diff --git a/templ_attr.cif b/templ_attr.cif index 5138f93..e57be1e 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -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. @@ -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. @@ -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.