[cctbxbb] Determining crystal space group using C++ libraries

Ralf Grosse-Kunstleve rwgrosse-kunstleve at lbl.gov
Fri Dec 30 01:04:59 PST 2011

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.


On Thu, Dec 29, 2011 at 7:55 AM, Martin Uhrin <martin.uhrin.10 at ucl.ac.uk>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
> martin.uhrin.10 at ucl.ac.uk
> Gower St, London, WC1E 6BT, U.K.         http://www.cmmp.ucl.ac.uk
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