[xcrysden] xcrysden-1.5.60 not opening .struct files

[Tone Kokalj]

On Wed, 2015-01-28 at 12:03 +0100, Martin Kroeker wrote:
> > Error in startup script: error renaming "Si216}.xcr": no such file or directory
> The "proc FileHead" in Tcl/auxil.tcl appears to return a brace that was not in the
> original filename. At first glance it is not clear to me why that
> procedure is not simply written as 
> 
> proc FileHead file {
>     set filehead [file rootname $file]
>     regsub -all { } $filehead \. filehead
> 
>     return $filehead
> }

It should be simply written as:

proc FileHead file {
      return [file rootname $file]
}

I presume I was not aware of "file rootname" command at the time this
proc was written (which was long-long ago). Anyway this does not explain
the weird behaviour observed by Victoria. This proc run w/o problems for
two decades without any such report. I believe the problem lies
elsewhere. Check if the ./bin/str2xcr binary is functional, i.e., if you
have a given structu file, say file.struct, then run as:

$XCRYSDEN_TOPDIR/bin/str2xcr file

(where XCRYSDEN_TOPDIR is the path to your xcrysden root directory) 
This should create an XSF file named as "file.xcr".

Regards,
-- 
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