[Wien] w2web xcrysden problem

[Gavin Abo]

What WIEN2k version are you using?

Could you provide what XCRYSDEN_TOPDIR is?

It looks like the Perl code in WIEN2k 23.2 is implemented differently 
between that of "view structure" and that of the "Calculate density with 
XCrysDen" and "View density with XCrysDen" in w2web.

For "view structure", in SRC_w2web/htdocs/util/viewxcrys.pl, it looks 
like XCRYSDEN_TOPDIR runs through some regular expressions [1] before 
getting stored in the XCRYSDENDIR variable before it executes the 
XCrysDen command:

${XCRYSDENDIR}xcrysden --wien_struct $DIR

On the other hand, "Calculate density with XCrysDen" and "View density 
with XCrysDen" in SRC_w2web/htdocs/util/rhoxcrys.pl executes XCrysDen 
commands, respectively, as:

xcrysden --wien_density $DIR

xcrysden --wien_renderdensity $DIR

Since the above two calls work fine on your computer system, you could 
maybe find "${XCRYSDENDIR}xcrysden --wien_struct $DIR" in viewxcrys.pl 
and try removing the ${XCRYSDENDIR} to make the XCrysDen command similar:

xcrysden --wien_struct $DIR"

[1] https://en.wikipedia.org/wiki/Regular_expression

Kind Regards,
Gavin
WIEN2k user

On 4/23/2024 9:35 AM, Straus, Daniel B wrote:
>
> I am having a problem where only some of the xcrysden functionality 
> works in w2web.
>
> Executionàview structure does not work. The following message is printed:
>
> *View structure with XCrysDen*
>
> Requires X-Windows system ...
>
> However, if I go to TasksàEl. Dens. and click either the Calculate 
> density with XCrysDen or View density with XCrysDen, xcrysden opens 
> and works fine.
>
> The XCRYSDEN_TOPDIR environment variable is set correctly.
>
> Any suggestions?
>
> Thank you!
>
> Daniel Straus
>
> Assistant Professor
>
> Department of Chemistry
>
> Tulane University
>
> 5088 Percival Stern Hall
>
> 6400 Freret Street
>
> New Orleans, LA 70118
>
> (504) 862-3585
>
> http://straus.tulane.edu/ <http://straus.tulane.edu/>
>
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