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From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Sat Mar 08 2008 - 12:29:19 CST
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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>
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
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