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Re: _atom_site_aniso_label is broken

• Subject: Re: _atom_site_aniso_label is broken
• From: Brian McMahon <bm@xxxxxxxx>
• Date: Mon, 27 Jun 2005 10:04:03 +0100
• In-Reply-To: <1118992457.18478.123.camel@anbf10>
• References: <1118992457.18478.123.camel@anbf10>

James et al.

On Fri, Jun 17, 2005 at 04:14:16PM +0900, James Hester wrote:
> In a nutshell:
> 
> Both _atom_site_label and _atom_site_aniso_label have the following
> lines in their dictionary definitions:
> 
> ...
> _category atom_site
> _list_mandatory  yes
> ...
> 
> meaning that they must be included in any list containing items from the
> atom_site category.

To resolve this error of logic, we shall drop "_list_mandatory yes" from
the definition of _atom_site_aniso_label that goes out with Volume G (I
expect to release all the Volume-G compatible dictionaries within the next
couple of weeks).

Volume G also contains some discussion of the ATOM_SITE list problem which
make it clear what the intention is (in just the way elaborated in the
discussions on this list last week).

It is too late in the day to make last-minute changes to DDL1.4 definitions
for release with this Volume - without careful thought and testing there is
too high a risk of introducing bad side-effects from what appear to be
sensible modifications. It seems to me that James certainly has the flavour
of the type of thinking that is needed to interpret the existing
definitions, and better documentation ought to make the suggested
procedures explicit, but I think that can only be done when *and if*
there are functioning reference implementations for full DDL1.4-based
validators.

Florence will provide a great opportunity for the CIF community to consider
to what extent (if any) DDL1.4 should still be considered "supported",
and I'm very glad that you will be there, James.

Best wishes
Brian
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