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 <[email protected]

> ><mailto:[email protected]>> 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:

> > � � [email protected] <mailto:[email protected]>

> > � �5 Abbey Square, Chester CH1 2HU, England
> > � �_______________________________________________
> > � �cif-developers mailing list

> > � �[email protected] <mailto:[email protected]>

> > � �http://scripts.iucr.org/mailman/listinfo/cif-developers
> >
> >
> >
> >------------------------------------------------------------------------
> >
> >_______________________________________________
> >cif-developers mailing list
> >[email protected]
> >http://scripts.iucr.org/mailman/listinfo/cif-developers
> >
>


_______________________________________________
cif-developers mailing list
[email protected]
http://scripts.iucr.org/mailman/listinfo/cif-developers