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
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
_______________________________________________ cctbxbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/cctbxbb