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DDLm Powder CIF dictionary for your approval

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIF Standard (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
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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
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