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specmicp/src/specmicp/kinetics/kinetic_variables.hpp
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kinetic_variables.hpp
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#ifndef SPECMICP_SPECMICP_KINETICS_KINETICVARIABLES_HPP
#define SPECMICP_SPECMICP_KINETICS_KINETICVARIABLES_HPP
#include "common.hpp"
#include "specmicp/equilibrium_data.hpp"
namespace specmicp {
namespace kinetics {
//! \brief Variables used in a kinetic computation
class KineticVariables
{
public:
KineticVariables(
const Vector& total_concentrations,
const Vector& mineral_moles
):
m_mineral_kinetics(mineral_moles),
m_total_concentrations_initial(total_concentrations),
m_total_concentrations(total_concentrations),
m_rate(Vector::Zero(total_concentrations.rows()))
{}
KineticVariables(
const Vector& total_concentrations,
const Vector& mineral_moles,
const EquilibriumState& equilibrium_solution
):
m_mineral_kinetics(mineral_moles),
m_total_concentrations_initial(total_concentrations),
m_total_concentrations(total_concentrations),
m_rate(Vector::Zero(total_concentrations.rows())),
m_equilibrium(equilibrium_solution)
{}
//! \brief Return the number of species considered in the kinetics computation
index_t get_neq() {return m_mineral_kinetics.rows();}
//! \brief Return the raw database
RawDatabasePtr get_database() {return m_equilibrium.get_database();}
// Number of moles of minerals
// ---------------------------
//! \brief Return mole number of mineral "mineral kinetic"
scalar_t moles_mineral(index_t mineral_kinetic) const {return m_mineral_kinetics(mineral_kinetic);}
//! \brief Return a const reference to the vector of moles number
const Vector& moles_minerals() const {return m_mineral_kinetics;}
//! \brief Return a reference to the vector of moles number
Vector& moles_minerals() {return m_mineral_kinetics;}
// Total concentrations
// --------------------
//! \brief Return the total concentration (at equilibrium) of 'component'
scalar_t total_concentration(index_t component) const {return m_total_concentrations(component);}
//! \brief Return the total concentration (at equilibrium) of 'component'
scalar_t& total_concentration(index_t component) {return m_total_concentrations(component);}
//! \brief Return a const reference to the total concentration (at equilibrium) vector
const Vector& total_concentrations() const {return m_total_concentrations;}
//! \brief Return a reference to the total concentration at equilibrium vector
Vector& total_concentrations() {return m_total_concentrations; }
// Initial total concentrations
// ----------------------------
//! \brief Return the total concentration (at equilibrium) of 'component'
scalar_t total_concentration_initial(index_t component) const {
return m_total_concentrations_initial(component);}
//! \brief Return a const reference to the total concentration (at equilibrium) vector
const Vector& total_concentrations_initial() const {return m_total_concentrations_initial;}
//! \brief Return a reference to the total concentration at equilibrium vector
Vector& total_concentrations_initial() {return m_total_concentrations_initial; }
// Rates
// -----
//! \brief Return the value of the flux for 'component'
scalar_t rate_component(index_t component) const {
return m_rate(component);
}
//! \brief Return a const reference to the flux vector
const Vector& rate_components() const {return m_rate;}
//! \brief Return a reference to the flux vector
Vector& rate_components() {return m_rate;}
//! \brief reset the rates
void reset_rate() {m_rate.setZero();}
// Equilibrium
// ------------
//! \brief Const Reference to the equilibrium state
const EquilibriumState& equilibrium_state() const {return m_equilibrium;}
//! \brief Reference to the equilibrium State
EquilibriumState& equilibrium_state() {return m_equilibrium;}
//! \brief Update the equilibrium state
void update_equilibrium_state(const EquilibriumState& other) {m_equilibrium = other;}
private:
Vector m_mineral_kinetics; //!< Number of moles of minerals at equilibrium
Vector m_total_concentrations_initial; //!< Initial total concentrations at equilibrium
Vector m_total_concentrations; //!< total concentration at equilibrium,
Vector m_rate;
EquilibriumState m_equilibrium; //!< Current equilibrium state
};
} // end namespace kinetics
} // end namespace specmicp
#endif // SPECMICP_SPECMICP_KINETICS_KINETICVARIABLES_HPP
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