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kinetic_system.hpp
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Thu, Jul 11, 12:04

kinetic_system.hpp
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#ifndef SPECMICP_SPECMICP_KINETICS_KINETICSYSTEM_HPP
#define SPECMICP_SPECMICP_KINETICS_KINETICSYSTEM_HPP
#include <memory>
#include "common.hpp"
#include "database.hpp"
#include "kinetic_variables.hpp"
#include "specmicp/reduced_system_solver_structs.hpp"
namespace specmicp {
namespace kinetics {
class KineticModel;
//! \brief Kinetics System,
//!
//! Wrapper for a kinetic model
class KineticSystem
{
public:
KineticSystem(
std::shared_ptr<KineticModel> model,
const Vector& total_concentrations,
const Vector& mineral_moles,
RawDatabasePtr data
):
m_data(data),
m_model(model),
m_variables(total_concentrations, mineral_moles)
{}
KineticSystem(
std::shared_ptr<KineticModel> model,
const Vector& total_concentrations,
const Vector& mineral_moles,
const EquilibriumState& equilibrium_solution
):
m_data(equilibrium_solution.get_database()),
m_model(model),
m_variables(total_concentrations, mineral_moles, equilibrium_solution)
{}
//! \brief Compute the kinetics rates to be solved
//!
//! Use the kinetic model provided by the user
void compute_rates(scalar_t x, const Vector& y, Vector& dydt);
//! \brief Compute the equilibrium state of the solution
void compute_equilibrium(ReducedSystemSolverOptions options=ReducedSystemSolverOptions());
//! \brief Update the total concentrations
//!
//! \param y vector of variables (mols of minerals)
void update_total_concentrations(const Vector& y);
void update_to_new_initial_condition(const Vector& y, scalar_t dt);
//! \brief Right Hand side function for the integrator
void rhs(scalar_t x, const Vector& y, Vector& dydt, ReducedSystemSolverOptions options=ReducedSystemSolverOptions())
{
update_total_concentrations(y);
compute_equilibrium(options);
compute_rates(x, y, dydt);
}
KineticVariables& variables() {return m_variables;}
private:
RawDatabasePtr m_data;
std::shared_ptr<KineticModel> m_model;
KineticVariables m_variables;
};
} // end namespace kinetics
} // end namespace specmicp
#endif //SPECMICP_SPECMICP_KINETICS_KINETICSYSTEM_HPP

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