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Change to Signed Char for StoichMatrix Date Type #18

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4 changes: 2 additions & 2 deletions src/reactions/exampleSystems/BulkGeneric.hpp
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Expand Up @@ -45,7 +45,7 @@ namespace bulkGeneric
// um1Constants };


using simpleKineticTestType = reactionsSystems::MixedReactionsParameters< double, int, int, 5, 2, 0 >;
using simpleKineticTestType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 5, 2, 0 >;

constexpr
simpleKineticTestType
Expand All @@ -68,7 +68,7 @@ simpleKineticTestRateParams =
0
};

using simpleTestType = reactionsSystems::MixedReactionsParameters< double, int, int, 5, 2, 2 >;
using simpleTestType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 5, 2, 2 >;

constexpr
simpleTestType
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2 changes: 1 addition & 1 deletion src/reactions/exampleSystems/ChainGeneric.hpp
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Expand Up @@ -19,7 +19,7 @@ namespace ChainGeneric
{
// *****UNCRUSTIFY-OFF******

using serialAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, int, 3, 3, 0 >;
using serialAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 3, 3, 0 >;

constexpr serialAllKineticType serialAllKineticParams =
{
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4 changes: 2 additions & 2 deletions src/reactions/exampleSystems/MoMasBenchmark.hpp
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Expand Up @@ -19,8 +19,8 @@ namespace MoMasBenchmark
{
// *****UNCRUSTIFY-OFF******

using easyCaseType = reactionsSystems::MixedReactionsParameters< double, int, int, 12, 7, 7 >;
using mediumCaseType = reactionsSystems::MixedReactionsParameters< double, int, int, 14, 10, 9 >;
using easyCaseType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 12, 7, 7 >;
using mediumCaseType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 14, 10, 9 >;

constexpr easyCaseType easyCaseParams =
{
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10 changes: 5 additions & 5 deletions src/reactions/geochemistry/Carbonate.hpp
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Expand Up @@ -24,7 +24,7 @@ namespace geochemistry
namespace carbonate
{

constexpr CArrayWrapper<double, 10, 17> stoichMatrix =
constexpr CArrayWrapper<signed char, 10, 17> stoichMatrix =
{ // OH- CO2 CO3-2 CaHCO3+ CaSO4 CaCl+ CaCl2 MgSO4 NaSO4- CaCO3 H+ HCO3- Ca+2 SO4-2 Cl- Mg+2 Na+
{ -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0 }, // OH- + H+ = H2O
{ 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0 }, // CO2 + H2O = H+ + HCO3-
Expand All @@ -38,7 +38,7 @@ constexpr CArrayWrapper<double, 10, 17> stoichMatrix =
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, -1, 1, 1, 0, 0, 0, 0 } // CaCO3(s) + H+ = Ca+2 + HCO3- (kinetic)
};

constexpr CArrayWrapper<double, 10, 16> stoichMatrixNosolid =
constexpr CArrayWrapper<signed char, 10, 16> stoichMatrixNosolid =
{ // OH- CO2 CO3-2 CaHCO3+ CaSO4 CaCl+ CaCl2 MgSO4 NaSO4- H+ HCO3- Ca+2 SO4-2 Cl- Mg+2 Na+
{ -1, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0 }, // OH- + H+ = H2O
{ 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0 }, // CO2 + H2O = H+ + HCO3-
Expand Down Expand Up @@ -109,9 +109,9 @@ constexpr CArrayWrapper<int, 10> mobileSpeciesFlag =

