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Updated the forge experiment chemical system #16

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4a7a310
feat: updated the forge experiment chemical system using the data pre…
azibitsker Nov 25, 2025
4cd8dff
added a stochiometric matrix with no solid species for the ultramafic
frankfeifan Nov 25, 2025
3aac5c6
Added a unit test for the FORGE reaction system, currently just to te…
azibitsker Dec 3, 2025
181359f
Updated reaction constans (EQ and kb) to use molarity-based units unt…
azibitsker Dec 12, 2025
0672f1c
Fixed bug in stoicheometry coeff in the last kinetic reaction and upd…
azibitsker Dec 12, 2025
5fc485d
merge origin/main
frankfeifan Dec 23, 2025
4c0a07c
merge bug fix
frankfeifan Dec 23, 2025
6ee5c5f
Minor comments and input data update in the forge test
azibitsker Jan 28, 2026
9ec1bf4
Merge current HPCReact into FORGE reaction system branch
frankfeifan Jul 23, 2026
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4 changes: 2 additions & 2 deletions src/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,7 @@ set( hpcReact_sources)
find_package(LAPACK REQUIRED)
find_package(BLAS REQUIRED)


set( hpcReact_dependencies
LAPACK::LAPACK
BLAS::BLAS
Expand All @@ -51,7 +51,7 @@ target_include_directories( hpcReact
blt_print_target_properties( TARGET hpcReact )
message(STATUS "HPCReact/src CMAKE_CURRENT_SOURCE_DIR: ${CMAKE_CURRENT_SOURCE_DIR}")

# install( FILES ${hpcReact_headers}
# install( FILES ${hpcReact_headers}
# DESTINATION include )


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34 changes: 17 additions & 17 deletions src/reactions/exampleSystems/BulkGeneric.hpp
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Expand Up @@ -20,37 +20,37 @@ namespace bulkGeneric
// turn off uncrustify to allow for better readability of the parameters
// *****UNCRUSTIFY-OFF******

// constexpr
// EquilibriumKineticsModelConstants< double, int, int, 5 >
// um1Constants =
// constexpr
// EquilibriumKineticsModelConstants< double, int, int, 5 >
// um1Constants =
// {
// { 1.70e-3, 3.2e-4, 4.7e-11, 1.0e7, 1.0e4 },
// { 0.039, 1.0e4, 1.0e4, 1.0e-12, 1.0e8 },
// { 0.0, 0.0, 0.0, 0.0, 0.0 },
// };

// constexpr
// ReactionsParameters< double, int, int, EquilibriumKineticsModelConstants, 10, 5 >
// um1Params =
// {
// {
// {
// constexpr
// ReactionsParameters< double, int, int, EquilibriumKineticsModelConstants, 10, 5 >
// um1Params =
// {
// {
// {
// { -1, 1, 0, 0, 0, 0, 0, 0, 0, -1 },
// { 0, -1, 1, 1, 0, 0, 0, 0, 0, 0 },
// { 0, 0, 1, -1, 1, 0, 0, 0, 0, 0 },
// { 0, 0, -4, 0, 0, -1, 2, 1, 0, 2 },
// { 0, 0, 0, 0, -1, 0, -1, 0, 1, 0 }
// { 0, 0, 0, 0, -1, 0, -1, 0, 1, 0 }
// }
// },
// },
// um1Constants };


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

constexpr
constexpr
simpleKineticTestType
simpleKineticTestRateParams =
{
simpleKineticTestRateParams =
{
// stoichiometric matrix
{
{ -2, 1, 1, 0, 0 },
Expand All @@ -70,10 +70,10 @@ simpleKineticTestRateParams =

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

constexpr
constexpr
simpleTestType
simpleTestRateParams =
{
simpleTestRateParams =
{
// stoichiometric matrix
{
{ -2, 1, 1, 0, 0 },
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18 changes: 9 additions & 9 deletions src/reactions/exampleSystems/ChainGeneric.hpp
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Expand Up @@ -26,10 +26,10 @@ namespace ChainGeneric
// Stoichiometric matrix [3 rows × 3 columns]
// Columns 0–3 are primary species: {C1, C2, C3 }
{
// C1 C2 C3
// C1 C2 C3
{ -1, 1, 0 }, // C1 = C2
{ 0, -1, 1 }, // C2 = C3
{ 0, 0, -1 }, // C3 =
{ 0, 0, -1 }, // C3 =
},

// Equilibrium constants K
Expand All @@ -39,24 +39,24 @@ namespace ChainGeneric
0 // C3
},

