On Jan 3, 2012, at 11:44 AM, David Lonie wrote: > which copies the data in _gradientPtr to _grad1. Trouble is, > _gradientPtr doesn't seem to be used in this function. Can this be > removed, or am I missing something?
Answering on openbabel-devel No, this object member variable is used by other code, e.g. GetCoordinates() as the forces on the atoms. Hope that helps, -Geoff ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
