On Nov 13, 2012, at 7:07 AM, David van der Spoel <sp...@xray.bmc.uu.se> wrote:
> Soon. I'm also including ESP points with new class based on OBGrid, but > for this I need to find out how to add an instance of OBGrid to a molecule. If you take a look at src/formats/gausscubeformat.cpp or src/formats/opendxformat.cpp, this is done through the OBGridData class. Basically, it staples an OBGrid into the OBGenericData subclasses. One caveat. At the moment, OBGrid assumes equal spacing for the x, y, and z axes. -Geoff ------------------------------------------------------------------------------ Monitor your physical, virtual and cloud infrastructure from a single web console. Get in-depth insight into apps, servers, databases, vmware, SAP, cloud infrastructure, etc. Download 30-day Free Trial. Pricing starts from $795 for 25 servers or applications! http://p.sf.net/sfu/zoho_dev2dev_nov _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel