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Re: New version (2.3) of core CIF dictionary available

Dear Louis

You make a very good point, and I am at fault for not ensuring that we are
ready to handle the new data names at the IUCr. I shall try to have
checkcif and printcif capable of handling them properly within a few days.

In general it's easier to add new data names to CIF writers than to handle
them properly in CIF readers. This list would be a useful forum for
developers of CIF readers to announce when they have upgraded their
software to be capable of reading new data names; developers of CIF writers
could gauge when to release their new versions once such postings had
reached a critical mass (or when a particular target application had declared).

Of course, to honour CIF's archival aspirations, readers should also be able
to handle the older data names. I agree that it is a nuisance to have
established data names deprecated, especially when they cover such important
information as the space-group symmetry, and we try to keep such changes to
a minimum. The modifications of the symmetry terms in particular are in
anticipation of a much more extended and rigorous description of
crystallographic symmetry in future developments. It does not seem to me
essential to implement the new data names in breathless haste - though,
ideally, we should see the new names come in over a period of a few months
for popular software that is undergoing regular maintenance.

(I see that in the time I have taken to write this, Ton Spek has posted
notification to the coredmg list that PLATON is now capable of handling both
old and new names - Thanks, Ton.)

Best wishes
Brian

On Thu, Oct 16, 2003 at 12:39:15PM +0100, Louis Farrugia wrote:
> Dear Brian
> 
> At 14:41 04/10/2003 +0100, you wrote:
>> The core CIF dictionary (coreCIF) version 2.3 has been posted.
>> 
>> Among the significant changes are the following:
>> 
>> Two new categories, SPACE_GROUP and SPACE_GROUP_SYMOP have
>> been introduced ...
> 
> I have started to implement these changes in WinGX. However I find that 
> CIF's
> using these new data  names are rejected by the IUCr Checkcif service as 
> invalid because
> symmetry information is missing. It would be helpful if the IUCr wishes the 
> community
> to switch to these new names for their own checking software to recognise 
> them !
> 
> At present I am unsure whether to distribute a version of WinGX using these 
> new names
> because many programs may be unable to read the new format CIF's. For 
> instance the CCDC's
> excellent programs Mercury and Encifer are unable to recognise these new 
> names.
> 
> Best wishes Louis
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