Detailed Description

Definition at line 74 of file PhreeqcIOData/AqueousSolution.h.

#include <AqueousSolution.h>

Collaboration diagram for ChemistryLib::PhreeqcIOData::AqueousSolution:

Public Member Functions
	AqueousSolution (bool const fixing_pe_, double temperature_, double pressure_, MeshLib::PropertyVector< double > *pe_, double const pe0_, std::vector< Component > &&components_, ChargeBalance charge_balance_)
void	print (std::ostream &os, std::size_t const chemical_system_id) const

Public Attributes
bool const	fixing_pe
double const	temperature
double const	pressure
std::unique_ptr< GlobalVector >	pH
MeshLib::PropertyVector< double > *	pe
double const	pe0
std::vector< Component >	components
ChargeBalance const	charge_balance

Constructor & Destructor Documentation

◆ AqueousSolution()

ChemistryLib::PhreeqcIOData::AqueousSolution::AqueousSolution	(	bool const	fixing_pe_,
		double	temperature_,
		double	pressure_,
		MeshLib::PropertyVector< double > *	pe_,
		double const	pe0_,
		std::vector< Component > &&	components_,
		ChargeBalance	charge_balance_ )

inline

Definition at line 76 of file PhreeqcIOData/AqueousSolution.h.

        : fixing_pe(fixing_pe_),
          temperature(temperature_),
          pressure(pressure_),
          pe(pe_),
          pe0(pe0_),
          components(std::move(components_)),
          charge_balance(charge_balance_)
    {
    }

References charge_balance, components, fixing_pe, pe, pe0, pressure, and temperature.

Member Function Documentation

◆ print()

void ChemistryLib::PhreeqcIOData::AqueousSolution::print	(	std::ostream &	os,
		std::size_t const	chemical_system_id ) const

Definition at line 17 of file PhreeqcIOData/AqueousSolution.cpp.

{
    os << "temp " << temperature << "\n";
 
    os << "pressure " << pressure << "\n";
 
    MathLib::LinAlg::setLocalAccessibleVector(*pH);
    switch (charge_balance)
    {
        case ChargeBalance::pH:
            os << "pH " << -std::log10((*pH)[chemical_system_id]) << " charge"
               << "\n";
            os << "pe " << (*pe)[chemical_system_id] << "\n";
            break;
        case ChargeBalance::pe:
            os << "pH " << -std::log10((*pH)[chemical_system_id]) << "\n";
            os << "pe " << (*pe)[chemical_system_id] << " charge"
               << "\n";
            break;
        case ChargeBalance::Unspecified:
            os << "pH " << -std::log10((*pH)[chemical_system_id]) << "\n";
            os << "pe " << (*pe)[chemical_system_id] << "\n";
            break;
    }
 
    os << "units mol/kgw\n";
 
    for (auto const& component : components)
    {
        MathLib::LinAlg::setLocalAccessibleVector(*component.amount);
        os << component.name << " " << (*component.amount)[chemical_system_id];
        component.chemical_formula.empty()
            ? os << "\n"
            : os << " as " << component.chemical_formula << "\n";
    }
 
    os << "\n\n";
}