Skip to content

Fix reciprocal axis terminology #592

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

Merged
jamesrhester merged 3 commits into from
May 5, 2026
Merged

Fix reciprocal axis terminology #592

Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
8f24616
Corrected the definition of a* in _atom_site.B_iso_or_equiv and similar
nautolycus Sep 21, 2025
c44e78c
Merge branch 'reciprocal_axes_fix' into new_reciprocal_axis_fix
jamesrhester Apr 10, 2026
ff18230
Merge branch 'master' into new_reciprocal_axis_fix
vaitkus May 4, 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
16 changes: 10 additions & 6 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 3.3.0
_dictionary.date 2026-04-30
_dictionary.date 2026-05-04
_dictionary.uri
https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic
_dictionary.ddl_conformance 4.2.0
Expand Down Expand Up @@ -21685,7 +21685,7 @@ save_atom_site.b_iso_or_equiv

_definition.id '_atom_site.B_iso_or_equiv'
_alias.definition_id '_atom_site_B_iso_or_equiv'
_definition.update 2023-01-16
_definition.update 2025-09-21
_description.text
;
Isotropic atomic displacement parameter, or equivalent isotropic
Expand All @@ -21695,7 +21695,7 @@ save_atom_site.b_iso_or_equiv
B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~.a~j~)]

a = the real-space cell vectors
a* = the reciprocal-space cell lengths
a* = the reciprocals of the direct-space cell lengths
B^ij^ = 8 π^2^ U^ij^
Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.

Expand Down Expand Up @@ -22710,7 +22710,7 @@ save_atom_site.u_iso_or_equiv

_definition.id '_atom_site.U_iso_or_equiv'
_alias.definition_id '_atom_site_U_iso_or_equiv'
_definition.update 2023-01-13
_definition.update 2025-09-21
_description.text
;
Isotropic atomic displacement parameter, or equivalent isotropic
Expand All @@ -22720,7 +22720,7 @@ save_atom_site.u_iso_or_equiv
U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~.a~j~)]

a = the real-space cell vectors
a* = the reciprocal-space cell lengths
a* = the reciprocals of the direct-space cell lengths
Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
;
_name.category_id atom_site
Expand Down Expand Up @@ -29118,7 +29118,7 @@ save_
Changed the purpose of the _diffrn_radiation_wavelength.id data item
from 'Encode' to 'Key'.
;
3.3.0 2026-04-30
3.3.0 2026-05-04
;
# Please update the date above and describe the change below until
# ready for the next release
Expand Down Expand Up @@ -29298,4 +29298,8 @@ save_
Added PIDs for instrumentation.

Improved DIFFRN_MEASUREMENT category description.

Corrected the definition of a* in _atom_site.B_iso_or_equiv and
_atom_site.U_iso_or_equiv. [bm, after Nespolo, M. (2024).
J. Appl. Cryst. 57, 1733-1746]
;