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@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 EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/