Re: 2017 COMCIFS report

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.
>
>
>
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>
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