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Re: Restraints CIF dictionary version 1.0 released
- Subject: Re: Restraints CIF dictionary version 1.0 released
- From: Richard Gildea <rgildea@xxxxxxxxx>
- Date: Thu, 10 Mar 2011 14:14:43 +0000
- In-Reply-To: <20110309153203.GA26858@emerald.iucr.org>
- References: <20110308165830.GB5547@emerald.iucr.org><AANLkTikFDuLfirAcsPRvBD7JgGC4qLghTmxTEjMRhQ9-@mail.gmail.com><4D7794ED.1050609@mcmaster.ca><20110309153203.GA26858@emerald.iucr.org>
Thanks for the quick responses!
Richard
On 9 March 2011 15:32, Brian McMahon <bm@iucr.org> wrote:
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:> > bm@iucr.org <mailto:bm@iucr.org>
> >
> > 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:
> > 5 Abbey Square, Chester CH1 2HU, England> > cif-developers@iucr.org <mailto:cif-developers@iucr.org>
> > _______________________________________________
> > cif-developers mailing list
> > http://scripts.iucr.org/mailman/listinfo/cif-developers
> >
> >
> >
> >------------------------------------------------------------------------
> >
> >_______________________________________________
> >cif-developers mailing list
> >cif-developers@iucr.org
> >http://scripts.iucr.org/mailman/listinfo/cif-developers
> >
>
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- Restraints CIF dictionary version 1.0 released (Brian McMahon)
- Re: Restraints CIF dictionary version 1.0 released (Richard Gildea)
- Re: Restraints CIF dictionary version 1.0 released (David Brown)
- Re: Restraints CIF dictionary version 1.0 released (Brian McMahon)
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