data_container.hpp
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	/*-------------------------------------------------------

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

	Copyright (c) 2014, Fabien Georget, Princeton University

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

	#ifndef SPECMICP_DATABASE_DATACONTAINER_HPP
	#define SPECMICP_DATABASE_DATACONTAINER_HPP

	//! \file data_container.hpp Storage class for thermodynamics database

	#include "common_def.hpp"
	#include <map>

	namespace specmicp {
	namespace database {

	struct DataContainer
	{
	int nb_component; //!< Number of components == size of the basis
	int nb_aqueous; //!< Number of aqueous species (not taking into acount the basis)
	int nb_mineral; //!< Number of minerals

	vector_labels_t labels_basis; //!< labels of the components
	std::map<std::string, int> map_labels_basis; //!< map labels <-> id
	vector_labels_t labels_aqueous; //!< labels of the aqueous species
	vector_labels_t labels_minerals; //!< labels of the minerals

	reaction_mat_t nu_aqueous; //!< Stoechiometric coefficient for aqueous species
	logK_vector_t logk_aqueous; //!< LogK for aqueous species

	reaction_mat_t nu_mineral; //!< Stoichiometric coefficient for minerals
	logK_vector_t logk_mineral; //!< LogK for minerals

	Eigen::Matrix<double, Eigen::Dynamic, 3> param_aq; //!< Aqueous parameters

	};

	} // end namespace database

	} // end namespace specmicp

	#endif // SPECMICP_DATABASE_DATACONTAINER_HPP