// Forward rate constants
{
// Forward rate constants
{
0.05, // C1 = C2
0.03, // C2 = C3
0.02, // C3
},

// Reverse rate constants
{
// Reverse rate constants
{
0.0, // C1 = C2
0.0, // C2 = C3
0.0, // C2 = C3
0.0 // C3
},

// Flag of mobile secondary species
{
{
1, // C1 = C2
1, // C2 = C3
1, // C2 = C3
1 // C3
},

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18 changes: 9 additions & 9 deletions src/reactions/exampleSystems/MoMasBenchmark.hpp
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Expand Up @@ -20,7 +20,7 @@ namespace MoMasBenchmark
// *****UNCRUSTIFY-OFF******

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

constexpr easyCaseType easyCaseParams =
{
Expand Down Expand Up @@ -49,8 +49,8 @@ namespace MoMasBenchmark
1.0e1 // CS2 + 3X2 = + X4 + 2S
},

// Forward rate constants
{
// Forward rate constants
{
0.0, // C1 = -X2
0.0, // C2 = X2 + X3
0.0, // C3 = -X2 + X4
Expand All @@ -60,8 +60,8 @@ namespace MoMasBenchmark
0.0 // CS2 = -3X2 + X4 + 2S
},

// Reverse rate constants
{
// Reverse rate constants
{
0.0, // C1 = -X2
0.0, // C2 = X2 + X3
0.0, // C3 = -X2 + X4
Expand Down Expand Up @@ -115,8 +115,8 @@ constexpr mediumCaseType mediumCaseParams =
5 // Cc + 3X2 = X4 (kinetic)
},

// Forward rate constants
{
// Forward rate constants
{
0.0, // C1 = -X2
0.0, // C2 = X2 + X3
0.0, // C3 = -X2 + X4
Expand All @@ -129,8 +129,8 @@ constexpr mediumCaseType mediumCaseParams =
10.0 // Cc = -3X2 + X4 (kinetic)
},

// Reverse rate constants
{
// Reverse rate constants
{
0.0, // C1 = -X2
0.0, // C2 = X2 + X3
0.0, // C3 = -X2 + X4
Expand Down
84 changes: 42 additions & 42 deletions src/reactions/geochemistry/Carbonate.hpp
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Expand Up @@ -24,84 +24,84 @@ namespace geochemistry
namespace carbonate
{

constexpr CArrayWrapper<signed char, 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-
{ 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0 }, // CO3-2 + H+ = HCO3-
{ -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-
{ 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0 }, // CO3-2 + H+ = HCO3-
{ 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0 }, // CaHCO3+ = Ca+2 + HCO3-
{ 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 }, // CaSO4 = Ca+2 + SO4-2
{ 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0 }, // CaCl+ = Ca+2 + Cl-
{ 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 2, 0, 0 }, // CaCl2 = Ca+2 + 2Cl-
{ 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0 }, // CaCl+ = Ca+2 + Cl-
{ 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 2, 0, 0 }, // CaCl2 = Ca+2 + 2Cl-
{ 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 1, 0 }, // MgSO4 = Mg+2 + SO4-2
{ 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 0, 1 }, // NaSO4- = Na+ + SO4-2
{ 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<signed char, 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-
{ 0, 0, -1, 0, 0, 0, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0 }, // CO3-2 + H+ = HCO3-
{ -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-
{ 0, 0, -1, 0, 0, 0, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0 }, // CO3-2 + H+ = HCO3-
{ 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0 }, // CaHCO3+ = Ca+2 + HCO3-
{ 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 }, // CaSO4 = Ca+2 + SO4-2
{ 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0 }, // CaCl+ = Ca+2 + Cl-
{ 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 2, 0, 0 }, // CaCl2 = Ca+2 + 2Cl-
{ 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0 }, // CaCl+ = Ca+2 + Cl-
{ 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 2, 0, 0 }, // CaCl2 = Ca+2 + 2Cl-
{ 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 1, 0 }, // MgSO4 = Mg+2 + SO4-2
{ 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 1, 0, 0, 1 }, // NaSO4- = Na+ + SO4-2
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 1, 1, 0, 0, 0, 0 } // CaCO3(s) + H+ = Ca+2 + HCO3- (kinetic)
};

