예제 #1
0
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
    }
예제 #2
0
파일: coords.cpp 프로젝트: Ashod/vina
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);
	}