15 int main(
int argc,
char *argv[]) {
17 std::string mol2name, pdbname;
18 for (
int i=1; i < argc; ++i) {
19 std::string nm(argv[i]);
20 if (nm.rfind(
".mol2") == nm.size()-5) {
22 }
else if (nm.rfind(
".pdb") == nm.size()-4) {
28 if (mol2name.empty() || pdbname.empty()) {
29 std::cerr <<
"Usage: " << argv[0]
30 <<
" file.mol2 file.pdb [libfile]" << std::endl;
43 IMP::atom::add_protein_ligand_score_data(p);
44 l= IMP::atom::read_mol2(mol2name, m);
45 IMP::atom::add_protein_ligand_score_data(l);
47 IMP::atom::Hierarchies mols
49 IMP::Pointer<IMP::atom::ProteinLigandAtomPairScore> ps;
55 double d= ps->get_maximum_distance();
57 gcpf->set_distance(d);
61 for (
unsigned int i=0; i< mols.size(); ++i) {
66 double score=ps->evaluate_indexes(m, ppt, NULL, 0, ppt.size());
67 std::cout <<
"Score for " << mols[i]->get_name() <<
" is "
68 << score << std::endl;
70 ps->set_was_used(
true);