// thermodynamic constants derived from 'llnl.tdat' used by Geochemists' Workbench (originally from EQ36)
constexpr CArrayWrapper<double, 10> equilibriumConstants =
{
9.89E+13, // OH- + H+ = H2O
4.42E-07, // CO2 + H2O = H+ + HCO3-
2.21E+10, // CO3-2 + H+ = HCO3-
constexpr CArrayWrapper<double, 10> equilibriumConstants =
{
9.89E+13, // OH- + H+ = H2O
4.42E-07, // CO2 + H2O = H+ + HCO3-
2.21E+10, // CO3-2 + H+ = HCO3-
6.00E-02, // CaHCO3+ = Ca+2 + HCO3-
4.79E-03, // CaSO4 = Ca+2 + SO4-2
2.00E-01, // CaCl+ = Ca+2 + Cl-
3.98E+00, // CaCl2 = Ca+2 + 2Cl-
2.00E-01, // CaCl+ = Ca+2 + Cl-
3.98E+00, // CaCl2 = Ca+2 + 2Cl-
5.92E-03, // MgSO4 = Mg+2 + SO4-2
2.02E-01, // NaSO4- = Na+ + SO4-2
5.16E+01 // CaCO3 + H+ = Ca+2 + HCO3- (kinetic)
2.02E-01, // NaSO4- = Na+ + SO4-2
5.16E+01 // CaCO3 + H+ = Ca+2 + HCO3- (kinetic)
};

constexpr CArrayWrapper<double, 10> forwardRates =
{
1.4e11, // OH- + H+ = H2O
0.039, // CO2 + H2O = H+ + HCO3-
1.0e10, // CO3-2 + H+ = HCO3-
constexpr CArrayWrapper<double, 10> forwardRates =
{
1.4e11, // OH- + H+ = H2O
0.039, // CO2 + H2O = H+ + HCO3-
1.0e10, // CO3-2 + H+ = HCO3-
1.5e6, // CaHCO3+ = Ca+2 + HCO3-
1.0e5, // CaSO4 = Ca+2 + SO4-2
1.0e8, // CaCl+ = Ca+2 + Cl-
1.0e7, // CaCl2 = Ca+2 + 2Cl-
1.0e8, // CaCl+ = Ca+2 + Cl-
1.0e7, // CaCl2 = Ca+2 + 2Cl-
1.0e5, // MgSO4 = Mg+2 + SO4-2
1.0e7, // NaSO4- = Na+ + SO4-2
1.55E-06 // CaCO3 + H+ = Ca+2 + HCO3- (kinetic)
1.0e7, // NaSO4- = Na+ + SO4-2
1.55E-06 // CaCO3 + H+ = Ca+2 + HCO3- (kinetic)
};

constexpr CArrayWrapper<double, 10> reverseRates =
{ 1.43E-03, // OH- + H+ = H2O
8.92E+04, // CO2 + H2O = H+ + HCO3-
4.67E-01, // CO3-2 + H+ = HCO3-
constexpr CArrayWrapper<double, 10> reverseRates =
{ 1.43E-03, // OH- + H+ = H2O
8.92E+04, // CO2 + H2O = H+ + HCO3-
4.67E-01, // CO3-2 + H+ = HCO3-
1.85E+07, // CaHCO3+ = Ca+2 + HCO3-
1.45E+07, // CaSO4 = Ca+2 + SO4-2
2.14E+07, // CaCl+ = Ca+2 + Cl-
2.51E+06, // CaCl2 = Ca+2 + 2Cl-
2.14E+07, // CaCl+ = Ca+2 + Cl-
2.51E+06, // CaCl2 = Ca+2 + 2Cl-
2.69E+07, // MgSO4 = Mg+2 + SO4-2
6.62E+07, // NaSO4- = Na+ + SO4-2
3.00E-08 // CaCO3 + H+ = Ca+2 + HCO3-
};

constexpr CArrayWrapper<int, 10> mobileSpeciesFlag =
{ 1, // OH- + H+ = H2O
1, // CO2 + H2O = H+ + HCO3-
1, // CO3-2 + H+ = HCO3-
constexpr CArrayWrapper<int, 10> mobileSpeciesFlag =
{ 1, // OH- + H+ = H2O
1, // CO2 + H2O = H+ + HCO3-
1, // CO3-2 + H+ = HCO3-
1, // CaHCO3+ = Ca+2 + HCO3-
1, // CaSO4 = Ca+2 + SO4-2
1, // CaCl+ = Ca+2 + Cl-
1, // CaCl2 = Ca+2 + 2Cl-
1, // CaCl+ = Ca+2 + Cl-
1, // CaCl2 = Ca+2 + 2Cl-
1, // MgSO4 = Mg+2 + SO4-2
1, // NaSO4- = Na+ + SO4-2
1 // CaCO3 + H+ = Ca+2 + HCO3-
Expand Down
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