On Mon, Aug 18, 2008 at 12:42 PM, Evgueni Kolossov <ekolos...@gmail.com> wrote: > Thanks Greg - this is works. > Another question: > Can you please provide an example of use MolOps::getDistanceMat with the > samples how to extract distance data from this matrix
I'm not clear what you're looking for. double *dm = MolOps::getDistanceMat(mol); // distance between atom 3 and 7: dm[3*mol.getNumAtoms()+7]; -greg
