CCL: Jmol script for plotting 3D vectors on molecules: jvec2jmol
- From: Mikael Johansson <mikael.johansson,+,iki.fi>
- Subject: CCL: Jmol script for plotting 3D vectors on molecules:
jvec2jmol
- Date: Mon, 1 Dec 2014 20:26:53 +0200 (EET)
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/