Bugs item #1032542, was opened at 2004-09-22 13:20 Message generated for change (Comment added) made by migueljmol You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1032542&group_id=23629
Category: File Input/Output Group: None Status: Open Resolution: None Priority: 5 Submitted By: Bob Hanson (hansonr) Assigned to: Miguel (migueljmol) Summary: cif file read error Initial Comment: We need a quick cif fix. ICSD has fixed their CIF problem; now Jmol needs to adapt a bit to handle an odd situation. CIF files exist that have no coordinate value for some atoms, even though they are listed in loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy specifically, it is possible to have undetermined-position atoms here. Recommend Jmol simply skip these as though they were comments. They are being listed as: H1 H1+ 4 e - - - 0. 8. (formerly there were no hyphens there, so the whitespace parsing of course threw the reader off) Attached is a new file Jmol needs to be able to read. Bob Hanson ---------------------------------------------------------------------- >Comment By: Miguel (migueljmol) Date: 2004-09-29 19:52 Message: Logged In: YES user_id=1050060 Good grief :-( I suppose that ignoring these lines won�t be difficult ... ... but I wonder whether or note these files are valid .cif files ? :-/ ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1032542&group_id=23629 ------------------------------------------------------- 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
