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(55) Call for approval: pdCIF, mmCIF

  • To: COMCIFS@iucr.ac.uk
  • Subject: (55) Call for approval: pdCIF, mmCIF
  • From: bm
  • Date: Mon, 3 Feb 1997 11:39:12 GMT
Dear Colleagues

It is with deep regret that I pass on the news of the death of Ted Maslen in
Australia on 2 February. As Chairman of the IUCr Working Party on
Crystallographic Information, and first Chair of the Electronic Publishing
Committee, Ted had enormous influence on the development and adoption of CIF
as the IUCr's approved data exchange standard. His guidance and advice were
always helpful as we began to address the needs of the publication process
in an electronic era, and many of his concerns and suggestions still need to
be addressed. He was well known in the Chester office, and we shall miss him
very much, as a mentor and a friend.

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A slightly modified version of the approved Core dictionary, numbered as
2.0.1, has been posted on the CIF web and IUCr ftp servers. It does not
differ in substance from the approved release, but has some small stylistic
and typographic modifications, designed largely to ensure a closer match
with the mmCIF dictionary. There is some correspondence on the Core, which
I propose to hold over until next time (if everyone will forgive me), on
account of the developments itemised below.

I have begun to update and restructure the CIF documentation found at and
below http://www.iucr.ac.uk/cif/home.html. You are invited to inspect this
and contribute as time and energy permits. Suggestions for improvement will
be very welcome.


D55.1 Approval of the CIF powder dictionary
-------------------------------------------
Brian Toby has submitted a new draft of the powder CIF extension dictionary
for our approval. This is available as
     ftp://ftp.iucr.ac.uk/pub/cifdic.p96
This version (which I've numbered 0.991) differs slightly from the version
Brian sent to me. I have removed the global_ block and (for now) dropped the
"include" directive which points to cif_core.dic. I've also changed
"dictionary_definition" to "category_overview" throughout, and corrected a
few minor typos; but the file is otherwise as received. It will be
particularly helpful to review this alongside the example file supplied as
     ftp://ftp.iucr.ac.uk/pub/pdexampl.cif

These files, and PostScript or pdf formatted versions, are available from
the web page at
     http://www.iucr.ac.uk/cif/pd/index.html

Please let me know if you would prefer me to send any or all of these to you
by email.



D55.2 Approval of the macromolecular CIF dictionary
---------------------------------------------------
Paula Fitzgerald has submitted the mmCIF dictionary for our approval. The
latest draft is available as 
     ftp://ftp.iucr.ac.uk/pub/cifdic.m96
As of the time of writing, this version is numbered 0.9.0, though I am
hoping for a slightly modified version in the near future, which will
address a particular concern of the PDB and introduce a few minor style
modifications. Nonetheless, I consider the version submitted as sufficiently
stable for us to begin the formal review process.

I shall endeavour to produce a formatted version of the mmCIF dictionary in
the next week or two. However, this is far from a trivial undertaking, and I
would urge you to begin working on the electronic source file at the
earliest opportunity.

I remind you that the mmCIF home page at Rutgers
(http://ndbserver.rutgers.edu/NDB/mmcif/dictionary/index.html)
contains additional documentation and examples that you may find helpful to
consult.

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This has been a shorter note than usual, but it introduces us to a
particularly busy phase of our work. I should be grateful if you would make
all reasonable effort to download (or request) and study these documents as
a matter of high priority. It is our stated aim to complete review on a
submitted dictionary within a month. Experience with the Core suggests this
may be a little optimistic, but it also illustrates the need for strenuous
effort to keep the review within a reasonable time frame, so that we may
release these much-awaited extensions to the community.

I remind you that all full members of the Committee are required to endorse
a dictionary so that it may be considered as 'approved'. Consultants and
Observers are of course welcome to make suggestions or comments for
improvement.


Regards
Brian