}

using carbonateSystemAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, int, 17, 10, 0 >;
using carbonateSystemAllEquilibriumType = reactionsSystems::MixedReactionsParameters< double, int, int, 17, 10, 10 >;
using carbonateSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 16, 10, 9 >;
using carbonateSystemAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 17, 10, 0 >;
using carbonateSystemAllEquilibriumType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 17, 10, 10 >;
using carbonateSystemType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 16, 10, 9 >;

constexpr carbonateSystemAllKineticType carbonateSystemAllKinetic( carbonate::stoichMatrix, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates, carbonate::mobileSpeciesFlag, 0 );
constexpr carbonateSystemAllEquilibriumType carbonateSystemAllEquilibrium( carbonate::stoichMatrix, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates, carbonate::mobileSpeciesFlag );
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4 changes: 2 additions & 2 deletions src/reactions/geochemistry/Forge.hpp
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Expand Up @@ -25,7 +25,7 @@ namespace forge
// Stoichiometric matrix [13 reactions × 23 species]
// Columns 0–12: secondary species (must be -1 on diagonal)
// Columns 13–22: primary species
constexpr CArrayWrapper< double, 19, 26 > soichMatrix =
constexpr CArrayWrapper< signed char, 19, 26 > soichMatrix =
{// CaCO₃ CaHCO₃⁺ CaSO₄ CaCl⁺ CaCl₂ MgHCO₃⁺ MgCO₃ MgCl⁺ CO₂(aq) HSO₄⁻ KHSO₄ HSiO₃⁻ NaHSilO₃ NaCl KCl KSO₄⁻ | H⁺ Ca²⁺ Mg²⁺ Na⁺ K⁺ Al³⁺ HCO₃⁻ SO₄²⁻ Cl⁻ SiO₂(aq)
{ -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 1, 0, 0, 0, 0, 1, 0, 0, 0 }, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
{ 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0, 0, 0 }, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
Expand Down Expand Up @@ -144,7 +144,7 @@ constexpr CArrayWrapper< int, 19 > mobileSpeciesFlag =

}

using forgeSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 26, 19, 16 >;
using forgeSystemType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 26, 19, 16 >;


constexpr forgeSystemType forgeSystem( forge::soichMatrix, forge::equilibriumConstants, forge::fwRateConstant, forge::reverseRateConstant, forge::mobileSpeciesFlag );
Expand Down
8 changes: 4 additions & 4 deletions src/reactions/geochemistry/Ultramafics.hpp
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Expand Up @@ -25,7 +25,7 @@ namespace geochemistry
namespace ultramafics
{

constexpr CArrayWrapper<double, 21, 25> stoichMatrix =
constexpr CArrayWrapper<signed char, 21, 25> stoichMatrix =
{ // OH- CO2(aq) CO3-- Mg2OH+++ Mg4(OH)++++ MgOH+ Mg2CO3++ MgCO3(aq) MgHCO3+ Mg(H3SiO4)2 MgH2SiO4 MgH3SiO4+ H2SiO4-- H3SiO4- H4(H2SiO4)---- H6(H2SiO4)-- Mg2SiO4 MgCO3 SiO2 Mg3Si2O5(OH)4 Mg(OH)2 H+ HCO3- Mg++ SiO2(aq)
{ -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0 }, // OH- + H+ = H2O
{ 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0 }, // CO2(aq) + H2O = HCO3- + H+
Expand Down Expand Up @@ -153,9 +153,9 @@ constexpr CArrayWrapper<int, 21> mobileSpeciesFlag =
};
}

using ultramaficSystemAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, int, 25, 21, 0 >;
using ultramaficSystemAllEquilibriumType = reactionsSystems::MixedReactionsParameters< double, int, int, 25, 21, 21 >;
using ultramaficSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 25, 21, 16 >;
using ultramaficSystemAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 25, 21, 0 >;
using ultramaficSystemAllEquilibriumType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 25, 21, 21 >;
using ultramaficSystemType = reactionsSystems::MixedReactionsParameters< double, int, signed char, 25, 21, 16 >;

constexpr ultramaficSystemAllKineticType ultramaficSystemAllKinetic( ultramafics::stoichMatrix, ultramafics::equilibriumConstants, ultramafics::forwardRates, ultramafics::reverseRates, ultramafics::mobileSpeciesFlag );
constexpr ultramaficSystemAllEquilibriumType ultramaficSystemAllEquilibrium( ultramafics::stoichMatrix, ultramafics::equilibriumConstants, ultramafics::forwardRates, ultramafics::reverseRates, ultramafics::mobileSpeciesFlag );
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22 changes: 11 additions & 11 deletions src/reactions/reactionsSystems/Parameters.hpp
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Expand Up @@ -53,7 +53,7 @@ struct EquilibriumReactionsParameters

