/* This file is an example for the chemfiles library
 * Any copyright is dedicated to the Public Domain.
 * http://creativecommons.org/publicdomain/zero/1.0/ */
#include <chemfiles.hpp>

int main() {
    auto frame = chemfiles::Frame(chemfiles::UnitCell({10, 10, 10}));

    frame.add_atom(chemfiles::Atom("H"), {1, 0, 0});
    frame.add_atom(chemfiles::Atom("O"), {0, 0, 0});
    frame.add_atom(chemfiles::Atom("H"), {0, 1, 0});

    frame.add_bond(0, 1);
    frame.add_bond(2, 1);

    auto trajectory = chemfiles::Trajectory("water.pdb", 'w');
    trajectory.write(frame);

    return 0;
}