[xcrysden] plot automatically DataGrid

[max_bert at web.de]

Hey Tone,

I have encountered a new problem during using my script. While I was
plotting the complete set of wavefunctions of a molecule, it showed
that the isovalue of "0.2" which I chose for my script isn't met by
every state. Hence I get an error message like the one in the appendix.

The message itself is clear by meaning, but I'm clueless how to solve
this issue. At which point(s) is the isovalue specified in my script? I
tried generating with the help a new script-body (*.xcrysden-file),
where the isovalue was chosen to somewhat different than "0.2" and
finding this value afterwards. However I failed in doing this since I
couldn't find the exact value in the script. So my guess is that the
value is encoded somehow. Can you may help me with this issue?

In the future, I would to like to modify the script in a way that the
isovalue can be chosen dynamically for each loaded *.xsf-File with
datagrids, if the value of 0.2 fails.

Greets
Max

"
Error in startup script: specified isolevel -0.200000 is out of range,
should be between [-0.000027 - 0.826660] while executing
"xc_iso isolevel $prop(isolevel) [expr $prop(isolevel) * -1.0]"
    (procedure "UpdateIsosurf" line 95)
    invoked from within
"UpdateIsosurf"
    (file "/tmp/xcrysden.script" line 550)
    invoked from within
"source [gunzipFile $scriptFile]"
    ("uplevel" body line 4)
    invoked from within
"uplevel \#0 {	
	cd $system(PWD)
	SetWatchCursor
	source [gunzipFile $scriptFile]
	ResetCursor
    }"
    (procedure "scripting::source" line 7)
    invoked from within
"scripting::source $filedir"
    ("-s" arm line 2)
    invoked from within
"switch -glob -- $tag {
		"-a" -
		"--attrib*" {
		    set load_attributes 1
		    set file_attributes $filedir
		}

                "--xsf" -
		"--xcr..."
    (procedure "parseComLinArg" line 44)
    invoked from within
"parseComLinArg [lrange $argv 2 end]"
    invoked from within
"if { [llength $argv] > 2 } {
    parseComLinArg [lrange $argv 2 end]
} else {
    ViewMol .
}"
(file ".../XCrySDen-1.5.21-bin-semishared/Tcl/xcInit.tcl" line 546)
"

Am Fri, 14 Jun 2013 23:10:21 +0200
schrieb Tone Kokalj <tone.kokalj at ijs.si>:

> On Fri, 2013-06-14 at 23:04 +0200, Tone Kokalj wrote:
> > For those users interested in scripting, I am add that in addition
> > to Tobias script that is another shell script example with embedded
> > xcrysden-scripting in xcrysden's examples/ directory, i.e.:
> 
> Ups ... :-(
> 
> Well, I actually meant: 
> "For those users interested in scripting, I may add that in addition
> to Tobias script there is another shell script example ...."
> 
> ... it's a late hour here in Europe :-)
> 
> Regards,