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Draft minutes from Madrid closed meetings

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
  • Subject: Draft minutes from Madrid closed meetings
  • From: James Hester <jamesrhester@gmail.com>
  • Date: Tue, 8 Nov 2011 10:29:06 +1100

Please find below draft minutes from the Madrid COMCIFS closed meetings.  If anybody has any corrections, please let me know.


DRAFT Minutes of COMCIFS closed meetings held 28th and 29th August, 2011

28th August

1. Devolving more autonomy to Dictionary Management Groups was discussed. It
was noted that COMCIFS fulfills an important role in harmonising definitions,
so while it was generally agreed that giving DMGs more autonomy was
desirable, COMCIFS must still play a role in ensuring a consistent ontology.
COMCIFS could move into a service role of providing technical support
and ontology integration. ACTION: John Westbrook to liaise with
B. MacMahon to examine how the PDBx would be merged with COMCIFS dictionaries
in this model.

2. Development of a C API: this was generally agreed to be a good
idea, and it was suggested that the new IUCr forums could be used as a
discussion group to flesh out the details.  It was noted that there is
quite a lot of C/C++ software already in existence that may provide a
sufficient basis for development.  ACTION: J Hester to set up an IUCr
forum and advise when this is done.

3. It was noted that the copyright status of the dictionaries and CIF
specifications was not clear.  ACTION: B. MacMahon was tasked with
finding an appropriate licence to apply to the CIF technical documents.
It was also agreed that a working group should be formed to examine
broader issues around intellectual property associated with the CIF

4. Discussion: S. Grazulis raised a number of technical issues that
were not immediately resolved.  P. Murray-Rust suggested that the
meanings of "."  and "?" were not adequately defined.  ACTION: COMCIFS
to discuss the meanings of "." and "?" in discussion group.

29th August

1. This meeting followed immediately on from a microsymposium
presentation by N. Spadaccini on the new DDLm and developments in the
STAR syntax.  As N. Spadaccini had to leave for the airport, S. Hall
took his place at the meeting and summarised improvements that had
been made since the 2008 DDLm draft.  These included nested save
frames and user-defined types.  P. Murray-Rust was concerned that
implementation of these new features would require considerable
amounts of programmer time.  J. Westbrook was concerned that nesting
save frames to represent multiple items could conflict with the
denormalised relational database approach adopted by DDL2.  It was
noted that there is no requirement to adopt or use nested save frames in
COMCIFS-approved dictionaries or datafiles.

2. CIF2 syntax.  The committee voted to accept the latest version of
the CIF2 syntax, with the proviso that the syntax only be approved for
use in dictionaries at this stage in order to allow any residual issues
to be detected and fixed.  S. Grazulis argued strongly against any
changes to CIF1 single-line string syntax in CIF2.  R. Grosse-Kunstleve
requested a BNF be produced as the cctbx is now capable of auto-generating
CIF parsers from BNF files.

3. DDLm.  The committee voted to accept DDLm as a COMCIFS-approved
dictionary language, provided that PDB concerns are resolved and
pilot tests at the IUCr Chester offices are successful.  ACTION: S
Hall and I D Brown to prepare DDLm / CIF2 versions of the core
dictionaries for testing at Chester.  ACTION: B. MacMahon to liaise
with J. Westbrook to examine the compatibility of nested save frames
and denormalised relational databases.

4. S. Grazulis raised a number of technical issues and made several
suggestions, including reinstating global datablocks.  It was decided
that each of these suggestions and issues would be better dealt with
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