Example #1
0
  unsigned int getAtomIndex(const Molecule &mol, const Atom *atom)
  {
    AtomIterator ai_begin, ai_end, next;
    tie(ai_begin, ai_end) = boost::vertices(mol.getGraph());
    for (next = ai_begin; next != ai_end; ++next) {
      Atom *a = mol.getGraph()[*next].get();

      if (atom = a)
        return *next;    
    }
  }