[Ifeffit] [OT] Ball&sticks open source Perl/Python libraries
Bruce Ravel
bravel at bnl.gov
Thu Jul 31 09:41:37 CDT 2008
On Thursday 31 July 2008 10:24:09 Mauro Rovezzi wrote:
> Dear all,
>
> I'm sorry if I introduce an off-topic (OT) subject but I would like to
> ask if you have knowledge of a simple ball&stick open source library
> that could be called from Perl or Python in order to generate "on the
> fly" theoretical paths visualization (or any atomic structure).
>
> At the moment the simplest (and useful!) utility I have found is XBS
> (http://ihp02.ihp-ffo.de/~msm/) but it is not the best solution because
> it needs input files and the output quality is low.
Hi Mauro,
This is a topic I have thought about from time to time. The only two
realistic solutions that I have come up with are to communicate
directly with OpenGL (http://graphcomp.com/opengl/) or to make system
calls to a ball and stick viewer (my current favorite is Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page; pymol
http://pymol.sourceforge.net/ is quite good as well and might actually
be what you are looking for as a scriptable python solution).
The OpenGL soultion has always seemed like a very large programming
chore and the system call solution seems fragile and better suited for
a one-off application. (Although, feff gets called by artemis via a
system call and that works well. Of course, I am quite sure that
someone who has artemis on their computer also has feff!)
All that said, I will be very interested to see what you come up with.
B
--
Bruce Ravel ------------------------------------ bravel at bnl.gov
National Institute of Standards and Technology
Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
Building 535A
Upton NY, 11973
My homepage: http://xafs.org/BruceRavel
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