From owner-chemistry[ AT ]ccl.net Fri Mar 24 15:02:00 2006
From: "Ray Merewether Ray_Merewether[#]deepsea.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: How to create a b&w contour plot containing a cutout
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X-Original-From: "Ray Merewether" <Ray_Merewether a deepsea.com>
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Date: Fri, 24 Mar 2006 05:45:03 -0800
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Sent to CCL by: "Ray Merewether" [Ray_Merewether*o*deepsea.com]
In Matlab, you can use NaN (Not A Number) to cut holes in surf(),
surfc() and contour() plots.  Octave should be similar.

-----Original Message-----
> From: owner-chemistry-.-ccl.net [mailto:owner-chemistry-.-ccl.net] 
Sent: Friday, March 24, 2006 2:08 AM
To: Ray Merewether
Subject: CCL: How to create a b&w contour plot containing a cutout

Sent to CCL by: Anselm.Horn^chemie.uni-erlangen.de
Dear all,

I'm sorry, if this is a bit off-topic.

When looking for a way to visualize the electrostatic potential of
planar
systems, one very often finds black&white contour plots, one in the
plane,
one above (e.g. Ford&Wang, J. Comput. Chem. 1993, 14, 1101-1111). Does
anybody know a program that could create such graphics from 2D raw data?

Of course, I tried gnuplot, but I faced the following problem:
The property values in the plane near the atomic cores were omitted in
the
above paper, and in the contour plot graphic the lewis structure of the
molecule is shown there.
However, I cannot tell gnuplot to omit the respective data, because it
needs a complete set of rows and columns. On the other hand, if one
simply
sets the values, that are to omit, to a very high or low constant, the
countour lines near the molecular border are probably not correctly
calculated (or am I wrong?).

The same problems arise with xmgrace, unfortunately.

Any hints are welcome!


Best regards,

Anselm Horn

Computer-Chemie-Centrum
Friedrich-Alexander-Universitaet Erlangen-Nuernberg
Germanyhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt