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Corrected the definition of a* in _atom_site.B_iso_or_equiv and similar #7

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

Corrected the definition of a* in _atom_site.B_iso_or_equiv and similar #7

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39770a8
Corrected the definition of a* in _atom_site.B_iso_or_equiv and similar
nautolycus Sep 21, 2025
17615af
Merge branch 'main' into new_reciprocal_axis_fix
jamesrhester Apr 10, 2026
b48bc79
Merge branch 'main' into new_reciprocal_axis_fix
jamesrhester Apr 30, 2026
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7 changes: 5 additions & 2 deletions templ_attr.cif
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Expand Up @@ -623,7 +623,7 @@ save_aniso_bij
T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

h = the Miller indices
a* = the reciprocal-space cell lengths
a* = the reciprocals of the direct-space cell lengths

The unique elements of the real symmetric matrix are entered by row.

Expand Down Expand Up @@ -721,7 +721,7 @@ save_aniso_uij
T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

h = the Miller indices
a* = the reciprocal-space cell lengths
a* = the reciprocals of the direct-space cell lengths

The unique elements of the real symmetric matrix are entered by row.

Expand Down Expand Up @@ -1147,6 +1147,9 @@ save_display_colour

Added reference to cartn_matrix and fract_matrix.

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

Removed 'restr_label' since it is fully replaced by 'atom_site_id'.

Switched from _enumeration.def_index_id to _enumeration.def_index_ids.
Expand Down