HPCReact/src/reactions/exampleSystems/unitTests/testMomasEasyCase.cpp at 9acef98312b26e4ea4c66a8ac77721a88ea8d4b0 · GEOS-DEV/HPCReact · GitHub

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/*
 * ------------------------------------------------------------------------------------------------------------
 * SPDX-License-Identifier: (BSD-3-Clause)
 *
 * Copyright (c) 2025- Lawrence Livermore National Security LLC
 * All rights reserved
 *
 * See top level LICENSE files for details.
 * ------------------------------------------------------------------------------------------------------------
 */


#include "reactions/unitTestUtilities/equilibriumReactionsTestUtilities.hpp"
#include "../MoMasBenchmark.hpp"

using namespace hpcReact;
using namespace hpcReact::MoMasBenchmark;
using namespace hpcReact::unitTest_utilities;

//******************************************************************************


void testMoMasAllEquilibriumHelper()
{
  using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double,
                                                                           int,
                                                                           int >;

  static constexpr int numPrimarySpecies = hpcReact::MoMasBenchmark::easyCaseParams.numPrimarySpecies();

  double logPrimarySpeciesConcentration[numPrimarySpecies];

  pmpl::genericKernelWrapper( numPrimarySpecies, logPrimarySpeciesConcentration, [] HPCREACT_DEVICE ( auto * const logPrimarySpeciesConcentrationCopy )
  {
    double const targetAggregatePrimarySpeciesConcentration[numPrimarySpecies] =
    {
      1.0e-20, // X1
      -2.0, // X2
      1.0e-20, // X3
      2.0, // X4
      1.0 // S
    };

    double const initialPrimarySpeciesConcentration[numPrimarySpecies] =
    {
      1.0e-20, // X1
      0.02, // X2
      1.0e-20, // X3
      1.0, // X4
      1.00 // S
    };

    double const logInitialPrimarySpeciesConcentration[numPrimarySpecies] =
    {
      logmath::log( initialPrimarySpeciesConcentration[0] ),
      logmath::log( initialPrimarySpeciesConcentration[1] ),
      logmath::log( initialPrimarySpeciesConcentration[2] ),
      logmath::log( initialPrimarySpeciesConcentration[3] ),
      logmath::log( initialPrimarySpeciesConcentration[4] )
    };

    EquilibriumReactionsType::enforceEquilibrium_Aggregate( 0,
                                                            hpcReact::MoMasBenchmark::easyCaseParams.equilibriumReactionsParameters(),
                                                            targetAggregatePrimarySpeciesConcentration,
                                                            logInitialPrimarySpeciesConcentration,
                                                            logPrimarySpeciesConcentrationCopy );
  });

  double const expectedPrimarySpeciesConcentrations[numPrimarySpecies] =
  {
    9.9999999999999919e-21, // X1
    0.25971841330881928, // X2
    1.4603613417111526e-24, // X3
    0.3495378685828045, // X4
    0.39074371811222675 // S
  };

  for( int r=0; r<numPrimarySpecies; ++r )
  {
    EXPECT_NEAR( logmath::exp( logPrimarySpeciesConcentration[r] ), expectedPrimarySpeciesConcentrations[r], 1.0e-8 * expectedPrimarySpeciesConcentrations[r] );
  }

}
TEST( testEquilibriumReactions, testMoMasAllEquilibrium )
{
  testMoMasAllEquilibriumHelper();
}

int main( int argc, char * * argv )
{
  ::testing::InitGoogleTest( &argc, argv );
  int const result = RUN_ALL_TESTS();
  return result;
}