2017 COMCIFS report

[Mitchell Guss]

Dear Brian,

It is interesting but I should be removed from the mailing list.

All the best,

Mitchell

On Tue, 8 May 2018 at 7:14 pm, Brian McMahon <bm at iucr.org> wrote:

> James
>
> I'm happy with this report in its current form.
>
> The "looking forward" comment is very sensible. How about a small
> competition with cash prize to write a specific piece of
> open-source software (python/perl bindings to CIFAPI,
> CIF2-compatible update to Perl STAR::Parser, checkCIF module for
> magCIF :-)?
>
> Brian
>
> On 08/05/2018 06:06, James Hester wrote:
> > Dear COMCIFS,
> >
> > A draft report for COMCIFS for the 2017 calendar year is appended below
> > for your comment and approval. This must be submitted to the IUCr by the
> > end of the week.
> >
> > James.
> >
> > --
> > COMCIFS report 2017
> > ===================
> >
> > 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), Brian McMahon (Secretary), Herbert
> > Bernstein, John Westbrook, and John Bollinger. No issues required a
> > vote in 2017.
> >
> > New dictionaries
> >
> > No new dictionaries were approved in 2017. Preliminary drafts of a
> > high pressure dictionary and a topological dictionary were sighted.
> >
> > Updating legacy dictionaries
> >
> > COMCIFS is in the process of rewriting all legacy IUCr dictionaries to
> > use a modern dictionary definition language (DDLm).  This work is now
> > essentially complete for core, powder, twinning and
> > constraint/restraint dictionaries. The modulated structure dictionary
> > required development of further standards in order to properly
> > describe data spread over multiple blocks; a recommendation was
> > developed and formally proposed at the end of the year.
> >
> > The legacy dictionaries are being gradually phased out, with a
> > maintainer appointed to ensure that the legacy dictionaries remain
> > compatible with the new dictionaries in the overlap period.
> >
> > 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. In 2017, the
> > wwPDB PDBx/mmCIF Working Group has drafted extensions describing
> > macromolecular coherent diffraction experiments including definitions
> > for describing data collection on potentially vast numbers of crystal
> > samples.
> >
> > Interactions with other standards groups
> >
> > Collaboration with the NeXus project on harmonising standards took a
> > major leap forward during the Hyderabad meeting, with the approval by
> > NeXus representatives of a method for wholesale incorporation of CIF
> > data into NeXus files. This is initially intended as a way for NeXus
> > users to include experimental and sample information defined in
> > mmCIF/PDBx dictionaries into raw data files, and is sufficiently
> > flexible to allow any data names defined in CIF dictionaries to be
> > included in a NeXus file. With the increasing adoption of Dectris
> > Eiger Dectectors at macromolecular crystallogrpaphic synchrotron
> > beamlines, it has become routine practice to use automatic software
> > translation from the Eiger HDF5/Nexus data format to the imgCIF/CBF
> > format both on-the-fly and via file systems.
> >
> > COMCIFS is also closely involved with the new IUCr Committee on Data
> > (CommDat). Chairs of both committees attended the committee meetings
> > for COMCIFS and inaugural meeting for CommDat held during the
> > Hyderabad congress.
> >
> > JSON
> >
> > A standard for writing CIF data in the JSON format was approved
> > by COMCIFS during 2017. It is expected that this will be useful when
> > transferring structural data within web-based applications.
> >
> > Hyderabad meeting
> >
> > COMCIFS sponsored a one-day workshop devoted to creating CIF
> > dictionaries prior to the IUCr Hyderabad congress, with about 15
> > registered attendees.  There was also a well-attended microsymposium
> > discussing programming for CIF, NeXus and related file structures
> > (MS107). A COMCIFS committee meeting was also held during the congress.
> >
> > Looking forward
> >
> > Over the last few years a considerable amount of work has fallen to a
> > handful of people. This situation is not sustainable, particularly as
> > the first generation of CIF experts move into retirement. The chair
> > plans to explore strategies to expand the community of people actively
> > engaged with CIF development.
> >
> >
> >
> > _______________________________________________
> > comcifs mailing list
> > comcifs at iucr.org
> > http://mailman.iucr.org/cgi-bin/mailman/listinfo/comcifs
> >
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>
-- 
Professor Emeritus Mitchell Guss
School of Life & Environmental Sciences
University of Sydney
NSW 2006
Australia

Phone:+61 (0)2 9351 4302
Fax:    +61 (0)2 9351 5858
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