VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri Jul 27 2012 - 11:32:07 CDT

Hi,
  Avoiding the GUI avoids the need for solving the multi-threading issues
related to the main event loop and the Python interface that I mentioned
in my previous email. If one doesn't have to support IMD, parallel graphics
or VR type interfaces, or similar features, then it is straightforward to
make a "library" type compilation of VMD that you can call entry points
into without hindering VMD, since the main VMD event loop is then otherwise
idle. In the GUI case, the problem is that the main VMD event loop would
only get run when it gets called by Python (or any similar library caller),
and so unless there is a constant idle callback loop from the caller, the
VMD interfaces would freeze, IMD packets would be dropped, VR display
interfaces would hang/stutter and so on. All of this could be fixed by
making significant use of multithreading to separate the caller (e.g. Python)
from the main VMD loop, but that involves a lot of complexity that won't
benefit normal VMD usage much. There may be some intermediate implementations
we could investigate, but before going further, I'd like to see people make
more use of what we already have. If the existing Python features of VMD
get more usage, and/or the existing Python module interface gets used or
improved, that becomes a greater real-world justification for investing
more effort in more sophisticated solutions I mention above.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Fri, Jul 27, 2012 at 08:36:50AM +0200, Olaf Lenz wrote:
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> Hi!
>
> On 07/26/2012 09:40 PM, Caio Silva Souza wrote:
> > Olaf's point of view is interesting. How feasable it would be to
> > make VMD (only for analysis, without a GUI) a Python module in the
> > future?
>
> Why without a GUI? Why not make the full software a Python module?
> If you don't see how that could work, have a look at mayavi2, they do
> exactly that.
>
> Olaf
> - --
> Dr. rer. nat. Olaf Lenz
> Institut für Computerphysik, Pfaffenwaldring 27, D-70569 Stuttgart
> Phone: +49-711-685-63607
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-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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