Thanks Greg, Will this give the SHORTEST distance?
Regards, Evgueni 2008/8/18 Greg Landrum <greg.land...@gmail.com> > 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 > -- Dr. Evgueni Kolossov (PhD) ekolos...@gmail.com Tel. +44(0)1628 627168 Mob. +44(0)7812070446
