/*-
 * SPDX-License-Identifier: BSD-2-Clause
 * 
 * Copyright (c) 2026 NKI/AVL, Netherlands Cancer Institute
 * 
 * Redistribution and use in source and binary forms, with or without
 * modification, are permitted provided that the following conditions are met:
 * 
 * 1. Redistributions of source code must retain the above copyright notice, this
 *    list of conditions and the following disclaimer
 * 2. Redistributions in binary form must reproduce the above copyright notice,
 *    this list of conditions and the following disclaimer in the documentation
 *    and/or other materials provided with the distribution.
 * 
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
 * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
 * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
 * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
 * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
 * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
 * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
 * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
 * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
 * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 */

#include <filesystem>
#include <iostream>

#include <cif++/cif++.hpp>

int main(int argc, char *argv[])
{
	if (argc != 2)
	{
		std::cerr << "Usage: example <inputfile>\n";
		exit(1);
	}

	cif::file file(argv[1]);

	if (file.empty())
	{
		std::cerr << "Empty file\n";
		exit(1);
	}

	auto &db = file.front();
	auto &atom_site = db["atom_site"];
	auto n = atom_site.find(cif::key("label_atom_id") == "OXT").size();

	std::cout << "File contains " << atom_site.size() << " atoms of which " << n << (n == 1 ? " is" : " are") << " OXT\n"
			  << "residues with an OXT are:\n";

	for (const auto &[asym, comp, seqnr] : atom_site.find<std::string, std::string, int>(
			 cif::key("label_atom_id") == "OXT", "label_asym_id", "label_comp_id", "label_seq_id"))
	{
		std::cout << asym << ' ' << comp << ' ' << seqnr << '\n';
	}

	return 0;
}
