Peter,
As a response to our previous issues with their .cif files, the ISCD is now apparently generating .cif files with hyphens instead of coordinates:
I can't answer for the ICSD as I am not a subscriber. However a CIF requires that the loop_ is rectangular. The '-' is very messy - the normal character for undefined is '.' (without the '').
I spent Monday at The international Union of Crystallography and have good vibes about the quality of the CIFs they output. We can convert them to CML and then display them with Jmol. I would regard anything from the IUCR site as legal CIF.
H1 H1+ 4 e - - - 0. 8.
(formerly there were no hyphens there, so the whitespace parsing of course threw the reader off)
It would certainly have been broken then.
Q: Is this a 'legal' CIF file?
if those are minus (not underscore) then it's legal but meaningless IMO
Q: If so, any suggestions for what Jmol should do ... other than ignore those atoms?
I would regard this as a broken format and ignore the whole file. But I speak from the point of view of an implementer who hates fuzziness. If there is a spec, perhaps it can be coded. If there isn't we are back to "output something that looks more or less right and let the program writer do the worrying".
P.
Miguel
Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069
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