Hi Martin, 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. Ralf On Thu, Dec 29, 2011 at 7:55 AM, Martin Uhrin wrote:

Dear Cctbx community,

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?

Many thanks, -Martin

-- Martin Uhrin Tel: +44 207 679 3466 Department of Physics & Astronomy Fax:+44 207 679 0595 University College London [email protected] Gower St, London, WC1E 6BT, U.K. http://www.cmmp.ucl.ac.uk

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