void write_all_output(model& m, const output_container& out, sz how_many,
const std::string& output_name,
const std::vector<std::string>& remarks) {
if(out.size() < how_many)
how_many = out.size();
VINA_CHECK(how_many <= remarks.size());
ofile f(make_path(output_name));
VINA_FOR(i, how_many) {
m.set(out[i].c);
m.write_model(f, i+1, remarks[i]); // so that model numbers start with 1
}
std::pair<sz, fl> find_closest(const vecv& a, const output_container& b) {
std::pair<sz, fl> tmp(b.size(), max_fl);
VINA_FOR_IN(i, b) {
fl res = rmsd_upper_bound(a, b[i].coords);
if(i == 0 || res < tmp.second)
tmp = std::pair<sz, fl>(i, res);
}