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"

	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);
	}


	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 = 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);
	}

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