Restraints CIF dictionary version 1.0 released

[David Brown]

Dear Richard,

As one of the authors of the dictionary I can give you the simple 
answer: NO, there is no special reason, it is only an oversight on my part.

Perhaps Brian could make the correction (which is strictly of a 
technical nature) and bring the new dictionary into line with past practice.

Thank you for pointing out the problem.

David Brown




Richard Gildea wrote:

> Dear All,
>
> Whilst adding support for the new restraints CIF dictionary in the 
> cctbx, I came across the following peculiarity:
>
> The value of _list_reference for the 
> 'data_restr_U_similar_weight_param' block of the dictionary is given as:
>
>     loop_ _list_reference      '_restr_U_similar_atom_site_label_1'
>                                        
>  '_restr_U_similar_atom_site_label_2'
>
> Is there a reason that this is not instead:
>
>     _list_reference      '_restr_U_similar_atom_site_label_'
>
> which would be consistent with every other use of the _list_reference 
> item in both cif_core_restraints.dic and cif_core.dic (to my knowledge)? 
>
> Thanks,
>
> Richard
>
> On 8 March 2011 16:58, Brian McMahon <bm at iucr.org 
> <mailto:bm at iucr.org>> wrote:
>
>     Version 1.0 of the restraints CIF dictionary, created by David
>     Brown and
>     Ilia Guzei as an extension to the core CIF dictionary, has been posted
>     on the IUCr web site in ASCII, html and PDF formatted versions at
>         http://www.iucr.org/resources/cif/dictionaries/cif_core_restraints
>     The dictionary file is available directly by anonymous ftp as
>         ftp://ftp.iucr.org/pub/cif_core_restraints.dic
>
>     The items in this dictionary are designed for reporting the restraints
>     and constraints applied during the final refinement of a
>     structure. They
>     are, however, not intended, nor are they suitable, for use as
>     instructions
>     to a refinement program.
>
>
>     Brian McMahon
>     Coordinating Secretary, COMCIFS
>     _________________________________________________________________________
>     Brian McMahon                                       tel: +44 1244
>     342878
>     Research and Development Officer                    fax: +44 1244
>     314888
>     International Union of Crystallography            e-mail:
>      bm at iucr.org <mailto:bm at iucr.org>
>     5 Abbey Square, Chester CH1 2HU, England
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>
>
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