Discussion List Archives

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

DDLm Powder CIF dictionary for your approval

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
  • Subject: DDLm Powder CIF dictionary for your approval
  • From: James Hester <jamesrhester@gmail.com>
  • Date: Tue, 15 Nov 2016 12:31:10 +1100
  • DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=gmail.com; s=20120113;h=mime-version:from:date:message-id:subject:to;bh=cnAIzv5ntu+ZAF69bdkYKkQ6WLOOYjE5U7JnrOLZNAc=;b=CKIEkPYXKrKSV+AxJijIl6MOYyCp4T77vnnSzN4UxRdTu8+W46uwi4+LHgYgO7KLtBG5cgZ4S0E7Yy9n5evkZVvzghGhkAgc0iwLy/kVwRJySS3AREk5XPzifb44NXy+ZYkvd8xUdXUfQ9ALV03b4B3cg8ZDy7XWI4AxVV3mEk4/JHTWWz36QIqXsyrtHJOYLWOaBtoPUP5B7d4DhBtPQFq7nE0hh/XxTMHlOIPpZqLLTAjNJzfnrMD5y5ytoujFvziiLiqbYjrS2baDaYC5xqwEzo2rQXUENe3xTmu6BoZFqnrmf27PKRTFh4yy9cHMAix9IPQZOU7xuQUY46u3Bg==
Dear COMCIFS,

The DDLm version of the CIF Powder dictionary has now been discussed in the pd DMG.

Your approval is sought for the following 3 items (3 week consideration period):
(1) The main powder CIF DDLm dictionary. The text version of the dictionary is found at https://github.com/COMCIFS/cif_core/blob/cif2-conversion/cif_pow.dic, with an HTML summary version available at http://comcifs.github.io/cif_pow.dic.html
(2) An extension dictionary allowing '_pd_refln.phase_id' to become an additional key dataname in the core CIF HKL reflection list (category REFLN). The (very short) extension dictionary is found at https://github.com/COMCIFS/cif_core/blob/cif2-conversion/cif_pow_multiphase.dic (text) and http://comcifs.github.io/cif_pow_multiphase.dic.html (HTML overview)
(3) Adding an enumerated value of 'Multiphase' to the list of possible _audit.schema values to support (2)

Note the following aspects of this dictionary:
(1) A few datanames are not in <category>.<name> form. This is due to the legacy nature of DDL1 pdCIF, which as I understand it was developed before the category system was fully articulated.  Datanames in old and new dictionaries are identical modulo conversion of all non-alphanumeric characters to underscores. This should simplify updating and creating software that reads from pdCIF files constructed according to old and new dictionaries.
(2) The grouping of DDL1 pd_proc, pd_meas and pd_calc datanames into one overall pd_data category in order to allow arbitrary tabulations of various datanames from each category together with one another has been replicated in the DDLm dictionary by using parent-child categories. This has allowed a lot more of the DDLm datanames to become true <category>.<name> datanames.
(3) The cif_pow_multiphase extension dictionary will be the first official extension dictionary + _audit.schema value approved by COMCIFS.  This dictionary is required in order to replicate relatively widespread pdCIF behaviour.  I would appreciate it if those of you with an interest in how this extension system works satisfy yourselves that I have deployed it properly.

best wishes,
James
--
T +61 (02) 9717 9907
F +61 (02) 9717 3145
M +61 (04) 0249 4148

Reply to: [list | sender only]