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<p class="MsoNormal"><span style="color:#1F497D">Dear Colleagues<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">I may not have sent my previous message to the most appropriate email address. I now forward including the “phenix-online.org” one. Is there anyone out there who can point me in the right direction?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Best Regards<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Bob<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif";mso-fareast-language:EN-GB">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif";mso-fareast-language:EN-GB"> McMeeking,
Robert (STFC,DL,SC) <br>
<b>Sent:</b> 13 February 2016 12:18<br>
<b>To:</b> cctbx@cci.lbl.gov<br>
<b>Cc:</b> McMeeking, Robert (STFC,DL,SC)<br>
<b>Subject:</b> Problems with cctbx - Explore symmetry<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hello from the UK<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am currently experiencing problems with the Explore symmetry web service -
<a href="http://cci.lbl.gov/cctbx/explore_symmetry.html">http://cci.lbl.gov/cctbx/explore_symmetry.html</a>. When dealing with a particular Hall Symbol there is a cctbx runtime error (Malformed matrix symbol).<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The symbol in question is: -R 3 2"c<o:p></o:p></p>
<p class="MsoNormal">It represents a setting for Space Group R -3 c :H (167)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am practically certain this worked fine in the past. I suspect the problem may be related to parsing the double quote symbol. If I replace with a single quote it manages to run OK, but the output information is a non-standard setting
for Space Group 165.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">By way of background: <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I call the web service from my own CGI script and extract the symmetry operators that I need to display the crystal structure in question. The Hall symbol used is from the Crystallographic Open Database CIF (COD 2100992). I noticed the
problem very recently, but because I cache information it is not clear when the problem first appeared. I only need to go through this process when explicit symmetry operators are not present in the CIF in question. I have not, as yet, installed the cctbx
system on our server.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Inoticed the problem when using our CrystalWorks system to attempt to display entries from the Crystallography365 Project<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><a href="http://cds.dl.ac.uk/cgi-bin/rfm/crystalworks_365?Feb17">http://cds.dl.ac.uk/cgi-bin/rfm/crystalworks_365?Feb17</a><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best Regards<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Bob<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Dr R.F. McMeeking<o:p></o:p></p>
<p class="MsoNormal">Honorary Scientist<o:p></o:p></p>
<p class="MsoNormal">STFC Chemical Database Service at Daresbury<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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