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Merged
jamesrhester merged 5 commits into from
Jun 17, 2026
Merged

add _atom_sites*.structure_id #57

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8090e22
add _atom_sites.structure_id
rowlesmr Jun 15, 2026
9cd61b3
add _atom_sites_cartn_transform.structure_id
rowlesmr Jun 15, 2026
e886b58
add _atom_sites_fract_transform.structure_id
rowlesmr Jun 15, 2026
ae794e5
update update date dates
rowlesmr Jun 15, 2026
d088ae0
fix layout
rowlesmr Jun 15, 2026
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117 changes: 115 additions & 2 deletions multi_block_core.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ data_MULTIBLOCK_DIC
_dictionary.title MULTIBLOCK_DIC
_dictionary.class Instance
_dictionary.version 1.1.0
_dictionary.date 2026-06-11
_dictionary.date 2026-06-15
_dictionary.uri
;\
https://raw.githubusercontent.com/COMCIFS/cif_multiblock/main/\
Expand Down Expand Up @@ -213,6 +213,116 @@ save_audit_dataset.id

save_

save_ATOM_SITES

_definition.id ATOM_SITES
_definition.scope Category
_definition.class Set
_definition.update 2026-06-15
_description.text
;
The category of data items used to describe information which applies
to all atom sites in a crystal structure.
;
_name.category_id ATOM
_name.object_id ATOM_SITES
_category_key.name '_atom_sites.structure_id'

save_

save_atom_sites.structure_id

_definition.id '_atom_sites.structure_id'
_definition.update 2026-06-15
_description.text
;
A code identifying the crystallographic structure associated with this atom
sites description.
;
_name.category_id atom_sites
_name.object_id structure_id
_name.linked_item_id '_structure.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word

save_

save_ATOM_SITES_CARTN_TRANSFORM

_definition.id ATOM_SITES_CARTN_TRANSFORM
_definition.scope Category
_definition.class Set
_definition.update 2026-06-15
_description.text
;
The category of data items used to describe the matrix elements
used to transform fractional coordinates into Cartesian coordinates
of all atom sites in a crystal structure.
;
_name.category_id ATOM_SITES
_name.object_id ATOM_SITES_CARTN_TRANSFORM
_category_key.name '_atom_sites_Cartn_transform.structure_id'

save_

save_atom_sites_cartn_transform.structure_id

_definition.id '_atom_sites_Cartn_transform.structure_id'
_definition.update 2026-06-15
_description.text
;
A code identifying the crystallographic structure associated with this atom
sites Cartesian coordinate transform.
;
_name.category_id atom_sites_Cartn_transform
_name.object_id structure_id
_name.linked_item_id '_structure.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word

save_

save_ATOM_SITES_FRACT_TRANSFORM

_definition.id ATOM_SITES_FRACT_TRANSFORM
_definition.scope Category
_definition.class Set
_definition.update 2026-06-15
_description.text
;
The category of data items used to describe the matrix elements
used to transform Cartesian coordinates into fractional coordinates
of all atom sites in a crystal structure.
;
_name.category_id ATOM_SITES
_name.object_id ATOM_SITES_FRACT_TRANSFORM
_category_key.name '_atom_sites_fract_transform.structure_id'

save_

save_atom_sites_fract_transform.structure_id

_definition.id '_atom_sites_fract_transform.structure_id'
_definition.update 2026-06-15
_description.text
;
A code identifying the crystallographic structure associated with this atom
sites fractional coordinate transform.
;
_name.category_id atom_sites_fract_transform
_name.object_id structure_id
_name.linked_item_id '_structure.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word

save_

save_DIFFRN

_definition.id DIFFRN
Expand Down Expand Up @@ -1594,7 +1704,7 @@ save_
;
All multi-block items from core 3.2.0 added.
;
1.1.0 2026-06-11
1.1.0 2026-06-15
;
# Update date above and add audit comments below. Remove
this comment when ready for release.
Expand Down Expand Up @@ -1641,5 +1751,8 @@ save_
as a key data name.

Added _diffrn_refln.diffrn_id is linked key to DIFFRN_REFLN.

Added _atom_sites*.structure_id as linked key data name to ATOM_SITES,
ATOM_SITES_CARTN_TRANSFORM, and ATOM_SITES_FRACT_TRANSFORM.
;