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Re: Restraints CIF dictionary version 1.0 released

Title:
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> 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
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International Union of Crystallography            e-mail:  bm@iucr.org
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org:McMaster University;Brockhouse Institute for Materials Research
adr:;;King St. W;Hamilton;Ontario;L8S 4M1;Canada
email;internet:idbrown@mcmaster.ca
title:Professor Emeritus
tel;work:+905 525 9140 x 24710
tel;fax:+905 521 2773
version:2.1
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