distance_pair BondGraph::ClosestAtom (const MolPtr& mol, const Atom::Element_t elmt) const {
distance_vec distances;
for (Atom_it it = mol->begin(); it != mol->end(); it++) {
distances.push_back ((ClosestAtoms (*it, 1, elmt, false))[0]);
}
pair_utility::pair_sort_first(distances.begin(), distances.end());
return distances[0];
}
distance_vec BondGraph::ClosestAtoms (const MolPtr mol, const int num, const Atom::Element_t elmt) const {
distance_vec distances;
for (Atom_it atom = mol->begin(); atom != mol->end(); atom++) {
distance_vec closest = ClosestAtoms (*atom, 10, elmt, false);
std::copy (closest.begin(), closest.end(), std::back_inserter(distances));
}
pair_utility::pair_sort_first (distances.begin(), distances.end());
distance_vec::const_iterator it = std::unique(distances.begin(), distances.end(), pair_utility::pair_equal_second_pred<distance_pair>());
distances.resize(it - distances.begin());
pair_utility::pair_sort_first (distances.begin(), distances.end());
distances.resize(num);
return distances;
} // closest Atoms - molecular version
// if given a 2nd molecule, this will merge the current and the new molecules into one larger molecule.
MolPtr Molecule::Merge (MolPtr mol) {
printf ("merging two molecules:\n");
this->Print();
printf ("mol 2---\n");
mol->Print();
// the new molecule's name is yet unknown
_name = "undefined";
_moltype = Molecule::NO_MOLECULE;
for (Atom_it it = mol->begin(); it != mol->end(); it++) {
this->AddAtom (*it);
}
return (this);
}
