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Hi Graeme,<div><br></div><div>I am not sure where you got stuck, but this will work for you:</div><div><br></div><div>##############################</div><div><div><div>from cctbx import xray</div><div>f = xray.structure.from_shelx(filename="e:/graeme.ins")</div><div>out = open("e:/gareme.pdb", "w+")</div><div>print >> out, f.change_hand().as_pdb_file(fractional_coordinates=True)</div><div>out.close()</div></div><div>#####################################</div><div><br></div><div>Cheers,</div><div><br></div><div>Oleg</div><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">From: Graeme.Winter@diamond.ac.uk<br>To: cctbxbb@phenix-online.org<br>Date: Wed, 30 May 2012 10:18:29 +0000<br>Subject: [cctbxbb] Invert hand of shelxd res file from cctbx<br><br>
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<p class="ecxMsoNormal">Hi Folks,</p>
<p class="ecxMsoNormal"> </p>
<p class="ecxMsoNormal">This should be easy but I can�t find anything!</p>
<p class="ecxMsoNormal"> </p>
<p class="ecxMsoNormal">I have a .res file:</p>
<p class="ecxMsoNormal"> </p>
<p class="ecxMsoNormal">[gw56@ws050 fast_ep]$ cat sad_fa.res</p>
<p class="ecxMsoNormal">REM Best SHELXD solution: CC 41.11 CC(weak) 23.51 CFOM 64.62</p>
<p class="ecxMsoNormal">REM</p>
<p class="ecxMsoNormal">TITL sad_fa.ins SAD in P422</p>
<p class="ecxMsoNormal">CELL 0.98000 78.17 78.17 37.87 90.00 90.00 90.00</p>
<p class="ecxMsoNormal">LATT -1</p>
<p class="ecxMsoNormal">SYMM -Y+1/2,X+1/2,Z+1/4</p>
<p class="ecxMsoNormal">SYMM -X,-Y,Z+1/2</p>
<p class="ecxMsoNormal">SYMM Y+1/2,-X+1/2,Z+3/4</p>
<p class="ecxMsoNormal">SYMM X+1/2,-Y+1/2,-Z+3/4</p>
<p class="ecxMsoNormal">SYMM Y,X,-Z</p>
<p class="ecxMsoNormal">SYMM -X+1/2,Y+1/2,-Z+1/4</p>
<p class="ecxMsoNormal">SYMM -Y,-X,-Z+1/2</p>
<p class="ecxMsoNormal">SFAC SE</p>
<p class="ecxMsoNormal">UNIT 256</p>
<p class="ecxMsoNormal">SE01 1 0.600227 0.892868 0.042187 1.0000 0.2</p>
<p class="ecxMsoNormal">SE02 1 0.627518 0.852661 0.427392 0.8667 0.2</p>
<p class="ecxMsoNormal">SE03 1 0.867409 0.911667 0.394418 0.8420 0.2</p>
<p class="ecxMsoNormal">SE04 1 0.489761 0.805634 0.391009 0.7279 0.2</p>
<p class="ecxMsoNormal">SE05 1 0.642792 0.649048 0.369694 0.7172 0.2</p>
<p class="ecxMsoNormal">SE06 1 0.678879 0.535027 0.477918 0.4571 0.2</p>
<p class="ecxMsoNormal">SE07 1 0.609207 0.572754 0.421746 0.4212 0.2</p>
<p class="ecxMsoNormal">SE08 1 0.584526 0.536499 0.322047 0.4154 0.2</p>
<p class="ecxMsoNormal">SE09 1 0.843063 0.846794 0.480296 0.3831 0.2</p>
<p class="ecxMsoNormal">SE10 1 0.622429 0.743332 0.157899 0.3604 0.2</p>
<p class="ecxMsoNormal">SE11 1 0.626114 0.528595 0.644789 0.3590 0.2</p>
<p class="ecxMsoNormal">HKLF 3</p>
<p class="ecxMsoNormal">END</p>
<p class="ecxMsoNormal"> </p>
<p class="ecxMsoNormal">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?</p>
<p class="ecxMsoNormal"> </p>
<p class="ecxMsoNormal">Thanks,</p>
<p class="ecxMsoNormal"> </p>
<p class="ecxMsoNormal">Graeme</p>
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