ChemistryLib::PhreeqcIOData::ChemicalSystem Struct Reference

Detailed Description

Definition at line 27 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 29 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_))
    {
    }

Member Function Documentation

initialize()

void ChemistryLib::PhreeqcIOData::ChemicalSystem::initialize

(

std::size_t const

num_chemical_systems

)

Definition at line 21 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);
        }
    }
}

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

Member Data Documentation

aqueous_solution

std::unique_ptr<AqueousSolution> ChemistryLib::PhreeqcIOData::ChemicalSystem::aqueous_solution

Definition at line 45 of file ChemicalSystem.h.

Referenced by ChemistryLib::PhreeqcIOData::createOutput(), and initialize().

equilibrium_reactants

std::vector<EquilibriumReactant> ChemistryLib::PhreeqcIOData::ChemicalSystem::equilibrium_reactants

Definition at line 47 of file ChemicalSystem.h.

Referenced by ChemistryLib::PhreeqcIOData::createOutput(), and initialize().

exchangers

std::vector<ExchangeSite> ChemistryLib::PhreeqcIOData::ChemicalSystem::exchangers

Definition at line 48 of file ChemicalSystem.h.

Referenced by initialize().

kinetic_reactants

std::vector<KineticReactant> ChemistryLib::PhreeqcIOData::ChemicalSystem::kinetic_reactants

Definition at line 46 of file ChemicalSystem.h.

Referenced by ChemistryLib::PhreeqcIOData::createOutput(), and initialize().

surface

std::vector<std::variant<DensityBasedSurfaceSite, MoleBasedSurfaceSite> > ChemistryLib::PhreeqcIOData::ChemicalSystem::surface

Definition at line 50 of file ChemicalSystem.h.

Referenced by initialize().

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The documentation for this struct was generated from the following files:

• ChemistryLib/PhreeqcIOData/ChemicalSystem.h
• ChemistryLib/PhreeqcIOData/ChemicalSystem.cpp