PhreeqcKernel.h

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// SPDX-FileCopyrightText: Copyright (c) OpenGeoSys Community (opengeosys.org)
// SPDX-License-Identifier: BSD-3-Clause
 
#pragma once
 
#include <phreeqcpp/Phreeqc.h>
 
#include <map>
#include <vector>
 
#include "ChemicalSolverInterface.h"
#include "PhreeqcKernelData/EquilibriumReactants.h"
#include "PhreeqcKernelData/KineticReactant.h"
 
class cxxSolution;
class cxxISolution;
 
namespace ChemistryLib
{
namespace PhreeqcKernelData
{
class AqueousSolution;
class ReactionRate;
 
class PhreeqcKernel final : public ChemicalSolverInterface, private Phreeqc
{
public:
    PhreeqcKernel(MeshLib::Mesh const& mesh, GlobalLinearSolver& linear_solver,
                  std::size_t const num_chemical_systems,
                  std::vector<std::pair<int, std::string>> const&
                      process_id_to_component_name_map,
                  std::string const& database, AqueousSolution aqueous_solution,
                  std::unique_ptr<EquilibriumReactants>&& equilibrium_reactants,
                  std::unique_ptr<Kinetics>&& kinetic_reactants,
                  std::vector<ReactionRate>&& reaction_rates);
 
    void executeSpeciationCalculation(double const dt) override;
 
    void setAqueousSolutions(
        std::vector<GlobalVector*> const& process_solutions);
 
    void callPhreeqc(std::vector<GlobalVector*>& process_solutions);
 
    void updateNodalProcessSolutions(
        std::vector<GlobalVector*> const& process_solutions,
        std::size_t const node_id);
 
private:
    void initializePhreeqcGeneralSettings() { do_initialize(); }
 
    void tidyEquilibriumReactants(
        EquilibriumReactants const& equilibrium_reactants);
 
    void loadDatabase(std::string const& database);
 
    void reinitializeRates();
 
    void setConvergenceTolerance() { convergence_tolerance = 1e-12; }
 
    void configureOutputSettings() { pr.all = false; }
 
    cxxISolution* getOrCreateInitialAqueousSolution(
        cxxSolution& aqueous_solution);
 
    void setTimeStepSize(double const dt);
 
    void reset(std::size_t const chemical_system_id);
 
    std::map<int, struct master*> _process_id_to_master_map;
    std::unique_ptr<cxxISolution const> _initial_aqueous_solution;
    std::unique_ptr<cxxSolution const> _aqueous_solution;
    std::vector<ReactionRate> const _reaction_rates;
};
}  // namespace PhreeqcKernelData
}  // namespace ChemistryLib