move ParamsData out of Reactions classes

Author: rrsettgast

src/CMakeLists.txt

@@ -5,6 +5,8 @@ set( hpcReact_headers
      reactions/EquilibriumReactions.hpp
      reactions/KineticReactions.hpp
      reactions/ReactionsBase.hpp
+     reactions/ReactionsParameterData.hpp
+     reactions/ReactionsParameterDataPredefined.hpp
      )
 
 set( hpcReact_sources

src/reactions/KineticReactions.hpp

@@ -34,31 +34,6 @@ class KineticReactions : public ReactionsBase< REAL_TYPE,
 
   static constexpr RealType RConst = 0; //constants::gasConstant;
 
-  template< int NUM_PRIMARY_SPECIES,
-            int NUM_SECONDARY_SPECIES,
-            int NUM_KINETIC_REACTIONS >
-  struct ParamsData : Base::template ParamsData< NUM_PRIMARY_SPECIES, NUM_SECONDARY_SPECIES >
-  {
-    using Base = typename Base::template ParamsData< NUM_PRIMARY_SPECIES, NUM_SECONDARY_SPECIES >;
-    using Base::numPrimarySpecies;
-    using Base::numSecondarySpecies;
-
-    static constexpr INT_TYPE numKineticReactions = NUM_KINETIC_REACTIONS;
-    using PARENT_TYPE = KineticReactions;
-
-    using Base::m_ionSizePrimary;
-    using Base::m_ionSizeSec;
-    using Base::m_chargePrimary;
-    using Base::m_chargeSec;
-    using Base::m_DebyeHuckelA;
-    using Base::m_DebyeHuckelB;
-    using Base::m_WATEQBDot;
-    using Base::m_stoichMatrix;
-
-    REAL_TYPE m_reactionRateConstant[NUM_KINETIC_REACTIONS];
-    REAL_TYPE m_specificSurfaceArea;
-  };
-
   template< typename PARAMS_DATA >
   static HPCREACT_HOST_DEVICE inline void
   computeReactionRates( RealType const & temperature,

src/reactions/ReactionsBase.hpp

@@ -42,33 +42,6 @@ class ReactionsBase
                         RealConstDataArrayView1d const & primarySpeciesConcentration,
                         RealConstDataArrayView1d const & secondarySpeciesConcentration,
                         REAL_TYPE & ionicStrength );
-
-
-  template< int NUM_PRIMARY_SPECIES,
-            int NUM_SECONDARY_SPECIES >
-  struct ParamsData
-  {
-    using PARENT_TYPE = ReactionsBase;
-
-    static constexpr INT_TYPE numPrimarySpecies = NUM_PRIMARY_SPECIES;
-
-    static constexpr INT_TYPE numSecondarySpecies = NUM_SECONDARY_SPECIES;
-
-    REAL_TYPE m_ionSizePrimary[numPrimarySpecies];
-
-    REAL_TYPE m_ionSizeSec[numSecondarySpecies];
-
-    INT_TYPE m_chargePrimary[numPrimarySpecies];
-    INT_TYPE m_chargeSec[numSecondarySpecies];
-
-    REAL_TYPE m_DebyeHuckelA;
-    REAL_TYPE m_DebyeHuckelB;
-    REAL_TYPE m_WATEQBDot;
-
-    REAL_TYPE m_stoichMatrix[numSecondarySpecies][numPrimarySpecies];
-
-  };
-
 };
 
 } // namespace hpcReact

src/reactions/ReactionsParameterData.hpp

@@ -0,0 +1,60 @@
+#pragma once
+
+
+namespace hpcReact
+{
+
+  template< typename REAL_TYPE,
+            typename INT_TYPE,
+            int NUM_PRIMARY_SPECIES,
+            int NUM_SECONDARY_SPECIES >
+  struct EquilibriumReactionsParameterData
+  {
+    using RealType = REAL_TYPE;
+    using IntType = INT_TYPE;
+
+    static constexpr INT_TYPE numPrimarySpecies = NUM_PRIMARY_SPECIES;
+    static constexpr INT_TYPE numSecondarySpecies = NUM_SECONDARY_SPECIES;
+
+    REAL_TYPE m_ionSizePrimary[numPrimarySpecies];
+
+    REAL_TYPE m_ionSizeSec[numSecondarySpecies];
+
+    INT_TYPE m_chargePrimary[numPrimarySpecies];
+    INT_TYPE m_chargeSec[numSecondarySpecies];
+
+    REAL_TYPE m_DebyeHuckelA;
+    REAL_TYPE m_DebyeHuckelB;
+    REAL_TYPE m_WATEQBDot;
+
+    REAL_TYPE m_stoichMatrix[numSecondarySpecies][numPrimarySpecies];
+
+  };
+
+  template< typename REAL_TYPE,
+            typename INT_TYPE,
+            int NUM_PRIMARY_SPECIES,
+            int NUM_SECONDARY_SPECIES,
+            int NUM_KINETIC_REACTIONS >
+  struct KineticReactionsParameterData : EquilibriumReactionsParameterData< REAL_TYPE, INT_TYPE, NUM_PRIMARY_SPECIES, NUM_SECONDARY_SPECIES >
+  {
+    using Base = EquilibriumReactionsParameterData<REAL_TYPE, INT_TYPE, NUM_PRIMARY_SPECIES, NUM_SECONDARY_SPECIES >;
+    using Base::numPrimarySpecies;
+    using Base::numSecondarySpecies;
+
+    static constexpr INT_TYPE numKineticReactions = NUM_KINETIC_REACTIONS;
+
+    using Base::m_ionSizePrimary;
+    using Base::m_ionSizeSec;
+    using Base::m_chargePrimary;
+    using Base::m_chargeSec;
+    using Base::m_DebyeHuckelA;
+    using Base::m_DebyeHuckelB;
+    using Base::m_WATEQBDot;
+    using Base::m_stoichMatrix;
+
+    REAL_TYPE m_reactionRateConstant[NUM_KINETIC_REACTIONS];
+    REAL_TYPE m_specificSurfaceArea;
+  };
+
+}

src/reactions/ReactionsParameterDataPredefined.hpp

@@ -0,0 +1,32 @@
+#pragma once
+
+#include "ReactionsParameterData.hpp"
+
+namespace hpcReact
+{
+
+  constexpr
+  EquilibriumReactionsParameterData< double, int, 7, 11 > chemicalReactionsParams = 
+  { { 9.00, 4.00, 6.00, 4.00, 3.00, 8.00, 4.00 },
+    { 3.50, 3.00, 4.50, 3.00, 4.00, 3.00, 3.00, 4.00, 3.00, 3.00, 4.00 },
+    { 1, -1, 2, -2, -1, 2, 1 },
+    { -1, 0, -2, 0, 1, 0, 0, 1, 0, 0, -1},
+    0.5465,
+    0.3346,
+    0.0438,
+    { { -1, 0, 0, 0, 0, 0, 0 },
+      {  1, 1, 0, 0, 0, 0, 0 },
+      { -1, 1, 0, 0, 0, 0, 0 },
+      {  1, 1, 0, 0, 0, 0, 0 },
+      {  0, 1, 1, 0, 0, 0, 0 },
+      { -1, 1, 1, 0, 0, 0, 0 },
+      {  0, 0, 1, 1, 0, 0, 0 },
+      {  0, 0, 1, 1, 0, 0, 0 },
+      {  0, 0, 1, 0, 2, 0, 0 },
+      {  0, 0, 0, 1, 0, 1, 0 },
+      {  0, 0, 0, 1, 0, 0, 1 } 
+    } 
+  };
+
+
+} // namespace hpcReact