VMD-L Mailing List

From: Dong Xu (d1xu_at_ucsd.edu)
Date: Sat Mar 08 2008 - 17:28:39 CST

> 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.

Hi Alex, that's what I thought too. The problem is I'm not familiar
with DX formatted file. Is it the same as openDX format? If you can
point me to some reference about how the dx file is structured, I will
probably be able to find or write a code to calculate the volume.

Thanks!

Dong Xu