, const vector_fp& c)
+{
+    shared_ptr<Falloff> f(FalloffFactory::factory()->newFalloff(type, c));
+    return f;
+}
+
 }

src/kinetics/GasKinetics.cpp

@@ -361,8 +361,7 @@ void GasKinetics::addFalloffReaction(FalloffReaction& r)
                             r.third_body.default_efficiency);
 
     // install the falloff function calculator for this reaction
-    m_falloffn.install(m_nfall, r.falloff_type, r.reaction_type,
-                       r.falloff_parameters);
+    m_falloffn.install(m_nfall, r.reaction_type, r.falloff);
 
     // increment the falloff reaction counter
     ++m_nfall;

src/kinetics/Reaction.cpp

@@ -3,6 +3,7 @@
  */
 
 #include "cantera/kinetics/Reaction.h"
+#include "cantera/kinetics/FalloffFactory.h"
 #include "cantera/base/ctml.h"
 #include "cantera/base/Array.h"
 #include <sstream>
@@ -157,21 +158,17 @@ std::string ThirdBodyReaction::productString() const {
 
 FalloffReaction::FalloffReaction()
     : Reaction(FALLOFF_RXN)
-    , falloff_type(-1)
 {
 }
 
 FalloffReaction::FalloffReaction(
         const Composition& reactants_, const Composition& products_,
         const Arrhenius& low_rate_, const Arrhenius& high_rate_,
-        const ThirdBody& tbody, int type,
-        const vector_fp& params)
+        const ThirdBody& tbody)
     : Reaction(FALLOFF_RXN, reactants_, products_)
     , low_rate(low_rate_)
     , high_rate(high_rate_)
     , third_body(tbody)
-    , falloff_type(type)
-    , falloff_parameters(params)
 {
 }
 
@@ -212,10 +209,8 @@ ChemicallyActivatedReaction::ChemicallyActivatedReaction()
 ChemicallyActivatedReaction::ChemicallyActivatedReaction(
         const Composition& reactants_, const Composition& products_,
         const Arrhenius& low_rate_, const Arrhenius& high_rate_,
-        const ThirdBody& tbody, int falloff_type,
-        const vector_fp& falloff_params)
-    : FalloffReaction(reactants_, products_, low_rate, high_rate, tbody,
-                      falloff_type, falloff_params)
+        const ThirdBody& tbody)
+    : FalloffReaction(reactants_, products_, low_rate, high_rate, tbody)
 {
     reaction_type = CHEMACT_RXN;
 }
@@ -300,26 +295,28 @@ void readFalloff(FalloffReaction& R, const XML_Node& rc_node)
 {
     XML_Node& falloff = rc_node.child("falloff");
     std::vector<std::string> p;
+    vector_fp falloff_parameters;
     getStringArray(falloff, p);
     size_t np = p.size();
     for (size_t n = 0; n < np; n++) {
-        R.falloff_parameters.push_back(fpValueCheck(p[n]));
+        falloff_parameters.push_back(fpValueCheck(p[n]));
     }
 
+    int falloff_type = 0;
     if (lowercase(falloff["type"]) == "lindemann") {
-        R.falloff_type = SIMPLE_FALLOFF;
+        falloff_type = SIMPLE_FALLOFF;
         if (np != 0) {
             throw CanteraError("readFalloff", "Lindemann parameterization "
                 "takes no parameters, but " + int2str(np) + "were given");
         }
     } else if (lowercase(falloff["type"]) == "troe") {
-        R.falloff_type = TROE_FALLOFF;
+        falloff_type = TROE_FALLOFF;
         if (np != 3 && np != 4) {
             throw CanteraError("readFalloff", "Troe parameterization takes "
                 "3 or 4 parameters, but " + int2str(np) + "were given");
         }
     } else if (lowercase(falloff["type"]) == "sri") {
-        R.falloff_type = SRI_FALLOFF;
+        falloff_type = SRI_FALLOFF;
         if (np != 3 && np != 5) {
             throw CanteraError("readFalloff", "SRI parameterization takes "
                 "3 or 5 parameters, but " + int2str(np) + "were given");
@@ -328,6 +325,7 @@ void readFalloff(FalloffReaction& R, const XML_Node& rc_node)
         throw CanteraError("readFalloff", "Unrecognized falloff type: '" +
             falloff["type"] + "'");
     }
+    R.falloff = newFalloff(falloff_type, falloff_parameters);
 }
 
 void readEfficiencies(ThirdBody& tbody, const XML_Node& rc_node)

test/kinetics/kineticsFromScratch.cpp

@@ -125,8 +125,8 @@ TEST_F(KineticsFromScratch, add_falloff_reaction)
     ThirdBody tbody;
     tbody.efficiencies = parseCompString("AR:0.7 H2:2.0 H2O:6.0");
     shared_ptr<FalloffReaction> R(new FalloffReaction(reac, prod, low_rate,
-                                                      high_rate, tbody, TROE_FALLOFF,
-                                                      falloff_params));
+                                                      high_rate, tbody));
+    R->falloff = newFalloff(TROE_FALLOFF, falloff_params);
     kin.addReaction(R);
     kin.finalize();
     check_rates(2);