delete the redundant checks and fix the code format

Cantera · Oct 25, 2021 · c1408b4 · c1408b4
1 parent d6bf509
commit c1408b4
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Showing 4 changed files with 13 additions and 106 deletions.
diff --git a/include/cantera/kinetics/Reaction.h b/include/cantera/kinetics/Reaction.h
@@ -57,7 +57,10 @@ class Reaction
     virtual void validate();
 
     //! New validate function takes kinetics object as the input
-    virtual void validate(Kinetics& kin);
+    //! Perform validation checks that need access to a complete
+    //! Kinetics objects, for example to retrieve information about
+    //! reactant / product species.
+    virtual void validate(Kinetics& kin){};
 
     //! Return the parameters such that an identical Reaction could be reconstructed
     //! using the newReaction() function. Behavior specific to derived classes is
@@ -191,8 +194,7 @@ class ElementaryReaction2 : public Reaction
                         const Arrhenius& rate);
 
     virtual void validate();
-    //! New validate function takes kinetics object as the input
-    virtual void validate(Kinetics& kin);
+    virtual void validate(Kinetics& kin){};
     virtual void getParameters(AnyMap& reactionNode) const;
 
     virtual std::string type() const {
@@ -275,8 +277,7 @@ class FalloffReaction : public Reaction
     virtual std::string productString() const;
 
     virtual void validate();
-    //! New validate function takes kinetics object as the input
-    virtual void validate(Kinetics& kin);
+    virtual void validate(Kinetics& kin){};
     virtual void calculateRateCoeffUnits(const Kinetics& kin);
     virtual void getParameters(AnyMap& reactionNode) const;
 
@@ -340,8 +341,7 @@ class PlogReaction2 : public Reaction
     }
 
     virtual void validate();
-    //! New validate function takes kinetics object as the input
-    virtual void validate(Kinetics& kin);
+    virtual void validate(Kinetics& kin){};
     virtual void getParameters(AnyMap& reactionNode) const;
 
     Plog rate;
@@ -392,8 +392,6 @@ class InterfaceReaction : public ElementaryReaction2
     virtual void calculateRateCoeffUnits(const Kinetics& kin);
     virtual void getParameters(AnyMap& reactionNode) const;
 
-    virtual void validate();
-    //! New validate function takes kinetics object as the input
     virtual void validate(Kinetics& kin);
 
     virtual std::string type() const {
@@ -448,8 +446,7 @@ class BlowersMaselReaction: public Reaction
     virtual void getParameters(AnyMap& reactionNode) const;
 
     virtual void validate();
-    //! New validate function takes kinetics object as the input
-    virtual void validate(Kinetics& kin);
+    virtual void validate(Kinetics& kin){};
     virtual std::string type() const {
         return "Blowers-Masel";
     }

diff --git a/include/cantera/kinetics/RxnRates.h b/include/cantera/kinetics/RxnRates.h
@@ -216,7 +216,6 @@ class BlowersMasel
         return m_w;
     }
 
-
 protected:
     doublereal m_logA, m_b, m_A, m_w, m_E0;
 };

diff --git a/src/kinetics/Reaction.cpp b/src/kinetics/Reaction.cpp
@@ -119,42 +119,6 @@ void Reaction::validate()
     }
 }
 
-void Reaction::validate(Kinetics& kin)
-{
-    if (!allow_nonreactant_orders) {
-        for (const auto& order : orders) {
-            if (reactants.find(order.first) == reactants.end()) {
-                throw InputFileError("Reaction::validate", input,
-                    "Reaction order specified for non-reactant species '{}'",
-                    order.first);
-           }
-        }
-    }
-
-    if (!allow_negative_orders) {
-        for (const auto& order : orders) {
-            if (order.second < 0.0) {
-                throw InputFileError("Reaction::validate", input,
-                    "Negative reaction order specified for species '{}'",
-                    order.first);
-            }
-        }
-    }
-    // If reaction orders are specified, then this reaction does not follow
-    // mass-action kinetics, and is not an elementary reaction. So check that it
-    // is not reversible, since computing the reverse rate from thermochemistry
-    // only works for elementary reactions.
-    if (reversible && !orders.empty()) {
-        throw InputFileError("Reaction::validate", input,
-            "Reaction orders may only be given for irreversible reactions");
-    }
-
-    // Call validation of reaction rate evaluator
-    if (!usesLegacy()) {
-        m_rate->validate(equation());
-    }
-}
-
 AnyMap Reaction::parameters(bool withInput) const
 {
     AnyMap out;
@@ -470,17 +434,6 @@ void ElementaryReaction2::validate()
     }
 }
 
-void ElementaryReaction2::validate(Kinetics& kin)
-{
-    Reaction::validate(kin);
-    if (!allow_negative_pre_exponential_factor &&
-        rate.preExponentialFactor() < 0) {
-        throw InputFileError("ElementaryReaction2::validate", input,
-            "Undeclared negative pre-exponential factor found in reaction '"
-            + equation() + "'");
-    }
-}
-
 void ElementaryReaction2::getParameters(AnyMap& reactionNode) const
 {
     Reaction::getParameters(reactionNode);
@@ -654,22 +607,6 @@ void FalloffReaction::validate()
     }
 }
 
