COMCIFS 2018 draft report

James Hester jamesrhester at
Fri Mar 22 00:37:59 GMT 2019


Please see below a draft report to the IUCr executive from COMCIFS for
2018. If anybody receiving this message knows of any other CIF-related
developments that you think are worth including, please let me know.  Any
software developments?

all the best,
New dictionaries

A dictionary defining datanames for topological descriptions ("TopoCIF")
was submitted by Vladislav Blatov and Davide Proserpio and approved by
COMCIFS in June after consultation with the topological community.
A symmetry-mode dictionary is currently being discussed by a specialist

Legacy dictionaries

Almost all legacy IUCr dictionaries have been rewritten to use an
updated dictionary definition language (DDLm).  The modulated
structure dictionary and electron density dictionary have not yet
moved to DDLm.

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 work has led
to clarification of some of the foundational standards. Further
information is available in the report of the International
Tables editor.

Macromolecular standards

The wwPDB is responsible for a large and rapidly expanding collection
of CIF definitions that encompass concepts and techniques used in the
macromolecular community. The wwPDB continues to develop powerful
tools for easy deposition of, and access to, data in mmCIF/PDBx form,
and continues to encourage an active community of users.

Interactions with other standards groups

Herbert Bernstein represents COMCIFS on the NeXus international
advisory committee (NIAC).  In 2018 NIAC approved continuation of work
on tools and standards that would allow wwPDB datanames to be stored
and retrieved from NeXus files.

COMCIFS is also closely involved with the IUCr Committee on Data

Looking forward

As flagged last year, 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. This situation did not improve in 2018.

T +61 (02) 9717 9907
F +61 (02) 9717 3145
M +61 (04) 0249 4148
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