From 8090e22733b046602f6a5e031117540af94fbf7f Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 15 Jun 2026 19:31:40 +0800 Subject: [PATCH 1/5] add _atom_sites.structure_id --- multi_block_core.dic | 36 ++++++++++++++++++++++++++++++++++++ 1 file changed, 36 insertions(+) diff --git a/multi_block_core.dic b/multi_block_core.dic index 93f98d2..da7ce17 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -213,6 +213,42 @@ 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_DIFFRN _definition.id DIFFRN From 9cd61b3c0e7369e63008d6eb199e64d7a22edec5 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 15 Jun 2026 19:33:26 +0800 Subject: [PATCH 2/5] add _atom_sites_cartn_transform.structure_id --- multi_block_core.dic | 37 +++++++++++++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) diff --git a/multi_block_core.dic b/multi_block_core.dic index da7ce17..c37e542 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -249,6 +249,43 @@ save_atom_sites.structure_id 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_DIFFRN _definition.id DIFFRN From e886b5857fc425e24c7b993456490540f0999b4f Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 15 Jun 2026 19:34:28 +0800 Subject: [PATCH 3/5] add _atom_sites_fract_transform.structure_id --- multi_block_core.dic | 37 +++++++++++++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) diff --git a/multi_block_core.dic b/multi_block_core.dic index c37e542..3bf470e 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -286,6 +286,43 @@ save_atom_sites_cartn_transform.structure_id 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 From ae794e5110b6cfe1740fd384f0b841afceec53df Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 15 Jun 2026 19:36:03 +0800 Subject: [PATCH 4/5] update update date dates --- multi_block_core.dic | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/multi_block_core.dic b/multi_block_core.dic index 3bf470e..d96fe8b 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -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/\ @@ -1704,7 +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. @@ -1751,5 +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. ; From d088ae045512e5ac5669e2a6203d75819ba9437d Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 15 Jun 2026 19:40:21 +0800 Subject: [PATCH 5/5] fix layout --- multi_block_core.dic | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/multi_block_core.dic b/multi_block_core.dic index d96fe8b..be23554 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -263,20 +263,20 @@ save_ATOM_SITES_CARTN_TRANSFORM ; _name.category_id ATOM_SITES _name.object_id ATOM_SITES_CARTN_TRANSFORM - _category_key.name '_atom_sites_cartn_transform.structure_id' + _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.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.category_id atom_sites_Cartn_transform _name.object_id structure_id _name.linked_item_id '_structure.id' _type.purpose Link