chemistry.hpp
c0560e3c1407reactivetransport

chemistry.hpp
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			#ifndef SPECMICP_REACTMICP_EQUILIBRIUMCURVE_CHEMISTRY_HPP
			#define SPECMICP_REACTMICP_EQUILIBRIUMCURVE_CHEMISTRY_HPP

			#include "specmicp/adimensional/equilibrium_curve.hpp"
			#include "physics/units.hpp"

			namespace specmicp {
			namespace reactmicp {

			//! \namespace eqcurve Equilibrium approach to reactive transport
			namespace eqcurve {

			class EquilibriumCurveSpeciation:
			public EquilibriumCurve,
			public units::UnitBaseClass
			{
			public:
			EquilibriumCurveSpeciation(
			RawDatabasePtr thedatabase,
			AdimensionalSystemConstraints constraints,
			index_t id_component,
			AdimensionalSystemSolverOptions options
			):
			EquilibriumCurve(thedatabase, constraints),
			UnitBaseClass(options.units_set),
			m_data(thedatabase),
			m_idc(id_component)
			{
			solver_options() = options;
			}

			void output();

			void update_problem();

			Matrix get_equilibrium_curve(scalar_t end_total_concentration, scalar_t delta);

			Vector get_perturbation();

			void error_handling(std::string msg) const;

			private:
			RawDatabasePtr m_data;

			index_t m_idc;

			Matrix m_eqcurve;

			index_t m_cnt;
			scalar_t m_delta;
			};

			} // end namespace eqcurve
			} // end namespace reactmicp
			} // end namespace specmicp

			#endif // SPECMICP_REACTMICP_EQUILIBRIUMCURVE_CHEMISTRY_HPP