-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On Friday 15 October 2004 15:06, [EMAIL PROTECTED] wrote: > I am in Chicago and don't have full access to my data, but I'd > like to contribute to this discussion. > > CIF Symmetry: The key here should be > > loop_ > _symmetry_equiv_pos_site_id > _symmetry_equiv_pos_as_xyz > 1 '-x, y, -z+1/2' > > etc. > ---- > > I'm guessing that any CIF file showing only fractional coordinates > must contain this record. Someone should look into that. I have > written code for another program that parses these and can share that. > > -translation: Yes, this is an issue. There is no need to "modularize" > the coordinates in [0,0,0:1,1,1]. Are we doing that?
No, not yet... reason: for some cases you do want to do this, but for molecular crystals you do not want to break up molecules, so you want to ' 'modularize' the center of mass of the molecules... > -disorder: One can see, for example, sometimes a CH3 showing up as a CH6. > It might be nice to show disorder visually. Yes, I liked to transparent atoms idea... > -missing atoms: (Peter didn't mention this.) We need to be able to ignore > atoms that are present in the file but have no coordinates listed. They > simply can't be put in as 0,0,0 just because parseFloat() returns 0. Indeed. Egon - -- [EMAIL PROTECTED] - --------------------------------------- CDK: http://cdk.sf.net/ JChemPaint: http://jchempaint.sf.net/ Jmol: http://www.jmol.org/ -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.7 (SunOS) iD8DBQFBb89Vd9R8I9Yza6YRAoOtAKCCPhQsikxOjE4JM7oA60+oIOonIACePsCD v6Y2k/yHnCSSWdJSRWuPg8M= =iG6L -----END PGP SIGNATURE----- ------------------------------------------------------- This SF.net email is sponsored by: IT Product Guide on ITManagersJournal Use IT products in your business? Tell us what you think of them. Give us Your Opinions, Get Free ThinkGeek Gift Certificates! Click to find out more http://productguide.itmanagersjournal.com/guidepromo.tmpl _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
