From 7d19b1cda45c1b3ede576dc294d5827677407cdf Mon Sep 17 00:00:00 2001 From: "jxh@ansto.gov.au" Date: Wed, 1 Jul 2026 15:24:31 +1000 Subject: [PATCH] Removed AUDIT_DATASET AUDIT_DATASET has been moved to the main dictionary. --- cif_core_multiblock.dic | 158 +--------------------------------------- 1 file changed, 2 insertions(+), 156 deletions(-) diff --git a/cif_core_multiblock.dic b/cif_core_multiblock.dic index a0ca512..714ef03 100644 --- a/cif_core_multiblock.dic +++ b/cif_core_multiblock.dic @@ -11,7 +11,7 @@ data_CIF_CORE_MULTIBLOCK _dictionary.title CIF_CORE_MULTIBLOCK _dictionary.class Instance _dictionary.version 1.1.0 - _dictionary.date 2026-06-17 + _dictionary.date 2026-07-01 _dictionary.uri ;\ https://raw.githubusercontent.com/COMCIFS/cif_core_multiblock/main/\ @@ -61,158 +61,6 @@ save_CIF_CORE_MULTIBLOCK_HEAD save_ -save_AUDIT_DATASET - - _definition.id AUDIT_DATASET - _definition.scope Category - _definition.class Loop - _definition.update 2025-04-14 - _description.text -; - The CATEGORY of data items used for linking data blocks to aid in grouping - blocks which contain information which are interrelated. - - Data blocks which should be interpreted together are identified with the - same unique _audit_dataset.id. -; - _name.category_id AUDIT - _name.object_id AUDIT_DATASET - _category_key.name '_audit_dataset.id' - - loop_ - _description_example.case - _description_example.detail -; - data_structure1 - _audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8 - _pd_phase.name "First phase" - #cell parameters and atom positions - #... - - data_structure2 - _audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8 - _pd_phase.id "Second phase" - #cell parameters and atom positions - #... - - data_diffraction_data1 - _audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8 - _pd_diffractogram.id "First dataset" - #diffracted intensities vs angle - #... - - data_information - _audit_dataset.id 82c0a1e2-29ad-47b8-ace1-01e653e1cae8 - #wavelength, specimen preparation, temperature, pressure... - #... -; -; - Four data blocks for a powder diffraction experiment. - By the presence of an identical _audit_dataset.id value, it is made - clear that all four data blocks are to be interpreted together as - a whole. It is clear that there are two crystal structures, one - diffractogram, and a block containing other experimental information. - - These blocks may be contained in the same file, or many files, but - the presence of an _audit_dataset.id value removes doubt as to their - relationship to each other. -; -; - data_structure1 - _pd_phase.name "First phase" - #cell parameters and atom positions - #... - - data_structure2 - _pd_phase.id "Second phase" - #cell parameters and atom positions - #... - - data_diffraction_data1 - _pd_diffractogram.id "First dataset" - #diffracted intensities vs angle - #... - - data_information - #wavelength, specimen preparation, temperature, pressure... - #... -; -; - Four data blocks for a powder diffraction experiment. - The absence of an _audit_dataset.id value does not preclude - interpreting these data blocks together. The - consumer of the information may be able to infer that they belong - together due to contextual information. -; -; - data_structure1 - _audit_dataset.id 34e58dee-900c-47cf-8f8c-1f52e5a9a3b9 - _pd_phase.name "First phase" - #cell parameters and atom positions - #... - - data_calibration_structure - loop_ - _audit_dataset.id - 34e58dee-900c-47cf-8f8c-1f52e5a9a3b9 - 2d7ee621-d916-4302-9045-ec68f56add45 - 255bb051-a3d5-43f0-8384-fa8ccb2ce3c7 - _pd_phase.id "Calibration phase" - #cell parameters and atom positions - #... - - data_diffraction_data - _audit_dataset.id 34e58dee-900c-47cf-8f8c-1f52e5a9a3b9 - _pd_diffractogram.id "First dataset" - #diffracted intensities vs angle - #... -; -; - Three data blocks for a powder diffraction experiment. - The identical _audit_dataset.id value makes it - clear that all data blocks are to be interpreted together as - a whole. The presence of multiple _audit_dataset.id values for the - second data block indicates it is included in more than one dataset. - - Because they have different - _audit_dataset.id values, the diffractogram _pd_diffractogram.id - "First dataset" in the first example is different to the diffractogram - _pd_diffractogram.id "First dataset" in this example. -; - -save_ - -save_audit_dataset.id - - _definition.id '_audit_dataset.id' - _definition.update 2025-04-14 - _description.text -; - Globally unique identifier for data blocks that are meant to be interpreted - together as a whole. - - Data blocks which belong together, for instance, as they form part of the - same experiment, are given an identical _audit_dataset.id value. - - Data blocks, such as calibration information, can be designated with more - than one _audit_dataset.id value. - - Data blocks which do not contain an _audit_dataset.id may still be related, - depending on the presence of other data names and values. Data blocks which - contain different _audit_dataset.id values are not related in a CIF-sense, - even if other data names and values are common. - - To ensure global uniqueness, a UUID-like identifier is suggested. -; - _name.category_id audit_dataset - _name.object_id id - _type.purpose Key - _type.source Related - _type.container Single - _type.contents Word - -save_ - save_ATOM_SITES _definition.id ATOM_SITES @@ -1707,13 +1555,11 @@ save_ ; All multi-block items from core 3.2.0 added. ; - 1.1.0 2026-06-17 + 1.1.0 2026-07-01 ; Add STRUCTURE and related data names and links, including REFLN, CELL, ATOM_SITE, and ATOM_SITES_* categories. - Added AUDIT_DATASET. - Added _model.id as key to MODEL and added child key data names to GEOM_* and MODEL_SITE categories.