void MolconvWindow::selectAtom(chemkit::Atom *theAtom, bool wholeMolecule)
{
if (wholeMolecule)
for (int i = 0; i < int(theAtom->molecule()->size()); i++)
selectAtom(theAtom->molecule()->atom(i));
else
selectAtom(theAtom);
updateSelection();
}
// Select Atoms along any path from the specified one
void Species::selectFromAtom(SpeciesAtom* i, SpeciesBond* exclude)
{
// Loop over Bonds on specified Atom
selectAtom(i);
SpeciesAtom* j;
for (RefListItem<SpeciesBond,int>* refBond = i->bonds(); refBond != NULL; refBond = refBond->next)
{
// Is this the excluded Bond?
if (exclude == refBond->item) continue;
j = refBond->item->partner(i);
if (selectedAtoms_.contains(j)) continue;
selectFromAtom(j, exclude);
}
}