[Wien] w2web xcrysden problem

[Straus, Daniel B]

Hi Gavin,

I am using ver 23.2.

Modifying viewxcrys.pl in the way you suggested fixed the problem.

Thanks for the help.

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/


From: Gavin Abo <gabo13279 at gmail.com>
Sent: Tuesday, April 23, 2024 10:34 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] w2web xcrysden problem


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.

Execution-->view structure does not work. The following message is printed:
View structure with XCrysDen
Requires X-Windows system ...

However, if I go to Tasks-->El. 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/
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