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specmicp/src/specmicp/adimensional/equilibrium_curve.hpp
a3c945176de8reactmicp/unsaturated

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equilibrium_curve.hpp
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#ifndef SPECMICP_SPECMICP_EQUILIBRIUMCURVE_HPP
#define SPECMICP_SPECMICP_EQUILIBRIUMCURVE_HPP
#include "common.hpp"
#include "database.hpp"
#include "adimensional_system_solver_structs.hpp"
#include "adimensional_system_solution.hpp"
//! \file equilibrium_curve.hpp ABC to compute a reaction path
namespace specmicp {
//! \brief Abstract Base Class to compute an equilibrium curve
//!
//!
class EquilibriumCurve
{
public:
EquilibriumCurve() {}
EquilibriumCurve(RawDatabasePtr database,
AdimensionalSystemConstraints constraints
):
m_data(database),
m_constraints(constraints)
{}
//! \brief Run one step of the equilibrium curve
void run_step();
//! \brief Return the raw database
RawDatabasePtr database() const {return m_data;}
//! \brief Return the current solution
const AdimensionalSystemSolution& current_solution() const {
return m_current_solution;
}
//! \brief Return the current solution vector
Vector& solution_vector() {
return m_solution_vector;
}
//! \brief Return the current MiCPsolver performance
const micpsolver::MiCPPerformance& solver_performance() const {
return m_current_perf;
}
//! \brief Return a const reference to the solver options
const AdimensionalSystemSolverOptions& solver_options() const {
return m_solver_options;
}
//! \brief Return a const reference to the BC of AdimensionalSystem
const AdimensionalSystemConstraints& constraints() const {
return m_constraints;
}
//! \brief update the problem;
virtual void update_problem() = 0;
//! \brief Output - do nothing by default
virtual void output() {}
//! \brief How to handle an error
virtual void error_handling(std::string msg) const;
//! \brief Solve the first problem
void solve_first_problem();
protected:
//! \brief Set the database
void set_database(RawDatabasePtr the_database) {
m_data =the_database;
}
//! \brief Read-write reference to the conditions
AdimensionalSystemConstraints& constraints() {
return m_constraints;
}
//! \brief Read-write reference to the options of AdimensionalSystemSolver
AdimensionalSystemSolverOptions& solver_options() {
return m_solver_options;
}
private:
//! \brief Set the problem, according user input
void set_problem();
//! \brief Solve the problem
//!
//! May fail, call error_handling
void solve_problem();
//! \brief Post processing of the data
void post_processing();
RawDatabasePtr m_data;
AdimensionalSystemConstraints m_constraints;
AdimensionalSystemSolverOptions m_solver_options;
AdimensionalSystemSolution m_current_solution;
micpsolver::MiCPPerformance m_current_perf;
Vector m_solution_vector;
};
} // end namespace specmicp
#endif // SPECMICP_SPECMICP_EQUILIBRIUMCURVE_HPP
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