Le samedi 11 août 2007 à 13:07 +0100, peter murray-rust a écrit : > 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.
I wrote a test program using code I'll add to OpenBabel, and already checked the consistency of the data (just that the list of transform is a group, not the Hall or HM names). There should be no error left. > 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). I know :-( Jean -- Jean Bréfort <[EMAIL PROTECTED]> ------------------------------------------------------------------------- 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
