From 46bca8c146cd446f024561bb0079ce664c3e1d05 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 19 Jul 2026 23:00:16 +0800 Subject: [PATCH 1/2] update _atom_type.radius_bond enumeration --- cif_core.dic | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 154d62c..1778eb5 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -11,7 +11,7 @@ data_CIF_CORE _dictionary.title CIF_CORE _dictionary.class Instance _dictionary.version 3.4.0 - _dictionary.date 2026-07-10 + _dictionary.date 2026-07-19 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/main/cif_core.dic _dictionary.ddl_conformance 4.2.0 @@ -25661,10 +25661,10 @@ save_atom_type.radius_bond _definition.id '_atom_type.radius_bond' _alias.definition_id '_atom_type_radius_bond' - _definition.update 2026-04-20 + _definition.update 2026-07-19 _description.text ; - The effective intra-molecular bonding radius of this atom type. + The single-bond covalent radius of this atom type. ; _name.category_id atom_type _name.object_id radius_bond @@ -25673,9 +25673,10 @@ save_atom_type.radius_bond _type.container Single _type.contents Real _enumeration.range 0.0:5.0 - _enumeration.def_index_ids ['_atom_type.symbol'] + _enumeration.def_index_ids ['_atom_type.element_symbol'] - _import.get [{'file':templ_enum.cif 'save':radius_bond}] + _import.get + [{'file':templ_enum.cif 'save':element_symbol_to_covalent_radius}] save_ @@ -29441,7 +29442,7 @@ save_ _atom_site.U_iso_or_equiv. [bm, after Nespolo, M. (2024). J. Appl. Cryst. 57, 1733-1746] ; - 3.4.0 2026-07-10 + 3.4.0 2026-07-19 ; # Append change information below and update the above date # until dictionary is ready for release. @@ -29468,4 +29469,6 @@ save_ Added _space_group.reference_setting, _space_group.transform_Pp_abc, and _space_group.transform_Qq_xyz from symCIF to SPACE_GROUP. + + Update enumeration for _atom_type.radius_bond. ; From 04cf697884d6fbf432f6d31b0af0a123d8936499 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 20 Jul 2026 07:26:36 +0800 Subject: [PATCH 2/2] revert description change --- cif_core.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_core.dic b/cif_core.dic index 1778eb5..10b7949 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25664,7 +25664,7 @@ save_atom_type.radius_bond _definition.update 2026-07-19 _description.text ; - The single-bond covalent radius of this atom type. + The effective intra-molecular bonding radius of this atom type. ; _name.category_id atom_type _name.object_id radius_bond