Draft 2019 report for IUCr exec
Herbert J. Bernstein
yayahjb at gmail.com
Fri Mar 20 19:50:18 GMT 2020
Dear James,
Here is Frances' and my suggested revised version.
Regards,
Herbert
COMCIFS report 2019
===================
COMCIFS is responsible for maintaining and developing the suite of
standards known as the Crystallographic Information Framework (CIF) on
behalf of the IUCr. The committee consists of five voting members and
a broad collection of advisers and observers. The current voting
members are James Hester (Chair), John Bollinger (Co-Secretary),
Brian McMahon (Co-Secretary), Herbert Bernstein, and John Westbrook.
New dictionaries
No new dictionaries were approved this year.
Legacy dictionaries
No further legacy dictionaries were transferred to DDLm this year.
The method for doing this has been finalised for the modulated
structure and electron density dictionaries.
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"). Progress has been slow due to
clarification of the new foundational standards being a prerequisite
to production of the Volume. Further information is available in the
report of the Commission for International Tables.
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. In 2019 submission of entries in mmCIF
format became mandatory as one of the final steps in moving away from
the 1970s era PDB format.
Much raw macromolecular diffraction data is in the form of imgCIF-based
CBF files or NeXus NXmx application definition-based HDF5 files. In the
culmination of an effort that began in 1995, a large portion of the MX
synchrotron and XFEL community agreed in 2019 on a new "Gold Standard"
of metadata to be provided in either imgCIF or NXmx diffraction images
to permit processing of MX data at a wide range of facilities in a wide
range of software packages.
Interactions with other groups
Since 2012, Herbert Bernstein has represented COMCIFS on the NeXus
international advisory committee (NIAC). Since then NIAC has defined the
NXmx application definition for macromolecular diffraction images, which
is the default format for Dectris Eiger detector images. As noted above,
in 2019 community agreement was reached on a new "Gold Standard" for the
metadata. That agreement has been reported in a paper submitted to IUCrJ
and is planned to be discussed in a day-0 workshop at the IUCr congress
in Prague. It has been informally discussed with NIAC at a Code Camp at
Argonne National Lab and will be formally submitted for joint adoption
by COMCIFS and NIAC. It will be incorporated in the imgCIF discussion
in the second edition of International Tables Volume G.
COMCIFS is also closely involved with the IUCr Committee on Data
(CommDat).
Events
This year's AIC International Crystallography School in Naples
("CIFiesta")
had a strong focus on Crystallographic Information and included several
hours of lectures on the CIF system and dictionaries from CIF experts.
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. This situation did not improve in 2019.
--
On Thu, Mar 19, 2020 at 9:49 PM James Hester <jamesrhester at gmail.com> wrote:
> Dear COMCIFS,
>
> Please see below a draft report for last year. Please let me know if I
> have missed anything that you think worthy of mention. In particular, if
> the wwPDB has some CIF-related news that would be excellent. And Herbert,
> did the NIAC do anything relevant to CIF last year that we should make a
> note of?
>
> thanks,
> James.
> +++++++++++++++++++++++++++
>
> COMCIFS report 2019
> ===================
>
> COMCIFS is responsible for maintaining and developing the suite of
> standards known as the Crystallographic Information Framework (CIF) on
> behalf of the IUCr. The committee consists of five voting members and
> a broad collection of advisers and observers. The current voting
> members are James Hester (Chair), John Bollinger (Co-Secretary),
> Brian McMahon (Co-Secretary), Herbert Bernstein, and John Westbrook.
>
> New dictionaries
>
> No new dictionaries were approved this year.
>
> Legacy dictionaries
>
> No further legacy dictionaries were transferred to DDLm this year.
> The method for doing this has been finalised for the modulated
> structure and electron density dictionaries.
>
> 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"). Progress has been slow due to
> clarification of the new foundational standards being a prerequisite
> to producing on the Volume. Further information is available in the
> report of the Commission for International Tables.
>
> 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. In 2019 submission of entries in mmCIF
> format became mandatory as one of the final steps in moving away from
> the 1970s era PDB format.
>
> Interactions with other groups
>
> Herbert Bernstein represents COMCIFS on the NeXus international
> advisory committee (NIAC). In 2019...
>
> COMCIFS is also closely involved with the IUCr Committee on Data
> (CommDat).
>
> Events
>
> This year's AIC International Crystallography School in Naples ("CIFiesta")
> had a strong focus on Crystallographic Information, and included several
> hours of lectures on the CIF system and dictionaries from CIF experts.
>
> 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. This situation did not improve in 2019.
> --
> T +61 (02) 9717 9907
> F +61 (02) 9717 3145
> M +61 (04) 0249 4148
> _______________________________________________
> comcifs mailing list
> comcifs at iucr.org
> http://mailman.iucr.org/cgi-bin/mailman/listinfo/comcifs
>
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