From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Sat Mar 08 2008 - 12:29:19 CST

On Fri, 7 Mar 2008, Dong Xu wrote:

DX> Hi, I used VolMap plug-in and created an isosurface. I was wondering how to
DX> calculate the volume enclosed under the isosurface?

since the grid generated by volmap is regular and there is
some smoothing involved, you could just dump the result in
a .dx file and write are small program/script that counts
the gridpoints with a value larger than your isovalue and
then multiplies with the size of the volume element.
i bet this already gives a pretty good approximation.
i've done this with cube files from electron structure
calculations and it worked amazingly well.

cheers,
    axel.

DX>
DX> Thanks,
DX> Dong Xu
DX>

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Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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