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29 lines
771 B
C++
29 lines
771 B
C++
#include <iostream>
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#include <filesystem>
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#include <cif++/cif.hpp>
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namespace fs = std::filesystem;
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int main()
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{
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cif::file file;
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file.load_dictionary("mmcif_pdbx_v50");
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file.load("1cbs.cif.gz");
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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" << std::endl
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<< "residues with an OXT are:" << std::endl;
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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 << std::endl;
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}
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return 0;
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}
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