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specmicp/src/database/species/mineral_list.hpp
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mineral_list.hpp
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#ifndef SPECMICP_DATABASE_SPECIES_MINERALLIST_HPP
#define SPECMICP_DATABASE_SPECIES_MINERALLIST_HPP
#include "common.hpp"
#ifndef SPECMICP_DATABASE_SPECIES_HPP
#include "species.hpp"
#endif
#ifndef SPECMICP_DATABASE_AQUEOUSLIST_HPP
#include "aqueous_list.hpp"
#endif
namespace specmicp {
namespace database {
//! \struct MineralValue
//! Initializer struct for a solid phase
struct MineralValue {
std::string label; //!< The label
scalar_t logk; //!< log_10 of the equilibrium constant
scalar_t molar_volume; //!< The molar volume
};
//! \class MineralList
//! \brief A list of solid phases
class MineralList: public ReactiveSpeciesList
{
public:
MineralList() {}
MineralList(index_t size, index_t nb_component):
ReactiveSpeciesList(size, nb_component),
m_molar_volume(size)
{}
// Getter
// ------
//! \brief Return the molar volume
const scalar_t& molar_volume(index_t k) const {
return m_molar_volume(k);
}
// Setter
// ------
//! \brief Initialise the solid phase at index_t k
//! \warning Do no set stoichiometric coefficients
void set_values(index_t k, const MineralValue& values) {
set_label(k, values.label);
set_logk(k, values.logk);
m_molar_volume.set_value(k, values.molar_volume);
}
//! \brief Initialise the solid phase at index_t k
//! \warning Do no set stoichiometric coefficients
void set_values(index_t k, MineralValue&& values) {
set_label(k, std::move(values.label));
set_logk(k, std::move(values.logk));
m_molar_volume.set_value(k, std::move(values.molar_volume));
}
// Move
// ----
//! \brief Move the solid phase at index 'old_ind' to 'new_ind'
void move_erase(index_t old_ind, index_t new_ind) override
{
ReactiveSpeciesList::move_erase(old_ind, new_ind);
m_molar_volume.move_erase(old_ind, new_ind);
}
//! \brief Move the solid phase at index 'old_ind' to 'new_ind' and removes components
void move_erase(
index_t old_ind,
index_t new_ind,
const std::vector<bool>& is_reactants_to_remove
) override
{
ReactiveSpeciesList::move_erase(old_ind, new_ind, is_reactants_to_remove);
m_molar_volume.move_erase(old_ind, new_ind);
}
//! \brief Move solid phase 'ind' to 'other_ind' in the 'other' list
void move_erase_to(
index_t ind,
MineralList& other,
index_t other_ind
)
{
ReactiveSpeciesList::move_erase_to(ind, other, other_ind);
m_molar_volume.move_erase_to(ind, other.m_molar_volume, other_ind);
}
// Resize
// ------
//! \brief Resize the list
void resize(index_t size) override
{
ReactiveSpeciesList::resize(size);
m_molar_volume.resize(size);
}
//! \brief Resize the list and the stoichiometric coefficients matrix
void resize(index_t size, index_t nb_component) override
{
ReactiveSpeciesList::resize(size, nb_component);
m_molar_volume.resize(size);
}
// Misc
// ----
//! \brief Add the aqueous species 'other_species' to 'k', to obtain a canonical system
void canonicalize(
index_t ind,
const AqueousList& aqueous,
index_t aqueous_ind,
scalar_t coeff
)
{
add_alien_species_to(ind, aqueous, aqueous_ind, coeff);
}
private:
VectorSpeciesWrapper m_molar_volume;
};
} // end namespace database
} // end namespace specmicp
#endif // SPECMICP_DATABASE_SPECIES_MINERALLIST_HPP
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