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[Jmol-developers] [ jmol-Bugs-2108857 ] Incorrect symmetry ops for Space Group P 63 m c
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From: SourceForge.net <no...@so...> - 2008-09-13 16:18:16
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Bugs item #2108857, was opened at 2008-09-13 06:36 Message generated for change (Comment added) made by hansonr You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=2108857&group_id=23629 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Algorithms Group: None >Status: Closed >Resolution: Fixed Priority: 5 Private: No Submitted By: dan (danwilson4) >Assigned to: Bob Hanson (hansonr) Summary: Incorrect symmetry ops for Space Group P 63 m c Initial Comment: The symmetry operations Jmol uses for space group 'P 63 m c' are incorrect. It seems that the rotation matrices are correct, but the translation components are wrong. Compare Jmol's operations with those from the Bilbao Crystallography Server: http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-getgen?list=show&what=gp&gnum=186 I've attached a CML file which illustrates this issue. ---------------------------------------------------------------------- >Comment By: Bob Hanson (hansonr) Date: 2008-09-13 11:18 Message: Thanks very much for that. It was exactly what I needed. This is fixed for Jmol 11.6.RC15 Jmol was picking a nonstandard setting for several space groups, where there were both present in the table I got from Syd Hall. The bug affects ONLY CML files -- NOT CIF files, where the Jones-Faithful entries are read explicitly. CIF file reading was fine. Hermann-Mauguin symbols and ITC for nonstandard settings are now indicated using appended *. This ensures that a space group name look-up (as used in the CML reader, because we don't read transformation matrices directly) finds the standard setting. Bob ---------------------------------------------------------------------- Comment By: dan (danwilson4) Date: 2008-09-13 06:37 Message: File Added: jmol_p63mc.png ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=2108857&group_id=23629 |