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COMCIFS annual report 2002



Dear Colleagues,

	I copy below the annual report of COMCIFS for the year 2002 for
you information.

			David Brown

*****************************************************
Dr.I.David Brown,  Professor Emeritus
Brockhouse Institute for Materials Research,
McMaster University, Hamilton, Ontario, Canada
Tel: 1-(905)-525-9140 ext 24710
Fax: 1-(905)-521-2773
idbrown@mcmaster.ca
*****************************************************


Report to the Executive Committee of the IUCr  on COMCIFS
activities during 2002

Twelve years after being officially adopted by the Union, the CIF
standard is now in regular use by the major crystallographic
journals and structural databases, with the Union journals
setting the pace.  CIF is also increasingly working itself into
the fabric of crystallographic software.  It suffers however from
a lack of basic software in the form of editors and browsers that
can be used to prepare and validate CIFs, though these are
gradually becoming available.  Of more serious concern to COMCIFS
is the role CIF will play in the coming genomics revolution.  It
is a well established standard for the archiving of
macromolecular structures, and compatible file structures also
based on STAR have been adopted by a number of related
disciplines.  However, the information technology community is
developing and supporting a different, though similar, file
structure, XML, whose design makes it more flexible than CIF.
XML has more available software, though CIF has a more fully
developed and integrated suite of dictionaries and is better
adapted to a mature discipline such as crystallography where
XML's flexibility can be something of a liability.  CIF and XML
will therefore coexist for the foreseeable future and COMCIFS is
working to ensure that the interface between them is as
transparent as possible so that crystallographers will be able to
exploit the advantages of both systems.

CIF software is, however, slowly being developed, and in response
to requests from the people doing this work, COMCIFS has prepared
and approved a detailed definition of the CIF standard, designed
to remove ambiguities from the CIF syntax.  Copies of this
specification can be found on the COMCIFS page of the IUCr web
site.

COMCIFS organized both open and closed meetings at the IUCr
Congress held in Geneva in August.  Those attending the open
meeting heard about the 'methods' extensions that we hope
eventually to incorporated into the CIF dictionary language, as
well as several assessments of the technical problems of
interfacing CIF and XML.  The closed COMCIFS meeting established
two committees, one to make recommendations for defining metadata
within CIF and interfacing CIF with XML, and the other to look at
ways in which COMCIFS might obtain the full-time services of a
person to encourage and coordinate the development of CIF
software.

Publicity remains an important part of COMCIFS' activities.  In
the rapidly changing field of information technology, which
impacts the work of all crystallographers, one of COMCIFS roles
is to assist the users in adapting to the technology as it now
exists, while at the same time preparing them for the changes
that still lie ahead.  The CIF page on the IUCr web site and a
regular column in the IUCr newsletter provide both specific and
general information about CIF and the activities of COMCIFS and
its committees.

As this year marks the beginning of a new triennium, the
membership of COMCIFS was reviewed and the following members were
appointed by the Executive Committee to serve as voting members
for the next three years:

     David Brown (chair)
     Brian McMahon (secretary)
     Helen Berman
     Herbert Bernstein
     Ralf Grosse-Kunstleve
     Syd Hall
     Gotzon Madariaga
     John Westbrook

In addition to the voting members, there are many others who have
joined the COMCIFS discussion list but do not vote on matters
brought before COMCIFS for approval.

Following the approval of the Modulated Structures and Symmetry
CIF Dictionaries in 2001, COMCIFS approved the following
Dictionary Maintenance Groups:

Modulated Structures
     Gotzon Madariaga (chair)
     Gervais Chapuis
     Vaclav Petricek
     Mitsuko Onada
     Javier Zuniga

Symmetry
     David Brown (chair)
     Mois Aroyo
     Ralf Grosse-Kunstleve
     Vojtech Kopsky
     Danny Litvin
     Gotzon Madariaga

A decade of experience in the submission of papers to Acta
Crystallographica, and the extension of CIF use to other areas,
has shown that the time has arrived for a major review of the
Core CIF Dictionary.   This review is already under way and will
result in the incorporation of many new requested items into the
dictionary, and the tightening of some existing definitions.  The
latter are needed to make the dictionary conform to current
practice which has undergone a number of significant changes
since the first version of the Core Dictionary was approved.

The Magnetic, Electron Density (RHO) and Small Angle Scattering
CIF Dictionaries are still in development and COMCIFS is awaiting
their formal submission for approval.

Submitted by I. David Brown, Chair.





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