Updating list of _audit.schema
James Hester
jamesrhester at gmail.com
Wed Jan 6 06:35:40 GMT 2021
Dear COMCIFS,
FIrst of all, Happy New Year to you all, I hope you've all been keeping
well.
I am writing to propose updating the list of _audit.schema in the core
dictionary. Normally this would be core DMG business, but as it concerns
most dictionaries covered by COMCIFS I believe this is the more appropriate
forum. This has been prompted by reviewing the DDLm dictionary chapters for
the next edition of Volume G. Please examine the list below and discuss any
changes you would like to see. The formal changes to the dictionary can be
viewed as a diff at this link:
https://github.com/COMCIFS/cif_core/pull/190/commits/5e3b84e6f84997f9822f704a9f380ff500e0410e
As a reminder, the _audit.schema dataname indicates that one or more
categories have become looped relative to the core CIF dictionary. For
example, where multiple crystals are used in a measurement, the
exptl_crystal category becomes looped. Ideally software will check this
dataname and exit if the dataname has an incompatible value.
best wishes,
James.
=====================================================
loop_
_enumeration_set.state
_enumeration_set.detail
Base 'Original Core CIF schema'
'Space group tables' 'space_group category is looped'
Entry
;
entry category is defined and looped: multiple experiments
with results may be present
;
Powder 'Multiple compounds (phases) may be present'
Modulated 'Multiple subsystems may be present'
Experiments
;
diffrn and exptl_crystal categories are looped: multiple
diffraction measurements on multiple samples may be present
;
Macromolecular
;
mmCIF equivalent. Only single-key mmCIF categories containing children
of _entry.id are Set categories
;
Raw
;
imgCIF equivalent. As for Macromolecular, with the addition of
multiple detectors.
;
Laue
;
diffrn_radiation is looped: Multiple wavelengths are used.
;
Custom 'Examine dictionaries provided in _audit_conform'
Local 'Locally modified dictionaries. Datafile not for
distribution'
_enumeration.default Base
=======================
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