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Re: Draft Annual report of COMCIFS for 2004

I would suggest a reworking of the paragraph:

"One of COMCIFS goals is to discourage the formation of CIF dialects.
It is therefore something of an embarrassment that CIF uses two
different and incompatible Dictionary Definition Languages (DDL),
DDL1 being used for the small-cell coreCIF dictionary and DDL2 being
used for the large-cell mmCIF dictionary.  Software developed for
manipulating mmCIFs cannot read those written with the coreCIF
dictionary and vice versa.  Since the interface between the small-
and large-cell structures is becoming an increasingly important area
of study, COMCIFS needs to explore how these two standards can be
made to converge."

to read

"One of COMCIFS goals is to discourage the formation of CIF dialects.
Technical necessities have forced the development of two somewhat
divergent Dictionary Definition Languages (DDL),  DDL1 being used for
the small-cell coreCIF dictionary and DDL2 being used for the
large-cell mmCIF dictionary.  Some software developed for
manipulating mmCIFs cannot read those written with the coreCIF
dictionary and vice versa.  It is, however, feasible to create
software that works with both DDL1 and DDL2 (vis. CIFtbx and
the CBFlib-derived parser in RasMol).  Since the interface
between the small- and large-cell structures is becoming an
increasingly important area of study, COMCIFS needs to explore how
these two standards can be made to converge.  Work is under way by
Bernstein at Dowling College under contract to the IUCr to upgrade
the some of the software used by the IUCr in its publication
process to be compatible with the CIF 1.1 specification and with
both DDL1 and DDL2.  This software will be discussed at the Florence IUCr
Congress and will be made available as open-source software to encourage
other software developers to make their software able to deal with both
DDL1 and DDL2."





At 2:30 PM -0500 1/24/05, David Brown wrote:
>Dear Colleagues,
>
>Each year I have to submit an annual report to the Executive 
>Committee of the IUCr to whom we report.  I give below a draft of 
>this report for 2004.  Before preparing a final copy, I would like 
>to receive input from members of the COMCIFS discussion group about 
>items I have missed and items that I have misdescribed.  Please read 
>through this draft and let me have your comments in the next week, 
>as I have been asked to submit this report as soon as possible.
>
>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>Annual Report of COMCIFS to the IUCr Executive Committee for 2004
>
>                      2005-01-24  DRAFT ONLY
>COMCIFS is a committee appointed by the Executive Committee of the 
>IUCr.  It is charged with the supervision of the Union's 
>Crystallographic Information File (CIF) project.  The current 
>members of COMCIFS are:
>
>    David Brown (chair)
>    Helen Berman
>    Herbert Bernstein
>    Ralf Grosse-Kunstleve
>    Syd Hall
>    Gotzon Madariaga
>    Brian McMahon
>    John Westbrook
>
>Except for meetings held during the IUCr General Assemblies, it 
>conducts all its business by email.
>
>This year COMCIFS has put considerable energy into the publication 
>of International Tables for Crystallography Vol G, the volume that 
>will contain a comprehensive account of the CIF project.  The 
>deadline for the receipt of copy was at the end of 2003.  Since then 
>the editors and the Chester Office have been working hard to ensure 
>uniformity of presentation, and the authors have been checking the 
>proofs in time for publication in 2005.  Checking the proofs has led 
>to the discovery of minor changes that are needed in some of the CIF 
>dictionaries.  A revised version of the image-CIF dictionary used 
>for recording two dimensional diffraction images is expected to be 
>approved during the coming year.
>
>The Chester office has also embarked on a revision of the CIF 
>template for reporting Rietveld refinements in Acta Cryst.  It has 
>also begun an ambitious project to put International Tables Vol. A 
>on the web, planning to add some interactive features that will 
>provide a testing ground for the symmetry-CIF dictionary and will 
>undoubtedly result in the need for a new and enlarged version.
>
>As mentioned in last year's report, after fifteen years the coreCIF 
>dictionary is in the process of a major revision.  A number of the 
>simpler changes were approved at the end of 2003 as version 2.3, but 
>during 2004 the Core Dictionary Maintenance Group has been 
>struggling with the challenge of encoding descriptions of molecules, 
>extended scattering density and twinning.  Exploring the different 
>ways in which the chemical and crystallographic descriptions of a 
>molecule can be linked has raised some fundamental questions about 
>the methods of linking information that can only be resolved when we 
>know the direction  in which CIF will develop in the future. 
>Information technology has seen major changes since the Union 
>adopted CIF in 1990 and COMCIFS now needs to plan carefully for the 
>rational development of CIF over the next decade.
>
>One of COMCIFS goals is to discourage the formation of CIF dialects. 
>It is therefore something of an embarrassment that CIF uses two 
>different and incompatible Dictionary Definition Languages (DDL), 
>DDL1 being used for the small-cell coreCIF dictionary and DDL2 being 
>used for the large-cell mmCIF dictionary.  Software developed for 
>manipulating mmCIFs cannot read those written with the coreCIF 
>dictionary and vice versa.  Since the interface between the small- 
>and large-cell structures is becoming an increasingly important area 
>of study, COMCIFS needs to explore how these two standards can be 
>made to converge.
>
>The lack of CIF software continues to be a concern, though each year 
>sees a few more applications added to the collection.  2004 has seen 
>the publication of two CIF browser-editors: enCIFer was released by 
>the Cambridge Crystallographic Data Centre and Brian Toby has 
>released his program CIFEDIT.  Both read in the version of the 
>dictionary that was used to create the CIF, putting the user just a 
>mouse-click away from all the dictionary information about any item 
>in the CIF.  This not only makes it easier to create CIFs, but the 
>browser-editor does not have to be modified every time a new version 
>of a dictionary appears.  Many of the frustrations of maintaining 
>software would disappear if other applications made use of the 
>machine-readability of CIF dictionaries.
>Respectfully submitted by I.David Brown, Chair of COMCIFS
>
>
>Attachment converted: Macintosh HD:idbrown 7.vcf (TEXT/ttxt) (000DD5FE)
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>comcifs@iucr.org
>http://scripts.iucr.org/mailman/listinfo/comcifs

-- 
=====================================================
  Herbert J. Bernstein, Professor of Computer Science
    Dowling College, Kramer Science Center, KSC 121
         Idle Hour Blvd, Oakdale, NY, 11769

                  +1-631-244-3035
                  yaya@dowling.edu
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