move the function from InterfaceKinetics to Kinetics

Cantera · Oct 25, 2021 · d6bf509 · d6bf509
1 parent 563b5f3
commit d6bf509
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Showing 4 changed files with 21 additions and 24 deletions.
diff --git a/include/cantera/kinetics/InterfaceKinetics.h b/include/cantera/kinetics/InterfaceKinetics.h
@@ -376,8 +376,6 @@ class InterfaceKinetics : public Kinetics
      */
     int phaseStability(const size_t iphase) const;
 
-    virtual double rxn_enthalpy(const Composition& reactants, const Composition& products);
-
 protected:
     //! Build a SurfaceArrhenius object from a Reaction, taking into account
     //! the possible sticking coefficient form and coverage dependencies

diff --git a/include/cantera/kinetics/Kinetics.h b/include/cantera/kinetics/Kinetics.h
@@ -873,9 +873,7 @@ class Kinetics
         m_root = root;
     }
 
-    virtual double rxn_enthalpy(const Composition& reactants, const Composition& products){
-        return 0;
-    };
+    virtual double reactionEnthalpy(const Composition& reactants, const Composition& products);
 protected:
     //! Cache for saved calculations within each Kinetics object.
     ValueCache m_cache;

diff --git a/src/kinetics/InterfaceKinetics.cpp b/src/kinetics/InterfaceKinetics.cpp
@@ -953,23 +953,4 @@ void InterfaceKinetics::applyStickingCorrection(double T, double* kf)
     }
 }
 
-double InterfaceKinetics::rxn_enthalpy(const Composition& reactants, const Composition& products)
-{
-    for (size_t n = 0; n < nPhases(); n++) {
-        thermo(n).getPartialMolarEnthalpies(m_grt.data() + m_start[n]);
-    }
-    double rxn_deltaH = 0;
-    for (auto iter = products.begin(); iter != products.end(); ++iter) {
-        int k = kineticsSpeciesIndex(iter->first);
-        double stoich = iter->second;
-        rxn_deltaH += m_grt.data()[k] * stoich;
-    }
-    for (auto iter = reactants.begin(); iter != reactants.end(); ++iter) {
-            int k = kineticsSpeciesIndex(iter->first);
-            double stoich = iter->second;
-            rxn_deltaH -= m_grt.data()[k] * stoich;
-        }
-    return rxn_deltaH;
-}
-
 }
diff --git a/src/kinetics/Kinetics.cpp b/src/kinetics/Kinetics.cpp
@@ -633,4 +633,24 @@ shared_ptr<const Reaction> Kinetics::reaction(size_t i) const
     return m_reactions[i];
 }
 
+double Kinetics::reactionEnthalpy(const Composition& reactants, const Composition& products)
+{
+    vector_fp hk(nTotalSpecies());
+    for (size_t n = 0; n < nPhases(); n++) {
+        thermo(n).getPartialMolarEnthalpies(&hk[m_start[n]]);
+    }
+    double rxn_deltaH = 0;
+    for (const auto& product : products) {
+        size_t k = kineticsSpeciesIndex(product.first);
+        double stoich = product.second;
+        rxn_deltaH += hk[k] * stoich;
+    }
+    for (const auto& reactant : reactants) {
+            size_t k = kineticsSpeciesIndex(reactant.first);
+            double stoich = reactant.second;
+            rxn_deltaH -= hk[k] * stoich;
+        }
+    return rxn_deltaH;
+}
+
 }