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Minutes of the closed COMCIFS meeting in Florence

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
  • Subject: Minutes of the closed COMCIFS meeting in Florence
  • From: David Brown <idbrown@mcmaster.ca>
  • Date: Tue, 27 Sep 2005 13:31:00 -0400
Minutes of the COMCIFS closed meetings at the IUCr Congress in Florence, 
August 23-31, 2005.
David Brown (Chair)

Meeting of the Chair with the Executive Committee
--------------------------------------------------------------- 
I met briefly with the Executive Committee and pointed out that we 
needed to extend our Terms of Reference beyond the current and limited 
purpose of 'maintaining the integrity of CIF' on behalf of the Union. 
The terms should also include the ability to establish standards that 
would allow crystallographic information in electronic form to be 
accessed by other related disciplines.  The Executive Committee was 
receptive to this idea, and I will shortly circulate a proposed 
rewording for discussion and approval.

I also pointed out that after 15 years the CIF project was at a 
crossroads and needed to move into new directions;  I expected the 
meetings of COMCIFS at the present Congress would set the agenda for the 
next five or more years.  The Executive Committee was appreciative of 
the work we had done and expressed its confidence in what we might 
propose for the future.

The Executive Committee did, however, express some reservations about 
the lack of new and younger voting members on COMCIFS.  While they 
appreciated that this critical juncture was not the time for a large 
turn-over of members, we were urged to consider bringing in new blood at 
the next Congress.

COMCIFS Closed Meetings
----------------------------------- 
In addition to the COMCIFS open meeting and the microsymposium hosted by 
the Computing Commission and COMCIFS, which will be reported in the IUCr 
Newsletter, COMCIFS held two closed meetings.  The following were 
present at one or both meetings: David Brown (as chair), Brian McMahon, 
Herbert Bernstein, Simon Coles, Howard Flack, Ralf Grosse-Kunstleve, Syd 
Hall, James Hester, Owen Johnson, Peter Murray-Rust, Nick Spadaccini, 
Brian Toby and John Westbrook,

Following a report on my discussions with the Executive Committee, the 
meeting agreed with the proposal that COMCIFS should take responsibility 
for the maintenance of the orphaned DDL1 (Dictionary Definition Language 
1).  Discussion on the interoperability between CIF and XML led 
naturally to Syd Hall's presentation on starDDL, and in turn to a 
general discussion of the requirements for the next version of CIF.  In 
brief, these include a more structured hierarchy of concepts, better 
linking between concepts, the introduction of vector and matrix items, 
the introduction of methods which would allow an item to be calculated 
from other items present in the CIF, and interoperability with XML while 
maintaining full compatibility with the existing CIF archives written 
using DDL1 or DDL2 dictionaries.  It was however recognized that some 
significant investment would be needed in open source tools if the 
project is to be accepted by the community.  While early versions of CIF 
could be prepared on a word processor, a factor crucial to CIF's 
original acceptance by the crystallographic community, the new 
generation of CIFs would need creation and editing tools to ensure that 
their more complex structure fully conformed to the new dictionaries.

The second meeting opened with a review by John Westbrook of the current 
status of CIF in the Protein Data Bank, highlighting their requirements 
for any new version of CIF (e.g., XML and backward CIF compatibility).  
In the discussion following there was a consensus on the requirements of 
the next generation of CIF and that starDDL provided a suitable basis 
for the development of a new generation of dictionaries.  These would be 
compatible with the current CIF archive and would add the functionality 
required in the future.  There was also agreement that the dictionaries 
needed to be divided on an hierarchical principle rather than following 
the ad hoc arrangement that had grown up during the early development 
stages.  Underlying this discussion  was the recognition that the 
strength of CIF lay in its ontology.  While the proposed enhancements of 
CIF would require that the definitive dictionaries be written in 
StarDDL, the ability to transfer this ontology to other platforms such 
as XML (e.g., CIF/XML) was seen as a priority,  However, for the 
foreseeable future software would likely have to use a syntax based on 
StarDDL to exploit all the features that will be built into the new 
dictionaries.

In order to move rapidly forward, Syd Hall, Nick Spadaccini and John 
Westbrook agreed to post a version of starDDL to serve as the basis for 
future development.  Syd also agreed to provide software to transform 
the current dictionaries into starDDL compliant dictionaries (though 
warning that manual editing of these would also be necessary).  David 
Brown and Brian McMahon agreed to work on the rearrangement of items 
into dictionaries that followed the hierarchy of crystallographic 
concepts.  Protocols for the merging of dictionaries would be needed.  
David Brown and Brian McMahon also agreed to prepare a time-line for the 
development of the new standard, indicating what features (dictionaries, 
software, etc.) would be needed at each point, and what resources would 
need to be found.

As we finished, John Westbrook suggested that the acronym CIF should be 
reinterpreted as Crystallographic Information Framework.  This was given 
a favourable reception (as it had been in Geneva).  A formal motion to 
effect this change will be presented to COMCIFS.

I. David Brown
Chair

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