From cc2c618cf0103ed62f1258afe4b418b1c43ac380 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 1 Jul 2026 20:54:35 +0800 Subject: [PATCH 1/2] add _refln.structure_id --- cif_ms.dic | 39 +++++++++++++++++++++++++++++++++++++-- 1 file changed, 37 insertions(+), 2 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index e9fd7cd..03acef6 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -16984,7 +16984,7 @@ save_REFLN _definition.id REFLN _definition.scope Category _definition.class Loop - _definition.update 2025-06-22 + _definition.update 2026-06-05 _description.text ; Data items in the REFLN category record details about the @@ -16996,10 +16996,17 @@ save_REFLN are extensions of the core CIF dictionary definitions to the indexing of reflections used in the refinement by higher-dimensional components. + + _refln.structure_id may be omitted if only one _structure.id + is present in the same data block ; _name.category_id CIF_MS_HEAD _name.object_id REFLN - _category_key.name '_refln.id' + + loop_ + _category_key.name + '_refln.id' + '_refln.structure_id' save_ @@ -17228,6 +17235,28 @@ save_refln.index_m_list save_ +save_refln.structure_id + + _definition.id '_refln.structure_id' + _definition.update 2026-06-05 + _description.text +; + A code identifying the crystallographic structure associated with this + reflection. + + This data name may be omitted if only one _structure.id is present in + the same data block. +; + _name.category_id refln + _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_REFLNS _definition.id REFLNS @@ -18741,11 +18770,17 @@ save_ Changed the _category_key.name of DIFFRN_REFLN and REFLN to _diffrn_refln.id and _refln.id, respectively. + 2026-06-05 + + add linked key _refln.structure_id + 2026-06-15 + Added key _superspace_group.id and linked key _superspace_group_symop.superspace_group_id Added linked non-key _structure.superspace_group_id + 2026-06-18 Explicitly deprecated the ATOM_SITES_DISPLACE_FOURIER category. From f27b7ad6edc13de8f800cb49e2825db2830c980c Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 2 Jul 2026 09:15:57 +0800 Subject: [PATCH 2/2] Remove _refln.structure_id definition Removed the definition of _refln.structure_id -> its already defined in CIF_MULTI. Just need to add it as a category key here. --- cif_ms.dic | 25 ++----------------------- 1 file changed, 2 insertions(+), 23 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index 03acef6..6b385cf 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -17235,28 +17235,6 @@ save_refln.index_m_list save_ -save_refln.structure_id - - _definition.id '_refln.structure_id' - _definition.update 2026-06-05 - _description.text -; - A code identifying the crystallographic structure associated with this - reflection. - - This data name may be omitted if only one _structure.id is present in - the same data block. -; - _name.category_id refln - _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_REFLNS _definition.id REFLNS @@ -18772,7 +18750,8 @@ save_ 2026-06-05 - add linked key _refln.structure_id + Add key _refln.structure_id to REFLN to keep in line with + CIF_CORE_MULTIBLOCK. 2026-06-15