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database.cpp
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Sat, Aug 3, 18:15

database.cpp
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/*-------------------------------------------------------
- Module : database
- File : database.cpp
- Author : Fabien Georget
Copyright (c) 2014, Fabien Georget, Princeton University
---------------------------------------------------------*/
#include "database.hpp"
#include <iostream>
#include "selector.hpp"
#include "canonicalizer.hpp"
#include "switch_basis.hpp"
#include "mineral_selector.hpp"
#include "reader.hpp"
namespace specmicp {
namespace database {
void Database::make_canonical()
{
canonicalize_database(data);
}
void Database::change_basis(std::vector<int>& new_basis)
{
BasisSwitcher(data).change_basis(new_basis);
}
// this is a proxy to a DatabaseSelector
void Database::remove_components(const std::vector<int>& id_components_to_remove)
{
DatabaseSelector selector(data);
selector.remove_component(id_components_to_remove);
}
// this is a proxy to a DatabaseSelector
void Database::keep_only_components(const std::vector<int>& id_components_to_keep)
{
DatabaseSelector selector(data);
selector.keep_only_component(id_components_to_keep);
}
void Database::minerals_keep_only(const std::vector<std::string>& minerals_to_keep)
{
MineralSelector(data).keep_only(minerals_to_keep);
}
void Database::swap_components(std::map<std::string, std::string>& swap_to_make)
{
std::vector<int> id_swap;
id_swap.reserve(data->nb_component);
for (int i=0; i<data->nb_component; ++i)
{
id_swap.push_back(i);
}
for (auto it=swap_to_make.begin(); it!=swap_to_make.end(); ++it)
{
if (it->first == "H2O") {
throw std::invalid_argument("Basis switch : water cannot be swapped from basis");
}
const int idc = safe_label_to_id(it->first, data->labels_basis);
const int idaq = data->nb_component + label_to_id(it->second, data->labels_aqueous);
id_swap[idc] = idaq;
}
change_basis(id_swap);
}
void Database::parse_database(std::string filepath)
{
DataReader reader(filepath);
reader.parse();
set_database(reader.get_database());
}
} // end namespace database
} // end namespace specmicp

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