removed ad-hoc parts for momasMedium

Author: frankfeifan

src/reactions/exampleSystems/MoMasBenchmark.hpp

@@ -140,7 +140,7 @@ constexpr mediumCaseType mediumCaseParams =
     0.0,   // C7 = -8X2 + 2X4
     0.0,   // CS1 = 3X2 + X3 + S
     0.0,   // CS2 = -3X2 + X4 + 2S
-    0.01    // Cc = -3X2 + X4 (kinetic)
+    2.0    // Cc = -3X2 + X4 (kinetic)
   },
 
   // Flag of mobile secondary species

src/reactions/reactionsSystems/KineticReactions_impl.hpp

@@ -236,9 +236,8 @@ KineticReactions< REAL_TYPE,
     }
 
     // get/calculate the forward and reverse rate constants for this reaction
-    // RealType const rateConstant = params.rateConstantForward( r ); //* exp( -params.m_activationEnergy[r] / ( constants::R *
+    RealType const rateConstant = params.rateConstantForward( r ); //* exp( -params.m_activationEnergy[r] / ( constants::R *
     // temperature ) );
-    RealType rateConstant;
     RealType const equilibriumConstant = params.equilibriumConstant( r );
 
     RealType quotient = 1.0;
@@ -254,8 +253,6 @@ KineticReactions< REAL_TYPE,
       }
       quotient = exp( logQuotient );
 
-      rateConstant = quotient < equilibriumConstant ? params.rateConstantForward( r ) : params.rateConstantReverse( r );
-
       if constexpr( CALCULATE_DERIVATIVES )
       {
         for( IntType i = 0; i < PARAMS_DATA::numSpecies(); ++i )
@@ -274,8 +271,6 @@ KineticReactions< REAL_TYPE,
         RealType const productTerm_i = speciesConcentration[i] > 1e-100 ? pow( speciesConcentration[i], s_ri ) : 0.0;
         quotient *= productTerm_i;
       }
-
-      rateConstant = quotient < equilibriumConstant ? params.rateConstantForward( r ) : params.rateConstantReverse( r );
 
       if constexpr( CALCULATE_DERIVATIVES )
       {

src/reactions/reactionsSystems/Parameters.hpp

@@ -100,8 +100,7 @@ struct KineticReactionsParameters
   RealType stoichiometricMatrix( IndexType const r, int const i ) const { return m_stoichiometricMatrix[r][i]; }
   RealType rateConstantForward( IndexType const r ) const { return m_rateConstantForward[r]; }
   RealType rateConstantReverse( IndexType const r ) const { return m_rateConstantReverse[r]; }
-  // RealType equilibriumConstant( IndexType const r ) const { return m_rateConstantForward[r] / m_rateConstantReverse[r]; }
-   RealType equilibriumConstant( IndexType const r ) const { return m_equilibiriumConstant[r]; } // Just for MoMaS medium now
+  RealType equilibriumConstant( IndexType const r ) const { return m_rateConstantForward[r] / m_rateConstantReverse[r]; }
 
 
   CArrayWrapper< RealType, NUM_REACTIONS, NUM_SPECIES > m_stoichiometricMatrix;