<html><head></head><body bgcolor="#FFFFFF"><div><br><br>Sent from my iPhone</div><div><br>On May 30, 2012, at 5:37 AM, <<a href="mailto:Graeme.Winter@diamond.ac.uk">Graeme.Winter@diamond.ac.uk</a>> wrote:<br><br></div><div></div><blockquote type="cite"><div>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Thank you to Oleg and Luc for sending the solutions, they were as simple as I thought they should be :o)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Cheerio,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Graeme<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";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"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> <a href="mailto:cctbxbb-bounces@phenix-online.org">cctbxbb-bounces@phenix-online.org</a> [mailto:cctbxbb-bounces@phenix-online.org]
<b>On Behalf Of </b>Luc Bourhis<br>
<b>Sent:</b> 30 May 2012 13:07<br>
<b>To:</b> cctbx mailing list<br>
<b>Subject:</b> Re: [cctbxbb] Invert hand of shelxd res file from cctbx<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hi Graeme,<o:p></o:p></p>
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<br>
<o:p></o:p></p>
<p class="MsoNormal"><span class="apple-style-span"><span style="font-size:11.5pt;font-family:"Calibri","sans-serif"">This should be easy but I can’t find anything!</span></span><span class="apple-style-span"><span style="font-size:13.5pt;font-family:"Lucida Sans","sans-serif""><o:p></o:p></span></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif""> </span><span style="font-size:11.0pt;font-family:"Calibri","sans-serif""><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">I have a .res file:<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">[...]<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif""> <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif"">which I would like to read, invert the hand of and write as a pdb file. I got stuck trying to work through the example / test code. Can someone point me in the right direction?<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">from cctbx import xray<o:p></o:p></p>
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<p class="MsoNormal">from cStringIO import StringIO<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">res= """<o:p></o:p></p>
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<p class="MsoNormal">REM Best SHELXD solution: CC 41.11 CC(weak) 23.51 CFOM 64.62<o:p></o:p></p>
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<p class="MsoNormal">REM<o:p></o:p></p>
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<p class="MsoNormal">TITL sad_fa.ins SAD in P422<o:p></o:p></p>
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<p class="MsoNormal">CELL 0.98000 78.17 78.17 37.87 90.00 90.00 90.00<o:p></o:p></p>
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<p class="MsoNormal">LATT -1<o:p></o:p></p>
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<p class="MsoNormal">SYMM -Y+1/2,X+1/2,Z+1/4<o:p></o:p></p>
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<p class="MsoNormal">SYMM -X,-Y,Z+1/2<o:p></o:p></p>
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<p class="MsoNormal">SYMM Y+1/2,-X+1/2,Z+3/4<o:p></o:p></p>
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<p class="MsoNormal">SYMM X+1/2,-Y+1/2,-Z+3/4<o:p></o:p></p>
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<p class="MsoNormal">SYMM Y,X,-Z<o:p></o:p></p>
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<p class="MsoNormal">SYMM -X+1/2,Y+1/2,-Z+1/4<o:p></o:p></p>
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<p class="MsoNormal">SYMM -Y,-X,-Z+1/2<o:p></o:p></p>
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<p class="MsoNormal">SFAC SE<o:p></o:p></p>
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<p class="MsoNormal">UNIT 256<o:p></o:p></p>
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<p class="MsoNormal">SE01 1 0.600227 0.892868 0.042187 1.0000 0.2<o:p></o:p></p>
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<p class="MsoNormal">SE02 1 0.627518 0.852661 0.427392 0.8667 0.2<o:p></o:p></p>
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<div>
<p class="MsoNormal">SE03 1 0.867409 0.911667 0.394418 0.8420 0.2<o:p></o:p></p>
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<div>
<p class="MsoNormal">SE04 1 0.489761 0.805634 0.391009 0.7279 0.2<o:p></o:p></p>
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<div>
<p class="MsoNormal">SE05 1 0.642792 0.649048 0.369694 0.7172 0.2<o:p></o:p></p>
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<div>
<p class="MsoNormal">SE06 1 0.678879 0.535027 0.477918 0.4571 0.2<o:p></o:p></p>
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<div>
<p class="MsoNormal">SE07 1 0.609207 0.572754 0.421746 0.4212 0.2<o:p></o:p></p>
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<p class="MsoNormal">SE08 1 0.584526 0.536499 0.322047 0.4154 0.2<o:p></o:p></p>
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<div>
<p class="MsoNormal">SE09 1 0.843063 0.846794 0.480296 0.3831 0.2<o:p></o:p></p>
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<div>
<p class="MsoNormal">SE10 1 0.622429 0.743332 0.157899 0.3604 0.2<o:p></o:p></p>
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<div>
<p class="MsoNormal">SE11 1 0.626114 0.528595 0.644789 0.3590 0.2<o:p></o:p></p>
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<p class="MsoNormal">HKLF 3<o:p></o:p></p>
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<p class="MsoNormal">END<o:p></o:p></p>
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<p class="MsoNormal">"""<o:p></o:p></p>
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<p class="MsoNormal">xs = xray.structure.from_shelx(file=StringIO(res)) # replace "file" by "filename" here to load from disk<o:p></o:p></p>
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<p class="MsoNormal">xs_other_hand = xs.change_hand()<o:p></o:p></p>
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<p class="MsoNormal">print xs.as_pdb_file()<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<br><p align="justify"> </p>
<p align="justify">-- </p>
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