CCL: Jmol script for plotting 3D vectors on molecules: jvec2jmol



 Hello All,
 Just in case someone happens to find it useful:
 
I couldn't find a quick and simple way to visualize vector data together with molecules, especially in 3D; while the failure might very well be due to a deficiency in googling skill, I made an attempt at creating a tool.
 If you have a file wih vector data in six columns, in the simple format
   x.coord y.coord z.coord d.x d.y d.z
 
the jvec2jmol script transform the vectors into Jmol script form for quick visualization. At simplest, the syntax would be:
   jvec2jmol.py data.txt data.jmol;  jmol -s data.jmol
 
You will probably want to display some molecule as well, of course. The default values of the script are biased towards displaying magnetically induced current vectors, but are easily adjustable.
 
jvec2jmol has a few colour gradient options, and a rudimentary understanding of translucency. It even comes with a quick but not necessarily dirty mini-tutorial.
 
The script can be downloaded here; the .tar.gz file contains some simple examples:
   http://www.iki.fi/~mpjohans/scripts/
 Of course, comments, bug reports, etc, are welcome.
 Cheers,
     Mikael J.
 --
     Dr. Mikael Johansson
     Computational Biocatalysis
     Department of Chemistry
     Technische Universität München
     mikael.johansson .. iki.fi
     http://www.iki.fi/~mpjohans/