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<p>What WIEN2k version are you using?</p>
<p>Could you provide what XCRYSDEN_TOPDIR is?</p>
<p>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.</p>
<p>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:</p>
<p>${XCRYSDENDIR}xcrysden --wien_struct $DIR</p>
<p>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:</p>
<p>xcrysden --wien_density $DIR</p>
<p>xcrysden --wien_renderdensity $DIR</p>
<p>Since the above two calls work fine on your computer system, you
could maybe find "${XCRYSDENDIR}xcrysden --wien_struct $DIR" in
viewxcrys.pl and try removing the ${XCRYSDENDIR} to make the
XCrysDen command similar:</p>
<p>xcrysden --wien_struct $DIR"</p>
<p>[1] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Regular_expression">https://en.wikipedia.org/wiki/Regular_expression</a><br>
</p>
Kind Regards,<br>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 4/23/2024 9:35 AM, Straus, Daniel B
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SA3PR03MB7465F3C481E29D95F3B29D3BD1112@SA3PR03MB7465.namprd03.prod.outlook.com">
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<p class="MsoNormal">I am having a problem where only some of
the xcrysden functionality works in w2web.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Execution<span
style="font-family:Wingdings">à</span>view structure does
not work. The following message is printed:<o:p></o:p></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.5in">
<b><span style="font-size:13.5pt;mso-ligatures:none">View
structure with XCrysDen<o:p></o:p></span></b></p>
<p class="MsoNormal" style="margin-left:.5in"><span
style="mso-ligatures:none">Requires X-Windows system ...<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none">However,
if I go to Tasks</span><span
style="font-family:Wingdings;mso-ligatures:none">à</span><span
style="mso-ligatures:none">El. Dens. and click either the
Calculate density with XCrysDen or View density with
XCrysDen, xcrysden opens and works fine.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none">The
XCRYSDEN_TOPDIR environment variable is set correctly.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none">Any
suggestions?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none">Thank you!<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal"> <span style="mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal">Daniel Straus<o:p></o:p></p>
<p class="MsoNormal">Assistant Professor<o:p></o:p></p>
<p class="MsoNormal">Department of Chemistry<o:p></o:p></p>
<p class="MsoNormal">Tulane University<o:p></o:p></p>
<p class="MsoNormal">5088 Percival Stern Hall<o:p></o:p></p>
<p class="MsoNormal">6400 Freret Street<o:p></o:p></p>
<p class="MsoNormal">New Orleans, LA 70118<o:p></o:p></p>
<p class="MsoNormal">(504) 862-3585<o:p></o:p></p>
<p class="MsoNormal"><a href="http://straus.tulane.edu/"
moz-do-not-send="true"><span style="color:#0563C1">http://straus.tulane.edu/</span></a></p>
</div>
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