Detailed Description

Complete description of one local reactive system passed to PHREEQC.

For each chemical_system_id, ChemicalSystem groups the aqueous solution state, kinetic reactants, equilibrium reactants, ion exchangers, and surface complexation sites. PhreeqcIO uses this object to build PHREEQC input for each chemical_system_id, run PHREEQC, and collect the reacted state.

initialize(num_chemical_systems) resizes/initializes internal data so that all per-system vectors are ready for every chemical_system_id.

Definition at line 60 of file ChemicalSystem.h.

#include <ChemicalSystem.h>

Public Member Functions
	ChemicalSystem (std::unique_ptr< AqueousSolution > &&aqueous_solution_, std::vector< KineticReactant > &&kinetic_reactants_, std::vector< EquilibriumReactant > &&equilibrium_reactants_, std::vector< ExchangeSite > &&exchangers_, std::vector< std::variant< DensityBasedSurfaceSite, MoleBasedSurfaceSite > > &&surface_)
void	initialize (std::size_t const num_chemical_systems)

Public Attributes
std::unique_ptr< AqueousSolution >	aqueous_solution
std::vector< KineticReactant >	kinetic_reactants
std::vector< EquilibriumReactant >	equilibrium_reactants
std::vector< ExchangeSite >	exchangers
std::vector< std::variant< DensityBasedSurfaceSite, MoleBasedSurfaceSite > >	surface

Constructor & Destructor Documentation

◆ ChemicalSystem()

ChemistryLib::PhreeqcIOData::ChemicalSystem::ChemicalSystem	(	std::unique_ptr< AqueousSolution > &&	aqueous_solution_,
		std::vector< KineticReactant > &&	kinetic_reactants_,
		std::vector< EquilibriumReactant > &&	equilibrium_reactants_,
		std::vector< ExchangeSite > &&	exchangers_,
		std::vector< std::variant< DensityBasedSurfaceSite, MoleBasedSurfaceSite > > &&	surface_ )

inline

Definition at line 62 of file ChemicalSystem.h.

        : aqueous_solution(std::move(aqueous_solution_)),
          kinetic_reactants(std::move(kinetic_reactants_)),
          equilibrium_reactants(std::move(equilibrium_reactants_)),
          exchangers(std::move(exchangers_)),
          surface(std::move(surface_))
    {
    }

References aqueous_solution, equilibrium_reactants, exchangers, kinetic_reactants, and surface.

Member Function Documentation

◆ initialize()

void ChemistryLib::PhreeqcIOData::ChemicalSystem::initialize ( std::size_t const num_chemical_systems )

Definition at line 14 of file ChemicalSystem.cpp.

{
    aqueous_solution->pH =
        MathLib::MatrixVectorTraits<GlobalVector>::newInstance(
            num_chemical_systems);
 
    aqueous_solution->pe->resize(num_chemical_systems, aqueous_solution->pe0);
 
    auto& components = aqueous_solution->components;
    for (auto& component : components)
    {
        component.amount =
            MathLib::MatrixVectorTraits<GlobalVector>::newInstance(
                num_chemical_systems);
    }
 
    for (auto& kinetic_reactant : kinetic_reactants)
    {
        kinetic_reactant.molality->resize(num_chemical_systems);
        kinetic_reactant.molality_prev->resize(num_chemical_systems);
        kinetic_reactant.volume_fraction->resize(num_chemical_systems);
        kinetic_reactant.volume_fraction_prev->resize(num_chemical_systems);
    }
 
    for (auto& equilibrium_reactant : equilibrium_reactants)
    {
        equilibrium_reactant.molality->resize(num_chemical_systems);
        equilibrium_reactant.molality_prev->resize(num_chemical_systems);
        equilibrium_reactant.volume_fraction->resize(num_chemical_systems);
        equilibrium_reactant.volume_fraction_prev->resize(num_chemical_systems);
    }
 
    for (auto& exchanger : exchangers)
    {
        exchanger.molality->resize(num_chemical_systems);
    }
 
    for (auto& surface_site : surface)
    {
        if (auto const surface_site_ptr =
                std::get_if<MoleBasedSurfaceSite>(&surface_site))
        {
            surface_site_ptr->molality->resize(num_chemical_systems);
        }
    }
}