At 10:01 29/07/2007, Jean Bréfort wrote: >Hi, I am currently playing with CIF files in >Gnome Crystal, and I need some support for space >groups. My idea is that we might add a >description of all the space groups in BODR, and >appropriate code to use them in OpenBabel (and >may be CDK). The file might be an xml file with >content such as: <group id="1" HM="P 1" Hall="P >1"> <transform>x,y,z</transform> </group> ><group id="2" HM="P -1" Hall="-P >1"> <transform>x,y,z</transform> ><transform>-x,-y,-z</transform> </group> ... Any >comment(s)? We might have an analogous file for >point groups too. Best regards, Jean Bréfort >------------------------------------------------------------------------- >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
please see answer on the cml-discuss mailing list. Our (Open) CIF2CML can manage all of this and is what we use in http://wwmm.ch.cam.ac.uk/crystaleye. P. 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
