mirror of
https://github.com/PDB-REDO/libcifpp.git
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63 lines
2.2 KiB
C++
63 lines
2.2 KiB
C++
/*-
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* SPDX-License-Identifier: BSD-2-Clause
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*
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* Copyright (c) 2026 NKI/AVL, Netherlands Cancer Institute
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*
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are met:
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*
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* 1. Redistributions of source code must retain the above copyright notice, this
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* list of conditions and the following disclaimer
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* 2. Redistributions in binary form must reproduce the above copyright notice,
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* this list of conditions and the following disclaimer in the documentation
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* and/or other materials provided with the distribution.
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*
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
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* ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
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* WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
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* DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
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* ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
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* (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
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* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
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* ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
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* SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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*/
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#include <filesystem>
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#include <iostream>
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#include <cif++/cif++.hpp>
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int main(int argc, char *argv[])
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{
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if (argc != 2)
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{
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std::cerr << "Usage: example <inputfile>\n";
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exit(1);
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}
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cif::file file(argv[1]);
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if (file.empty())
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{
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std::cerr << "Empty file\n";
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exit(1);
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}
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auto &db = file.front();
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auto &atom_site = db["atom_site"];
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auto n = atom_site.find(cif::key("label_atom_id") == "OXT").size();
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std::cout << "File contains " << atom_site.size() << " atoms of which " << n << (n == 1 ? " is" : " are") << " OXT\n"
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<< "residues with an OXT are:\n";
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for (const auto &[asym, comp, seqnr] : atom_site.find<std::string, std::string, int>(
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cif::key("label_atom_id") == "OXT", "label_asym_id", "label_comp_id", "label_seq_id"))
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{
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std::cout << asym << ' ' << comp << ' ' << seqnr << '\n';
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}
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return 0;
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}
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