VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Jun 10 2009 - 11:12:17 CDT

Ondrej,

On Wed, Jun 10, 2009 at 05:09:03PM +0200, Ondrej Marsalek wrote:
[...]
> Not as a file format. I have a single cube file for each frame. Or for
> each tenth frame, or something similar. I perform interpolation when needed.
[...]
> I think the file format can easily be abstracted.

Yes, that doesn't sound like much of a problem. I just asked because
having a practical use case up-front is a good way to begin implementing
and testing a new feature.

> The new thing in VMD for this should IMHO be the ability to assign a
> volumetric data set to each frame of a molecule and the ability to
> delete the data.

Yes, the volumetric data handling in VMD will be extended and improved
substantially in the next several months, it has been on the TODO list
for a long time, but we wanted to wait on beginning the redesign of
some of these pieces of code until we had a better idea how they would
fit with GPU acceleration via CUDA or OpenCL. I think I'm ready to begin
on some of this after VMD 1.8.7 is released.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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