VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri Oct 23 2009 - 09:49:38 CDT

Hi Ignacio,

On Fri, Oct 23, 2009 at 01:29:22AM -0700, Ignacio Fernández Galván wrote:
> --- On Fri, 2/10/09, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
[...]
> Regarding the orbital representation, I would like it to draw simultaneously positive and negative parts, with different colours, but with the same other settings. Currently I can get it in two ways:
[...]
> Would it be possible to add an option for this kind of representation to the orbital representation GUI? Or maybe I'm missing it already?

It would be relatively easy for me to add an "absolute value" checkbox
to both the Isosurface and Orbital representation. This would allow
you to (with the choice of a suitable color scale) get what you want now,
at the cost of requiring a highly capable GPU. (it would not work
for GPUs that have very little on-board texture memory)

I have plans to add a "both signs" checkbox to the Isosurface and Orbital
representations that will do this for you much more easily, but it's not
ready yet. Having VMD draw both signs is trivial, but in order to assign
different colors to the two signs I need to add infrastructure to allow a
"secondary" color to be applied to the representation. Doing a modification
just for Isosurface and Orbital reps would be trivial and easy, but it would
be far more useful for me to incorporate this more globally in all of the
representations, as the same "secondary color" control would also be useful
for specifying different inside/outside colors for surfaces, ribbons, and
other representations. This will likely show up in a beta version of the
next VMD release over the next couple of months as I have time to work on it.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078