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// Compile with: c++ -I/path/to/gemmi/include -O2 my_program.cpp
#include <iostream>
#include <gemmi/cif.hpp>
namespace cif = gemmi::cif;
int main() {
try {
cif::Document doc = cif::read_file("1mru.cif");
for (cif::Block& block : doc.blocks)
for (auto cc : block.find("_chem_comp.", {"id", "formula_weight"}))
std::cout << cc[0] << " weights " << cc[1] << std::endl;
} catch (std::exception& e) {
std::cerr << "Oops. " << e.what() << std::endl;
}
}
// the next example is in docs from line 20 to 32
#include <iostream>
#include <gemmi/cif.hpp>
#include <gemmi/util.hpp> // for gemmi::join_str
//#include <boost/algorithm/string/join.hpp> // for boost::algorithm::join
void convert_to_xyz(cif::Document doc) {
cif::Table atoms = doc.sole_block().find("atom_site_.",
{"type_symbol", "Cartn_x", "Cartn_y", "Cartn_z"});
std::cout << atoms.length() << "\n\n";
for (auto row : atoms)
std::cout << gemmi::join_str(row, " ") << "\n";
//std::cout << boost::algorithm::join(row, " ") << "\n";
}
// this example is in docs from line 37 to 39
void swap_atom_id_tags(cif::Block& block) {
cif::Table table = block.find("_atom_site.", {"label_atom_id", "auth_atom_id"});
cif::Table::Row tags = table.tags();
std::swap(tags[0], tags[1]);
}
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