Hi Martin,<div><br></div><div>We have cctbx/symmetry_search.py, implemented by Luc Bourhis. The corresponding tests are in cctbx/symmetry_search/tests; these could be useful as a starting point for you. The search is is based on evaluating correlations between maps after applying symmetry (implemented in reciprocal space). As far as I know we don't have a module for imposing the possible symmetry on the atomic coordinates.</div>
<div><br>Ralf</div><div><br><div class="gmail_quote">On Thu, Dec 29, 2011 at 7:55 AM, Martin Uhrin <span dir="ltr"><<a href="mailto:martin.uhrin.10@ucl.ac.uk">martin.uhrin.10@ucl.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Cctbx�community,<div><br></div><div>I'm trying to determine the space group for my crystal structures using the C++ libraries. �I haven't found a way to determine the full space group (i.e. lattice + atomic sites), does anyone have any experience of doing this with cctbx?</div>
<div><br></div><div>Many thanks,</div><div>-Martin<span class="HOEnZb"><font color="#888888"><br clear="all"><div><br></div>-- <br><span style="border-collapse:collapse;color:rgb(136,136,136);font-family:arial,sans-serif;font-size:13px">Martin Uhrin � � � � � � � � � � � � � � � � � � � � � � � � �Tel: <a href="tel:%2B44%20207%20679%203466" value="+442076793466" target="_blank">+44 207 679 3466</a><br>
Department of Physics & Astronomy� � � � � � �� Fax:<a href="tel:%2B44%20207%20679%200595" value="+442076790595" target="_blank">+44 207 679 0595</a><br>University College London � � � � � � � � � � � ��<a href="mailto:martin.uhrin.10@ucl.ac.uk" style="color:rgb(0,0,204)" target="_blank">martin.uhrin.10@ucl.ac.uk</a><br>
Gower St, London, WC1E 6BT, U.K.� � � ���<a href="http://www.cmmp.ucl.ac.uk/" style="color:rgb(0,0,204)" target="_blank">http://www.cmmp.ucl.ac.uk</a></span><br>
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