Discussion List Archives

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: Restraints CIF dictionary version 1.0 released

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@iucr.org 
> ><mailto:bm@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@iucr.org <mailto:bm@iucr.org>
> >    5 Abbey Square, Chester CH1 2HU, England
> >    _______________________________________________
> >    cif-developers mailing list
> >    cif-developers@iucr.org <mailto:cif-developers@iucr.org>
> >    http://scripts.iucr.org/mailman/listinfo/cif-developers
> >
> >
> >
> >------------------------------------------------------------------------
> >
> >_______________________________________________
> >cif-developers mailing list
> >cif-developers@iucr.org
> >http://scripts.iucr.org/mailman/listinfo/cif-developers
> >
> 


_______________________________________________
cif-developers mailing list
cif-developers@iucr.org
http://scripts.iucr.org/mailman/listinfo/cif-developers

Reply to: [list | sender only]
International Union of Crystallography

Scientific Union Member of the International Science Council (admitted 1947). Member of CODATA, the ISC Committee on Data. Partner with UNESCO, the United Nations Educational, Scientific and Cultural Organization in the International Year of Crystallography 2014.

International Science Council Scientific Freedom Policy

The IUCr observes the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science.