Make minor changes in InterfaceRate.cpp and .h

Cantera · Jun 15, 2023 · 47cdc22 · 47cdc22
1 parent deb9bf8
commit 47cdc22
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Showing 2 changed files with 12 additions and 7 deletions.
diff --git a/include/cantera/kinetics/InterfaceRate.h b/include/cantera/kinetics/InterfaceRate.h
@@ -88,7 +88,7 @@ struct InterfaceData : public BlowersMaselData
  * dependence on the activation energy modifier \f$ E_k \f$, polynomial coverage
  * dependence is also available. When the dependence parameter \f$ E_k \f$ is given as
  * a scalar value, the linear dependency is applied whereas if a list of four values
- * are given as \f$ [E^{(1)}_k-E^{(4)}_k] \f$, a polynomial dependency is applied as
+ * are given as \f$ [E^{(1)}_k, ..., E^{(4)}_k] \f$, a polynomial dependency is applied as
  *  \f[
  *      k_f = A T^b \exp \left( - \frac{E_a}{RT} \right)
  *          \prod_k 10^{a_k \theta_k} \theta_k^{m_k}
@@ -127,7 +127,7 @@ class InterfaceRateBase
     //! Add a coverage dependency for species *sp*, with exponential dependence
     //! *a*, power-law exponent *m*, and activation energy dependence *e*,
     //! where *e* is in Kelvin, that is, energy divided by the molar gas constant.
-    virtual void addCoverageDependence(const string& sp, double a, double m, vector_fp e);
+    virtual void addCoverageDependence(const string& sp, double a, double m, const vector_fp& e);
 
     //! Boolean indicating whether rate uses exchange current density formulation
     bool exchangeCurrentDensityFormulation() {
@@ -449,7 +449,7 @@ class InterfaceRate : public RateType, public InterfaceRateBase
         return RateType::activationEnergy() + m_ecov * GasConstant;
     }
 
-    void addCoverageDependence(const string& sp, double a, double m, vector_fp e) override {
+    void addCoverageDependence(const string& sp, double a, double m, const vector_fp& e) override {
         InterfaceRateBase::addCoverageDependence(sp, a, m, e);
         RateType::setCompositionDependence(true);
     }

diff --git a/src/kinetics/InterfaceRate.cpp b/src/kinetics/InterfaceRate.cpp
@@ -154,7 +154,7 @@ void InterfaceRateBase::setCoverageDependencies(const AnyMap& dependencies,
                 E[1] = units.convertActivationEnergy(cov_map["E"], "K");
             } else {
                 m_lindep.push_back(false);
-                auto& E_temp = cov_map["E"].asVector<AnyValue>(4);
+                auto& E_temp = cov_map["E"].asVector<AnyValue>(1, 4);
                 for (size_t i = 0; i < E_temp.size(); i++) {
                     E[i+1] = units.convertActivationEnergy(E_temp[i], "K");
                 }
@@ -168,7 +168,7 @@ void InterfaceRateBase::setCoverageDependencies(const AnyMap& dependencies,
                 E[1] = units.convertActivationEnergy(cov_vec[2], "K");
             } else {
                 m_lindep.push_back(false);
-                auto& E_temp = cov_vec[2].asVector<AnyValue>(4);
+                auto& E_temp = cov_vec[2].asVector<AnyValue>(1, 4);
                 for (size_t i = 0; i < E_temp.size(); i++) {
                     E[i+1] = units.convertActivationEnergy(E_temp[i], "K");
                 }
@@ -219,7 +219,8 @@ void InterfaceRateBase::getCoverageDependencies(AnyMap& dependencies,
 }
 
 void InterfaceRateBase::addCoverageDependence(const std::string& sp,
-                                              double a, double m, vector_fp e)
+                                              double a, double m,
+                                              const vector_fp& e)
 {
     if (std::find(m_cov.begin(), m_cov.end(), sp) == m_cov.end()) {
         m_cov.push_back(sp);
@@ -264,7 +265,11 @@ void InterfaceRateBase::updateFromStruct(const InterfaceData& shared_data) {
     m_mcov = 0.0;
     for (auto& [iCov, iKin] : m_indices) {
         m_acov += m_ac[iCov] * shared_data.coverages[iKin];
-        m_ecov += poly4(shared_data.coverages[iKin], m_ec[iCov].data());
+        if (m_lindep[iCov]) {
+            m_ecov += m_ec[iCov][1] * shared_data.coverages[iKin];
+        } else {
+            m_ecov += poly4(shared_data.coverages[iKin], m_ec[iCov].data());
+        }
         m_mcov += m_mc[iCov] * shared_data.logCoverages[iKin];
     }