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<p class="MsoNormal">Hi Gavin,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am using ver 23.2.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Modifying viewxcrys.pl in the way you suggested fixed the problem.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks for the help.<o:p></o:p></p>
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<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/"><span style="color:#0563C1">http://straus.tulane.edu/</span></a><o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span style="mso-ligatures:none">From:</span></b><span style="mso-ligatures:none"> Gavin Abo <gabo13279@gmail.com>
<br>
<b>Sent:</b> Tuesday, April 23, 2024 10:34 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] w2web xcrysden problem<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p>What WIEN2k version are you using?<span style="mso-ligatures:none"><o:p></o:p></span></p>
<p>Could you provide what XCRYSDEN_TOPDIR is?<o:p></o:p></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.<o:p></o:p></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:<o:p></o:p></p>
<p>${XCRYSDENDIR}xcrysden --wien_struct $DIR<o:p></o:p></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:<o:p></o:p></p>
<p>xcrysden --wien_density $DIR<o:p></o:p></p>
<p>xcrysden --wien_renderdensity $DIR<o:p></o:p></p>
<p>Since the above two calls work fine on your computer system, you could maybe find "${XCRYSDENDIR}xcrysden --wien_struct $DIR" in viewxcrys.pl and try removing the ${XCRYSDENDIR} to make the XCrysDen command similar:<o:p></o:p></p>
<p>xcrysden --wien_struct $DIR"<o:p></o:p></p>
<p>[1] <a href="https://en.wikipedia.org/wiki/Regular_expression">https://en.wikipedia.org/wiki/Regular_expression</a><o:p></o:p></p>
<p class="MsoNormal">Kind Regards,<br>
Gavin<br>
WIEN2k user<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On 4/23/2024 9:35 AM, Straus, Daniel B wrote:<o:p></o:p></p>
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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</span></b><o:p></o:p></p>
<p class="MsoNormal" style="margin-left:.5in"><span style="mso-ligatures:none">Requires X-Windows system ...</span><o:p></o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none"> </span><o:p></o:p></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.</span><o:p></o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none">The XCRYSDEN_TOPDIR environment variable is set correctly.</span><o:p></o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none">Any suggestions?</span><o:p></o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none">Thank you!</span><o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></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/"><span style="color:#0563C1">http://straus.tulane.edu/</span></a><o:p></o:p></p>
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