Re: [Wien] w2web xcrysden problem
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
Sent: Tuesday, April 23, 2024 10:34 PM
To: wien@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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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.
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/
[Wien] w2web xcrysden problem
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/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
