On Oct 17 2004, Miguel wrote:
> I have done that. But it's not Cambridge that has the problem (CCSD), > it's the inorganic chemistry structure database (ICSD) out of > Karlsruhe. I pointed them to > http://journals.iucr.org/iucr-top/cif/spec/nonvalues.html
>
> Probably something we should look at carefully ourselves.
Based upon reading this spec it looks to me that missing atom coordinates should be '?' (unknown) instead of '.' (inapplicable)
I agree. However the semantics of these values is still slightly unclear to me.
I will take a look at the CifReader and make it ignore atoms which have either '?' or '.' in as an atom coordinate.
That looks a good idea. I am not sure how common it is... but if the ICSD uses it it's probably worth considering
P.
Miguel
------------------------------------------------------- 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
------------------------------------------------------- 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
