[Kinetics] Remove Reaction::type specialization

Cantera · Jul 6, 2022 · f9208d1 · f9208d1
1 parent b5de6dd
commit f9208d1
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Showing 2 changed files with 18 additions and 21 deletions.
diff --git a/include/cantera/kinetics/Reaction.h b/include/cantera/kinetics/Reaction.h
@@ -56,7 +56,7 @@ class Reaction
     void setEquation(const std::string& equation, const Kinetics* kin=0);
 
     //! The type of reaction
-    virtual std::string type() const;
+    std::string type() const;
 
     //! Calculate the units of the rate constant. These are determined by the units
     //! of the standard concentration of the reactant species' phases and the phase
@@ -261,10 +261,6 @@ class ThreeBodyReaction : public Reaction
                       const ArrheniusRate& rate, const ThirdBody& tbody);
 
     ThreeBodyReaction(const AnyMap& node, const Kinetics& kin);
-
-    virtual std::string type() const {
-        return "three-body";
-    }
 };
 
 
@@ -282,8 +278,6 @@ class FalloffReaction : public Reaction
                     const ReactionRate& rate, const ThirdBody& tbody);
 
     FalloffReaction(const AnyMap& node, const Kinetics& kin);
-
-    virtual std::string type() const;
 };
 
 

diff --git a/src/kinetics/Reaction.cpp b/src/kinetics/Reaction.cpp
@@ -221,6 +221,8 @@ void Reaction::setRate(shared_ptr<ReactionRate> rate)
             throw InputFileError("Reaction::setRate", input,
                 "Found superfluous '{}' in pressure-dependent-Arrhenius reaction.",
                 m_third_body->name);
+        } else if (std::dynamic_pointer_cast<FalloffRate>(m_rate)) {
+            m_third_body->mass_action = false;
         }
     } else {
         if (std::dynamic_pointer_cast<FalloffRate>(m_rate)) {
@@ -284,6 +286,9 @@ void Reaction::setEquation(const std::string& equation, const Kinetics* kin)
     if (rate_type == "two-temperature-plasma") {
         // two-temperature-plasma reactions do not use third bodies
         return;
+    } else if (rate_type == "elementary") {
+        // user override
+        return;
     }
 
     std::string third_body;
@@ -361,7 +366,18 @@ void Reaction::setEquation(const std::string& equation, const Kinetics* kin)
 
 std::string Reaction::type() const
 {
-    return "reaction";
+    if (!m_third_body) {
+        return "reaction";
+    }
+
+    auto falloff = std::dynamic_pointer_cast<FalloffRate>(m_rate);
+    if (falloff) {
+        if (falloff->chemicallyActivated()) {
+            return "chemically-activated";
+        }
+        return "falloff";
+    }
+    return "three-body";
 }
 
 UnitStack Reaction::calculateRateCoeffUnits(const Kinetics& kin)
@@ -691,7 +707,6 @@ ThreeBodyReaction::ThreeBodyReaction(const AnyMap& node, const Kinetics& kin)
 FalloffReaction::FalloffReaction()
 {
     m_third_body.reset(new ThirdBody);
-    m_third_body->mass_action = false;
     setRate(newReactionRate(type()));
 }
 
@@ -702,7 +717,6 @@ FalloffReaction::FalloffReaction(const Composition& reactants,
     : Reaction(reactants, products)
 {
     m_third_body = std::make_shared<ThirdBody>(tbody);
-    m_third_body->mass_action = false;
     AnyMap node = rate.parameters();
     node.applyUnits();
     std::string rate_type = node["type"].asString();
@@ -717,7 +731,6 @@ FalloffReaction::FalloffReaction(const Composition& reactants,
 FalloffReaction::FalloffReaction(const AnyMap& node, const Kinetics& kin)
 {
     m_third_body.reset(new ThirdBody);
-    m_third_body->mass_action = false;
     if (!node.empty()) {
         setParameters(node, kin);
         setRate(newReactionRate(node, calculateRateCoeffUnits(kin)));
@@ -726,16 +739,6 @@ FalloffReaction::FalloffReaction(const AnyMap& node, const Kinetics& kin)
     }
 }
 
-std::string FalloffReaction::type() const
-{
-    if (m_rate &&
-        std::dynamic_pointer_cast<FalloffRate>(m_rate)->chemicallyActivated())
-    {
-        return "chemically-activated";
-    }
-    return "falloff";
-}
-
 bool isThreeBody(const Reaction& R)
 {
     // detect explicitly specified collision partner