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specmicp/src/database/data_container.hpp
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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 {
//! \brief Storage class - Contains the database
//!
//! - Should not be accessed directly but through interfaces
//! Correct interfaces are subclasses of DatabaseModule
//! - Should be shared with a smart pointer
struct DataContainer
{
EIGEN_MAKE_ALIGNED_OPERATOR_NEW
DataContainer():
is_canonical(false)
{}
// Basis
// ------
int nb_component; //!< Number of components == size of the basis
vector_labels_t labels_basis; //!< labels of the components
std::map<std::string, int> map_labels_basis; //!< map labels <-> id
data_vector_t molar_mass_basis; //!< molar mass of the basis // (g/mol)
Eigen::Matrix<double, Eigen::Dynamic, 3> param_aq; //!< Aqueous parameters (both for basis and secondary species)
// Secondary aqueous species
// -------------------------
int nb_aqueous; //!< Number of aqueous species (not taking into acount the basis)
vector_labels_t labels_aqueous; //!< labels of the aqueous species
reaction_mat_t nu_aqueous; //!< Stoechiometric coefficient for aqueous species
logK_vector_t logk_aqueous; //!< LogK for aqueous species
// Minerals
// ---------
int nb_mineral; //!< Number of minerals (used in computation)
vector_labels_t labels_minerals; //!< labels of the minerals
reaction_mat_t nu_mineral; //!< Stoichiometric coefficient for minerals
logK_vector_t logk_mineral; //!< LogK for minerals
data_vector_t _molar_volume_mineral; //!< molar volume of mineral (cm3/mol)
int nb_mineral_kinetic; //!< Number of minerals (governed by kinetics)
vector_labels_t labels_minerals_kinetic; //!< labels of the minerals (governed by kinetics)
reaction_mat_t nu_mineral_kinetic; //!< Stoichiometric coefficient for minerals (governed by kinetics)
logK_vector_t logk_mineral_kinetic; //!< LogK for minerals (governed by kinetics)
data_vector_t _molar_volume_mineral_kinetic; //!< molar volume of mineral (cm3/mol)
// Gas
// ----
int nb_gas; //!< Number of gas
vector_labels_t labels_gas; //!< labels of the gas phase
reaction_mat_t nu_gas; //!< Stoichiometric coefficient for the gas
logK_vector_t logk_gas; //!< log(K) gas
bool is_canonical;
// The following functions are provided for convenience
// They provide variables computed from the main data
//! \brief Return the molar mass (kg/mol) of a mineral
double molar_mass_mineral(int m);
//! \brief Return the molar mass (kg/mol) of a mineral governed by kinetic
double molar_mass_mineral_kinetic(int m);
//! \brief Return the molar volume (m^3/mol) of a mineral
double molar_volume_mineral(int m);
//! \brief Return the molar volume (m^3/mol) of a mineral governed by kinetic
double molar_volume_mineral_kinetic(int m);
};
} // end namespace database
} // end namespace specmicp
#endif // SPECMICP_DATABASE_DATACONTAINER_HPP
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