diff --git a/multi_block_core.dic b/multi_block_core.dic index 93f98d2..be23554 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/\ @@ -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 @@ -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. @@ -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. ;