Re: [Jmol-developers] Re: ISCD cif file validity

[Dr P. Murray-R. <pm...@ca...>]

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
> 
> 
> 
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