[Jmol-developers] Re: ISCD cif file validity

[Miguel <mi...@jm...>]

> I have done that. But it's not Cambridge that has the problem (CCSD), i=
t's
> the
> inorganic chemistry structure database (ICSD) out of Karlsruhe. I point=
ed
> 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 will take a look at the CifReader and make it ignore atoms which have
either '?' or '.' in as an atom coordinate.


Miguel