switch_basis.hpp
2c2e886f02cegasphase

switch_basis.hpp
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			/*-------------------------------------------------------

			- Module : database
			- File : switch_basis.hpp
			- Author : Fabien Georget

			Copyright (c) 2014, Fabien Georget, Princeton University

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

			#ifndef SPECMICP_DATABASE_SWITCHBASIS_HPP
			#define SPECMICP_DATABASE_SWITCHBASIS_HPP

			//! \file switch_basis.hpp Switch basis

			#include <memory>
			#include "data_container.hpp"

			namespace specmicp {
			namespace database {

			class BasisSwitcher
			{
			public:
			BasisSwitcher(std::shared_ptr<DataContainer> thedata):
			data(thedata)
			{}

			//! \brief Change the basis
			//!
			//! @param new_basis list of id of the new basis
			//!
			//! The new basis is a list of id, id = id_component for no swapping
			//! or id = id_aqueous + nb_component for swapping a secondary species
			void change_basis(std::vector<int>& new_basis);

			private:
			//! \brief Swap aqueous parameters during a basis transformation
			void swap_aq_param(std::vector<int> new_basis);
			//! \brief Swap labels - called during a basis transformation
			void swap_labels(std::vector<int> new_basis);

			std::shared_ptr<DataContainer> data;
			};

			} // end namespace database
			} // end namespace specmicp

			#endif // SPECMICP_DATABASE_SWITCHBASIS_HPP