Restraints CIF dictionary version 1.0 released

Brian McMahon bm at iucr.org
Wed Mar 9 15:32:03 GMT 2011


Thanks Richard, David

I have uploaded a new version of the dictionary and documentation with this
change. Since the modification is purely a technical one, I have not
incremented the release version number, but I have changed the
_dictionary_update record to 2011-03-09 in case there is any confusion
over which "micro"-version people have. I hope this is OK.

Cheers
Brian

On Wed, Mar 09, 2011 at 09:55:41AM -0500, David Brown wrote:
> 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
> >    _______________________________________________
> >    cif-developers mailing list
> >    cif-developers at iucr.org <mailto:cif-developers at iucr.org>
> >    http://scripts.iucr.org/mailman/listinfo/cif-developers
> >
> >
> >
> >------------------------------------------------------------------------
> >
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> >
> 




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