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Removed AUDIT_DATASET #62

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Merged
vaitkus merged 1 commit into from
Jul 1, 2026
Merged

Removed AUDIT_DATASET #62

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158 changes: 2 additions & 156 deletions cif_core_multiblock.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -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/\
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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.

Expand Down