-void FalloffReaction::validate(Kinetics&kin)
-{
-    Reaction::validate(kin);
-    if (!allow_negative_pre_exponential_factor &&
-        (low_rate.preExponentialFactor() < 0 ||
-         high_rate.preExponentialFactor() < 0)) {
-        throw InputFileError("FalloffReaction::validate", input, "Negative "
-            "pre-exponential factor found for reaction '" + equation() + "'");
-    }
-    if (low_rate.preExponentialFactor() * high_rate.preExponentialFactor() < 0) {
-        throw InputFileError("FalloffReaction::validate", input, "High and "
-            "low rate pre-exponential factors must have the same sign."
-            "Reaction: '{}'", equation());
-    }
-}
-
 void FalloffReaction::calculateRateCoeffUnits(const Kinetics& kin)
 {
     Reaction::calculateRateCoeffUnits(kin);
@@ -828,13 +765,8 @@ void InterfaceReaction::getParameters(AnyMap& reactionNode) const
     }
 }
 
-void InterfaceReaction::validate() {
-    ElementaryReaction::validate();
-}
-
-void InterfaceReaction::validate(Kinetics& kin) 
+void InterfaceReaction::validate(Kinetics& kin)
 {
-    ElementaryReaction::validate(kin);
     if (is_sticking_coefficient) {
         fmt::memory_buffer err_reactions;
         double T[] = {200.0, 500.0, 1000.0, 2000.0, 5000.0, 10000.0};
@@ -896,17 +828,6 @@ void BlowersMaselReaction::validate()
     }
 }
 
-void BlowersMaselReaction::validate(Kinetics& kin)
-{
-    Reaction::validate(kin);
-    if (!allow_negative_pre_exponential_factor &&
-        rate.preExponentialFactor() < 0) {
-        throw InputFileError("BlowersMaselReaction::validate", input,
-            "Undeclared negative pre-exponential factor found in reaction '"
-            + equation() + "'");
-    }
-}
-
 BlowersMaselReaction::BlowersMaselReaction(const Composition& reactants_,
                                            const Composition& products_,
                                            const BlowersMasel& rate_)
@@ -984,16 +905,16 @@ void BlowersMaselInterfaceReaction::getParameters(AnyMap& reactionNode) const
 
 void BlowersMaselInterfaceReaction::validate(Kinetics& kin)
 {
-    BlowersMaselReaction::validate(kin);
     if (is_sticking_coefficient) {
-        doublereal original_T = kin.thermo().temperature();
-        doublereal original_P = kin.thermo().pressure();
+        double original_T = kin.thermo().temperature();
+        double original_P = kin.thermo().pressure();
         fmt::memory_buffer err_reactions;
         doublereal T[] = {200.0, 500.0, 1000.0, 2000.0, 5000.0, 10000.0};
         size_t length_T = sizeof(T) / sizeof(T[0]);
+        // auto& interface_kin = dynamic_cast<InterfaceKinetics&>(kin);
         for (size_t i=0; i < length_T; i++) {
             kin.thermo().setState_TP(T[i], original_P);
-            double rxn_deltaH = kin.rxn_enthalpy(reactants, products);
+            double rxn_deltaH = kin.reactionEnthalpy(reactants, products);
             double k = rate.updateRC(log(T[i]), 1/T[i], rxn_deltaH);
             if (k > 1) {
                 format_to(err_reactions,
@@ -1739,12 +1660,6 @@ void PlogReaction2::validate()
     rate.validate(equation());
 }
 
-void PlogReaction2::validate(Kinetics& kin)
-{
-    Reaction::validate(kin);
-    rate.validate(equation());
-}
-
 void setupChebyshevReaction(ChebyshevReaction2& R, const XML_Node& rxn_node)
 {
     XML_Node& rc = rxn_node.child("rateCoeff");

diff --git a/src/kinetics/RxnRates.cpp b/src/kinetics/RxnRates.cpp
@@ -5,8 +5,6 @@
 
 #include "cantera/kinetics/RxnRates.h"
 #include "cantera/base/AnyMap.h"
-#include "cantera/base/global.h"
-#include <math.h>
 
 namespace Cantera
 {
@@ -90,7 +88,6 @@ void Arrhenius::getParameters(AnyMap& rateNode, const Units& rate_units) const
     rateNode.setFlowStyle();
 }
 
-
 BlowersMasel::BlowersMasel()
     : m_logA(-1.0E300)
     , m_b(0.0)
@@ -131,7 +128,6 @@ void BlowersMasel::getParameters(AnyMap& rateNode, const Units& rate_units) cons
     rateNode.setFlowStyle();
 }
 
-
 SurfaceArrhenius::SurfaceArrhenius()
     : m_b(0.0)
     , m_E(0.0)