[Kinetics] A, b, and Ea can be modified in memory

Cantera · Mar 29, 2021 · 1eca0d8 · 1eca0d8
1 parent 155f467
commit 1eca0d8
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Showing 4 changed files with 52 additions and 9 deletions.
diff --git a/include/cantera/kinetics/MultiRate.h b/include/cantera/kinetics/MultiRate.h
@@ -35,6 +35,8 @@ class MultiRateBase
     virtual void add(const size_t rxn_index,
                      shared_ptr<ReactionRateBase> rate) = 0;
 
+    virtual ReactionRateBase& rate(size_t rxn_index) = 0;
+
     //! Replace reaction rate object handled by the evaluator
     //! @param rxn_index  index of reaction
     //! @param rate  reaction rate object
@@ -70,6 +72,11 @@ class MultiBulkRates final : public MultiRateBase
         m_bases[j] = nullptr;
     }
 
+    virtual ReactionRateBase& rate(size_t rxn_index) override {
+        size_t j = m_indices[rxn_index];
+        return static_cast<ReactionRateBase&>(m_rates[j]);
+    }
+
     virtual void add(const size_t rxn_index,
                      shared_ptr<ReactionRateBase> rate) override {
         if (typeid(*rate) != typeid(RateType)) {

diff --git a/include/cantera/kinetics/ReactionRate.h b/include/cantera/kinetics/ReactionRate.h
@@ -240,19 +240,13 @@ class ArrheniusRate final : public ReactionRate<ArrheniusData>, public Arrhenius
 
     //! Set the pre-exponential factor *A* (in m, kmol, s to powers depending
     //! on the reaction order)
-    void setPreExponentialFactor(double A) {
-        m_A = A;
-    }
+    void setPreExponentialFactor(double A);
 
     //! Set the temperature exponent *b*
-    void setTemperatureExponent(double b) {
-        m_b = b;
-    }
+    void setTemperatureExponent(double b);
 
     //! Set the activation energy [J/kmol]
-    void setActivationEnergy(double E) {
-        m_E = E / GasConstant;
-    }
+    void setActivationEnergy(double E);
 
     //! Return the activation energy [J/kmol]
     double activationEnergy() const {

diff --git a/interfaces/cython/cantera/test/test_reaction.py b/interfaces/cython/cantera/test/test_reaction.py
@@ -84,6 +84,23 @@ def test_pre_exponential_factor2(self):
         self.assertNear(sol.forward_rate_constants[self._index],
                         2 * self.gas.forward_rate_constants[self._index], 1.e-6)
 
+    def test_temperature_exponent1(self):
+        rc = self.rate(self.gas.T, self.gas.P)
+        self.rate.temperature_exponent += 1
+        self.assertNear(self.rate(self.gas.T, self.gas.P), rc * self.gas.T, 1.e-6)
+
+    def test_temperature_exponent2(self):
+        # modify value in memory
+        b = self.gas.reaction(self._index).rate.temperature_exponent
+        sol = ct.Solution('kineticsfromscratch.yaml')
+        sol.TPX = self.gas.TPX
+        sol.reaction(self._index).rate.temperature_exponent += 1
+        self.assertNear(sol.reaction(self._index).rate.temperature_exponent, b + 1, 1.e-6)
+        sol.TP = 1000, ct.one_atm
+        self.gas.TP = 1000, ct.one_atm
+        self.assertNear(sol.forward_rate_constants[self._index],
+                        self.gas.forward_rate_constants[self._index] * self.gas.T, 1.e-6)
+
     def test_allow_negative_pre_exponential_factor1(self):
         self.assertFalse(self.rate.allow_negative_pre_exponential_factor)
         self.rate.allow_negative_pre_exponential_factor = True

diff --git a/src/kinetics/ReactionRate.cpp b/src/kinetics/ReactionRate.cpp
@@ -4,6 +4,7 @@
 // at https://cantera.org/license.txt for license and copyright information.
 
 #include "cantera/kinetics/ReactionRate.h"
+#include "cantera/kinetics/MultiRate.h"
 #include "cantera/numerics/Func1.h"
 #include "cantera/base/AnyMap.h"
 
@@ -70,6 +71,30 @@ void ArrheniusRate::validate(const std::string& equation) {
     }
 }
 
+void ArrheniusRate::setPreExponentialFactor(double A) {
+    m_A = A;
+    if (m_evaluator) {
+        static_cast<ArrheniusRate&>(
+            m_evaluator->rate(m_index)).setPreExponentialFactor(A);
+    }
+}
+
+void ArrheniusRate::setTemperatureExponent(double b) {
+    m_b = b;
+    if (m_evaluator) {
+        static_cast<ArrheniusRate&>(
+            m_evaluator->rate(m_index)).setTemperatureExponent(b);
+    }
+}
+
+void ArrheniusRate::setActivationEnergy(double E) {
+    m_E = E / GasConstant;
+    if (m_evaluator) {
+        static_cast<ArrheniusRate&>(
+            m_evaluator->rate(m_index)).setActivationEnergy(E);
+    }
+}
+
 PlogRate::PlogRate()
     : ReactionRate()
     , Plog() {}