[xcrysden] plot automatically DataGrid

[Tone Kokalj]

On Thu, 2013-04-18 at 18:43 +0200, Max Bert wrote:
> Hello,
> 
> I'm working on a xcrysden script which can plot any sufficient isosurface of a molecular wavefunction, organized in a *.xsf-file as one DATAGRID_3D_orbital. Therefore I followed roughly http://www.xcrysden.org/doc/prog/plot_all_MO.sh.html, which does the job for two fixed wavefunctions. The general problem I encountered is that the minmum, maximum as well as the rangevalue for the isosurface-plot are varying quite a lot for different wavefunctions. Therefore numerical values are not sufficient. The onliest hint I encountered was given by Tone Kokalj in http://qe-forge.org/pipermail/pw_forum/2005-June/077156.html. However still the lines appended, are not working as expected. One problem arises from the fact that tcl/tk doesn't interpret the variables as numerical values, if the listing is done with {}-brakets, i.e.
> "
> array set isoControl {1,curr...}
> ".
> But with the change to quotation marks for the listing (then variables are interpreted correctly right away), I get the following error code, which I was unable to figure out:


Please send the whole script by email. Only then there is some change of
detecting the problem.

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html