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synced 2026-06-04 13:54:25 +08:00
36 lines
860 B
C++
36 lines
860 B
C++
#include <filesystem>
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#include <iostream>
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#include <cif++.hpp>
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namespace fs = std::filesystem;
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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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exit(1);
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cif::file file = cif::pdb::read(argv[1]);
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if (file.empty())
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{
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std::cerr << "Empty file" << std::endl;
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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" << 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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