HPCREACT_HOST_DEVICE
constexpr
EquilibriumReactionsParameters( CArrayWrapper< RealType, NUM_REACTIONS, NUM_SPECIES > const & stoichiometricMatrix,
EquilibriumReactionsParameters( CArrayWrapper< IndexType, NUM_REACTIONS, NUM_SPECIES > const & stoichiometricMatrix,
CArrayWrapper< RealType, NUM_REACTIONS > equilibriumConstant,
CArrayWrapper< IntType, NUM_REACTIONS > mobileSecondarySpeciesFlag ):
m_stoichiometricMatrix( stoichiometricMatrix ),
Expand All @@ -62,11 +62,11 @@ struct EquilibriumReactionsParameters
{}


HPCREACT_HOST_DEVICE RealType stoichiometricMatrix( IndexType const r, int const i ) const { return m_stoichiometricMatrix[r][i]; }
HPCREACT_HOST_DEVICE IndexType stoichiometricMatrix( IndexType const r, int const i ) const { return m_stoichiometricMatrix[r][i]; }
HPCREACT_HOST_DEVICE RealType equilibriumConstant( IndexType const r ) const { return m_equilibriumConstant[r]; }
HPCREACT_HOST_DEVICE IntType mobileSecondarySpeciesFlag( IndexType const r ) const { return m_mobileSecondarySpeciesFlag[r]; }

CArrayWrapper< RealType, NUM_REACTIONS, NUM_SPECIES > m_stoichiometricMatrix;
CArrayWrapper< IndexType, NUM_REACTIONS, NUM_SPECIES > m_stoichiometricMatrix;
CArrayWrapper< RealType, NUM_REACTIONS > m_equilibriumConstant;
CArrayWrapper< IntType, NUM_REACTIONS > m_mobileSecondarySpeciesFlag;
};
Expand All @@ -87,7 +87,7 @@ struct KineticReactionsParameters
HPCREACT_HOST_DEVICE static constexpr IndexType numReactions() { return NUM_REACTIONS; }

HPCREACT_HOST_DEVICE
constexpr KineticReactionsParameters( CArrayWrapper< RealType, NUM_REACTIONS, NUM_SPECIES > const & stoichiometricMatrix,
constexpr KineticReactionsParameters( CArrayWrapper< IndexType, NUM_REACTIONS, NUM_SPECIES > const & stoichiometricMatrix,
CArrayWrapper< RealType, NUM_REACTIONS > const & rateConstantForward,
CArrayWrapper< RealType, NUM_REACTIONS > const & rateConstantReverse,
CArrayWrapper< RealType, NUM_REACTIONS > const & equilibriumConstant,
Expand All @@ -100,14 +100,14 @@ struct KineticReactionsParameters
{}


HPCREACT_HOST_DEVICE RealType stoichiometricMatrix( IndexType const r, int const i ) const { return m_stoichiometricMatrix[r][i]; }
HPCREACT_HOST_DEVICE IndexType stoichiometricMatrix( IndexType const r, int const i ) const { return m_stoichiometricMatrix[r][i]; }
HPCREACT_HOST_DEVICE RealType rateConstantForward( IndexType const r ) const { return m_rateConstantForward[r]; }
HPCREACT_HOST_DEVICE RealType rateConstantReverse( IndexType const r ) const { return m_rateConstantReverse[r]; }
HPCREACT_HOST_DEVICE RealType equilibriumConstant( IndexType const r ) const { return m_rateConstantForward[r] / m_rateConstantReverse[r]; }

HPCREACT_HOST_DEVICE IntType reactionRatesUpdateOption() const { return m_reactionRatesUpdateOption; }

