[xcrysden] Question regarding Crystal17

[Ulrich Wedig]

Dear Bojana,

I had the same problem, XCrySDen (V1.5.60) didn't run with CRYSTAL17.
However, I now use a workaround.

I have to admit, that I'm not an XCrySDen expert, and I cannot garantee,
that the workaround may not cause any other problem. At least for me it
works

$XCRYSDEN_TOPDIR/Tcl/check_package.tcl checks the CRYSTAL version and
sets the variable c95_version. This works up to CRYSTAL14. CRYSTAL17 is
not recognized. As workaround I added the following lines in
check_package.tcl:

118a119,122
>                       "*    CRYSTAL17    *" {
>                           set system(c95_version) "14"
>                           break
>                       }

With this change, XCrySDen recognizes CRYSTAL17, however, it behaves
like using CRYSTAL14 as c95_version is set to "14".

To make a correct adaption, c95_version should be set to "17", but then
you have to modify  a lot of other scripts accordingly. I have not the
overview over all the dependencies in XCrySDen to do this.

So for me this workaround is o.k.

Best regards,

Ulrich

On 5/14/19 11:56 AM, Bojana Paskas Mamula wrote:
> Dear Mr/Mrs,
>
> since Xcrysden offers options to open CRYSTAL-95/98/03/06 input or
> properties files, I am wondering why isn't that working for CRYSTAL17? 
>
> Best regards 
> Bojana 
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden

-- 
-----------------------------------------------------------------
Dr. Ulrich Wedig                              Tel. 0711/6891535
Max-Planck-Institut fuer Festkoerperforschung FAX  0711/6891502
Heisenbergstr. 1
70569 Stuttgart                               U.Wedig at fkf.mpg.de
-----------------------------------------------------------------

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/xcrysden/attachments/20190516/701b1610/attachment.htm