At 10:30 11/08/2007, Carsten Niehaus wrote: >Am Samstag, 11. August 2007 11:08:03 schrieb Jean Bréfort: > > Hi, > > > > I have finished my work on space groups, and checked the result. I am > > sure that each group description is actually describes a group. There > > might be some typos in groups names, but this is quite improbable. > ><snip> > > > My work is available at http://jean.brefort.free.fr/space-groups.xml > > (300k) and I am proposing it for inclusion in BODR. > >I would love to see that dataset in BODR! I >checked some groups and everything >looks fine. Great work!
Thanks very much. This is very useful. We have some code in JUMBO that checks for group consistency and will hope to find some time to check this. Most modern CIFs contain full symmetry operators. But there are many cases - e.g. in the COD - where only a name is given. If this is a Hall group it should allow us to look it up from your table. But with the H-M descriptions there is sometimes irresolvable ambiguity (e.g. P21/a could have unique axis b or c. The cell dimensions can usually help, but not always). >Carsten > > >------------------------------------------------------------------------- >This SF.net email is sponsored by: Splunk Inc. >Still grepping through log files to find problems? Stop. >Now Search log events and configuration files using AJAX and a browser. >Download your FREE copy of Splunk now >> http://get.splunk.com/ >_______________________________________________ >Blueobelisk-discuss mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss Peter Murray-Rust Unilever Centre for Molecular Sciences Informatics University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK +44-1223-763069 ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