CArrayWrapper< RealType, NUM_REACTIONS, NUM_SPECIES > m_stoichiometricMatrix;
CArrayWrapper< IndexType, NUM_REACTIONS, NUM_SPECIES > m_stoichiometricMatrix;
CArrayWrapper< RealType, NUM_REACTIONS > m_rateConstantForward;
CArrayWrapper< RealType, NUM_REACTIONS > m_rateConstantReverse;
CArrayWrapper< RealType, NUM_REACTIONS > m_equilibiriumConstant;
Expand All @@ -131,7 +131,7 @@ struct MixedReactionsParameters

constexpr MixedReactionsParameters() = default;

constexpr MixedReactionsParameters( CArrayWrapper< RealType, NUM_REACTIONS, NUM_SPECIES > const & stoichiometricMatrix,
constexpr MixedReactionsParameters( CArrayWrapper< IndexType, NUM_REACTIONS, NUM_SPECIES > const & stoichiometricMatrix,
CArrayWrapper< RealType, NUM_REACTIONS > const & equilibriumConstant,
CArrayWrapper< RealType, NUM_REACTIONS > const & rateConstantForward,
CArrayWrapper< RealType, NUM_REACTIONS > const & rateConstantReverse,
Expand Down Expand Up @@ -162,7 +162,7 @@ struct MixedReactionsParameters
EquilibriumReactionsParameters< RealType, IntType, IndexType, numSpecies(), numEquilibriumReactions() >
equilibriumReactionsParameters() const
{
CArrayWrapper< RealType, numEquilibriumReactions(), numSpecies() > eqMatrix{};
CArrayWrapper< IndexType, numEquilibriumReactions(), numSpecies() > eqMatrix{};
CArrayWrapper< RealType, numEquilibriumReactions() > eqConstants{};
CArrayWrapper< IntType, numEquilibriumReactions() > mobileSpeciesFlags{};

Expand All @@ -184,7 +184,7 @@ struct MixedReactionsParameters
KineticReactionsParameters< RealType, IntType, IndexType, numSpecies(), numKineticReactions() >
kineticReactionsParameters() const
{
CArrayWrapper< RealType, numKineticReactions(), numSpecies() > kineticMatrix{};
CArrayWrapper< IndexType, numKineticReactions(), numSpecies() > kineticMatrix{};
CArrayWrapper< RealType, numKineticReactions() > rateConstantForward{};
CArrayWrapper< RealType, numKineticReactions() > rateConstantReverse{};
CArrayWrapper< RealType, numKineticReactions() > equilibriumConstant{};
Expand Down Expand Up @@ -239,12 +239,12 @@ struct MixedReactionsParameters
}
}

HPCREACT_HOST_DEVICE RealType stoichiometricMatrix( IndexType const r, int const i ) const { return m_stoichiometricMatrix[r][i]; }
HPCREACT_HOST_DEVICE IndexType stoichiometricMatrix( IndexType const r, int const i ) const { return m_stoichiometricMatrix[r][i]; }
HPCREACT_HOST_DEVICE RealType equilibriumConstant( IndexType const r ) const { return m_equilibriumConstant[r]; }
HPCREACT_HOST_DEVICE RealType rateConstantForward( IndexType const r ) const { return m_rateConstantForward[r]; }
HPCREACT_HOST_DEVICE RealType rateConstantReverse( IndexType const r ) const { return m_rateConstantReverse[r]; }

CArrayWrapper< RealType, NUM_REACTIONS, NUM_SPECIES > m_stoichiometricMatrix;
CArrayWrapper< IndexType, NUM_REACTIONS, NUM_SPECIES > m_stoichiometricMatrix;
CArrayWrapper< RealType, NUM_REACTIONS > m_equilibriumConstant;
CArrayWrapper< RealType, NUM_REACTIONS > m_rateConstantForward;
CArrayWrapper< RealType, NUM_REACTIONS > m_rateConstantReverse;
Expand Down