Skip to content

update _atom_type.radius_bond enumeration #633

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Draft
rowlesmr wants to merge 2 commits into
base: main
Choose a base branch
from
Draft

update _atom_type.radius_bond enumeration #633

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
46bca8c
update _atom_type.radius_bond enumeration
rowlesmr Jul 19, 2026
04cf697
revert description change
rowlesmr Jul 19, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
13 changes: 8 additions & 5 deletions cif_core.dic
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -25661,7 +25661,7 @@ 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.
Expand All @@ -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_

Expand Down Expand Up @@ -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.
Expand All @@ -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.
;
Loading