Diffusion SpecMiCP / ReactMiCP (configuration) Browse

reduced_system_solver.hpp
bbb049d91863configuration

reduced_system_solver.hpp
View Options

			/*-------------------------------------------------------

			- Module : specmicp
			- File : reduced_system_solver.hpp
			- Author : Fabien Georget

			Copyright (c) 2014, Fabien Georget <fabieng@princeton.edu>, Princeton University
			All rights reserved.

			Redistribution and use in source and binary forms, with or without
			modification, are permitted provided that the following conditions are met:
			* Redistributions of source code must retain the above copyright
			notice, this list of conditions and the following disclaimer.
			* Redistributions in binary form must reproduce the above copyright
			notice, this list of conditions and the following disclaimer in the
			documentation and/or other materials provided with the distribution.
			* Neither the name of the Princeton University nor the
			names of its contributors may be used to endorse or promote products
			derived from this software without specific prior written permission.

			THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
			ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
			WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
			DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
			ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
			(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
			LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
			ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
			(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
			SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

			---------------------------------------------------------*/

			#ifndef SPECMICP_SPECMICP_REDUCEDSYSTEMSOLVER_HPP
			#define SPECMICP_SPECMICP_REDUCEDSYSTEMSOLVER_HPP

			#include "database.hpp"
			#include "reduced_system.hpp"
			#include "micpsolver/micpsolver_structs.hpp"

			//! \file reduced_system_solver.hpp Solve a reduced system

			namespace specmicp {

			// forward declaration
			class EquilibriumState;

			//! \brief Options for the Equilibrium solver
			//!
			//! Most of the options are contained in the MiCP solver options
			struct ReducedSystemSolverOptions
			{
			micpsolver::NCPfunction ncp_function; //!< the NCP function to use to solve the problem
			micpsolver::MiCPSolverOptions solver_options; //!< Options of the MiCP solver
			bool conservation_water; //!< Solve the conservation of liquid water
			index_t charge_keeper; //!< Species that explicitely conserve the charge
			bool allow_restart; //!< allow the restarting if the problem failed the first part

			ReducedSystemSolverOptions():
			ncp_function(micpsolver::NCPfunction::penalizedFB),
			solver_options(),
			conservation_water(true),
			charge_keeper(no_species),
			allow_restart(true)
			{}
			};

			//! \brief Solver a reduced system
			//!
			//! Take care of possibly non-existing component in the system
			class ReducedSystemSolver
			{
			public:
			//! Default constructor - you need to use another method to initialize it correctly
			ReducedSystemSolver() {}

			ReducedSystemSolver(RawDatabasePtr data,
			const Vector& totconc,
			const SimulationBox& simulbox,
			ReducedSystemSolverOptions options=ReducedSystemSolverOptions()
			);

			ReducedSystemSolver(RawDatabasePtr data,
			const Vector& totconc,
			ReducedSystemSolverOptions options=ReducedSystemSolverOptions()
			);

			ReducedSystemSolver(RawDatabasePtr data,
			const Vector& totconc,
			const EquilibriumState& previous_solution,
			ReducedSystemSolverOptions options=ReducedSystemSolverOptions()
			);

			ReducedSystemSolver(RawDatabasePtr data,
			const Vector& totconc,
			const SimulationBox& simulbox,
			const EquilibriumState& previous_solution,
			ReducedSystemSolverOptions options=ReducedSystemSolverOptions()
			);

			//! \brief solve the problem using initial guess x
			//!
			//! \param[in,out] x in -> initial guess, out -> solution
			//! \param init if true, the algorithm guess a starting point
			micpsolver::MiCPPerformance solve(Vector& x, bool init=false);

			//! \brief Return the system used for the computation
			std::shared_ptr<ReducedSystem> get_system() {return m_system;}

			//! \brief Return the solution in a manageable form
			EquilibriumState get_solution(const Eigen::VectorXd& x);

			//! \brief Return a const reference to the options
			const ReducedSystemSolverOptions& get_options() const {return m_options;}
			//! \brief Return a reference to the options
			ReducedSystemSolverOptions& get_options() {return m_options;}

			private:
			//! \brief set up the true variable vector
			void set_true_variable_vector(const Vector& x);
			//! \brief set up the true solution vector
			//!
			//! add zero components
			void set_return_vector(Vector& x);
			//! \brief solve the problem
			micpsolver::MiCPPerformance solve();

			ReducedSystemSolverOptions m_options; //! The options
			RawDatabasePtr m_data; //! The raw database
			std::shared_ptr<ReducedSystem> m_system; //! The system to solve
			Vector m_var; //! Copy of the solution vector
			};

			//! \brief Solve a reduced system, function provided for convenience
			inline micpsolver::MiCPPerformance solve_reduced_system(std::shared_ptr<database::DataContainer> data,
			Vector& totconc,
			Vector& x)
			{
			return ReducedSystemSolver(data, totconc).solve(x);
			}


			} // end namespace specmicp

			#endif // SPECMICP_SPECMICP_REDUCEDSYSTEMSOLVER_HPP

specmicp/src/specmicp/reduced_system_solver.hppbbb049d91863configuration

reduced_system_solver.hppView Options

specmicp/src/specmicp/reduced_system_solver.hpp
bbb049d91863configuration

reduced_system_solver.hpp
View Options