[MMTK] PyMol

greg landrum drgergl@mindspring.com
Tue, 22 Oct 2002 09:54:39 -0700


At 09:31 AM 10/22/2002, Konrad Hinsen wrote:
>Eugen Leitl <eugen@leitl.org> writes:
>
> > Konrad, how well does MMTK play together with PyMol?
> > Is it in principle possible to integrate both packages into a whole?
>
>I have an experimental MMTK module that uses PyMol for visualization.
>When you run MMTK from PyMol, all the "view" operations automatically
>use PyMol. Occasional the display is wrong (atom coordinates are
>interchanged), and I could't yet figure out why. But overall it works.
>If anyone wants a copy, just tell me.
>
>However, at the moment the only way to use this combination is to run
>MMTK scripts from within PyMol. For a visualization session this is
>fine, but not really for development of MMTK scripts in which
>visualization play only a minor role. For that reason, I hardly use
>this myself, and I am not that much motivated to work on it. The new
>PyMol release that Warren just announced should solve that problem.

Back at the beginning of the year, I wrote a little xml-rpc server thing 
for PyMol which allows molecules to be loaded from other processes.  It 
should be reasonably easy to adapt Konrad's MMTK display stuff to use this.

The server itself is basically at the "proof-of-concept" stage, but it is 
functional and pretty easy to expand.  I believe Warren is distributing 
this with PyMol now, but if not I can dig around and find it.

-greg

----
greg Landrum (greglandrum@earthlink.net)
Software Carpenter/Computational Chemist