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COMCIFS draft report 2021

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
  • Subject: COMCIFS draft report 2021
  • From: James H <jamesrhester@gmail.com>
  • Date: Wed, 6 Apr 2022 12:46:56 +1000

Please see below a draft of the report to the IUCr Executive for 2021.
If you see any omissions or can think of some improvements please let
me know by the end of the week.


COMCIFS report 2021

COMCIFS is responsible for maintaining and developing the suite of
standards known as the Crystallographic Information Framework (CIF) on
behalf of the IUCr. These standards include a data format (CIF), a
multitude of discipline-specific dictionaries describing the contents
of data files, and the language in which these dictionaries are
written (DDLm). The Worldwide Protein Data Bank (wwPDB) is separately
responsible for a large and rapidly expanding collection of CIF
definitions that encompass concepts and techniques used in the
macromolecular community.

At the start of 2021 COMCIFS consisted of five voting members and a
broad collection of advisers and observers. The voting members were
James Hester (Chair), John Bollinger (Co-Secretary), Brian McMahon
(Co-Secretary), John Westbrook, and Herbert Bernstein.  A productive
COMCIFS business meeting was held online at the end of August
following the IUCr meeting. In addition to this meeting, ongoing
COMCIFS business was conducted as usual via the associated IUCr
mailing lists.

2021 saw the untimely death of long-time voting member John
Westbrook. John played a pivotal role in the development of COMCIFS
standards over more than two decades, particularly in relation to the
wwPDB, whose interests he also represented on COMCIFS. A replacement
to represent the macromolecular community is being sought.

Dictionary development

No new dictionaries were approved this year, and no new data names
were added to the core dictionary. A considerable amount of technical
development took place, centred around online Github dictionary
repositories. Enhancements included automated syntax and semantic
checking of dictionary updates. A surprising amount of effort was
needed to develop a "Dictionary Style Guide", specifying precisely how
plain-text dictionaries should be formatted: a standard layout makes
it simple to assess changes to dictionaries, and to use automated
tools for dictionary editing and updating.

The IUCr journals adopted imgCIF as part of a workflow for dealing
with raw data files. As part of this effort extensions to imgCIF were
designed for referencing external data, and, as imgCIF was originally
developed as an adjunct to the macromolecular mmCIF dictionary, a way
in which imgCIF data names could be combined with data names from the
core dictionary was checked and specified.

International Tables Volume G

COMCIFS members are closely involved with the preparation of the
second edition of International Tables Volume G ("Production and
exchange of crystallographic data"). This year saw several of the
new dictionary chapters move to the review stage, with only one
of the new dictionary chapters outstanding. Further information is
available in the report of the Commission for International Tables.

Interactions with other groups

COMCIFS is represented on the NeXus International Advisory Committee
(NIAC), which primarily develops the NeXus raw data standards for
large facilities. No developments relevant to CIF occurred this year.
Links were also maintained with the Open Databases Integration for
Materials Design (OPTIMADE) initiative, and with the Crystallography
domain of the European Materials and Modelling Ontology (EMMO)
consortium. As a result of these links J Hester gave a presentation
describing CIF at a related ontology workshop in October.

COMCIFS is also closely involved with the IUCr Committee on Data (CommDat).

Looking forward

As flagged in previous years, an ever-shrinking group of people is
drawn upon to support CIF maintenance and development. This situation
is not sustainable, particularly as the first generation of CIF
experts move into retirement. Ideas on how this situation might be
remedied were discussed with the IUCr Executive and at the August
COMCIFS business meeting, and at least some of them should be realised
in the near future.

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