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
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