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2015 report

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIF Standard (COMCIFS)" <comcifs@iucr.org>
  • Subject: 2015 report
  • From: James Hester <jamesrhester@gmail.com>
  • Date: Fri, 29 Apr 2016 14:51:06 +1000
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Dear COMCIFS Members,

Please find below a copy of the 2015 COMCIFS report.

best wishes,
James.
===================
COMCIFS report 2015
===================

COMCIFS is tasked with maintaining and developing the Crystallographic
Information Framework (CIF) on behalf of the IUCr.  2015 was a time of
consolidation of the work performed over the last decade upgrading the
standards underpinning CIF. Two important papers were accepted for
publication in the Journal of Applied Crystallography, one describing
the new CIF2 syntax standard [1], and the other companion paper
describing a freely-available C-language programming library for
reading and writing CIF files in both old and new formats [2].  A
revised edition of International Tables Volume G documenting the new
standards is in preparation.

New dictionaries

No new dictionaries were published in 2015. Work continued within the
Commission on Magnetic Structures concerning the datanames that will
appear in the final magnetic CIF dictionary.

Interaction with other data management initiatives

COMCIFS members were active participants in the Diffraction Data
Deposition Working Group workshop held as a satellite of the European
Crystallographic Meeting in August.  Metadata associated with high
pressure experiments was presented and discussed and a CIF dictionary
for this field is planned.

Starting in 2012, COMCIFS and the NeXus International Advisory
Committee (NIAC) launched a joint effort to achieve interoperability
between imgCIF and NeXus in order to properly support the new
generation of pixel array detectors, especially the Dectris Eiger
detector that writes its output as HDF5-based files.  In 2015 the
effort saw its first practical applications for the first Eiger 16M
detectors.  These detectors write NeXus/HDF5 files, but most existing
processing software for MX requires imgCIF-based CBFs, so the initial
uses of the Eiger 16M have required translation of all images from
NeXus/HDF5 to imgCIF/CBF.  A member of COMCIFS, Herbert J. Bernstein,
has been a member of NIAC since 2012 and his participation in NIAC as
representing CIF to NIAC has been confirmed by vote of NIAC.  In
addition, during 2015, NIAC deprecated its existing representations of
detector and goniometer axes, and adopted a new presentation based on
the mmCIF AXIS category.  Continued progress is expected.

Future plans

As decided in Montreal, current DDL1 dictionaries should be
transformed to the new DDLm standard, starting with the core
dictionary. Together with development of tools for the new standards,
this is likely to consume most of the available time of COMCIFS
members and dictionary management groups in the coming year.
Workshops are also planned in order to train CIF software developers
and users in the new standards.

[1] Bernstein et. al. (2016) J. Appl. Cryst. 49, 277-284
[2] Bollinger, J. (2016) J. Appl. Cryst. 49, 285-291



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