OBMolPairIter::OBMolPairIter(OBMol &mol)
{
_parent = &mol;
bool foundPair = false;
OBAtom *a = _parent->BeginAtom(_i);
if (!a)
return;
OBAtom *b = _parent->BeginAtom(_j);
while (!foundPair) {
b = _parent->NextAtom(_j);
if (!b) {
a = _parent->NextAtom(_i);
if (!a)
return;
b = _parent->BeginAtom(_j);
}
if (a->GetIdx() >= b->GetIdx()) continue;
if (a->IsConnected(b)) continue;
if (a->IsOneThree(b)) continue;
foundPair = true;
}
_pair.clear();
_pair.push_back(a->GetIdx());
_pair.push_back(b->GetIdx());
}
