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Add linked structure_id definition save frame #16

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Merged
jamesrhester merged 5 commits into from
Jul 10, 2026
+44 −7
Merged

Add linked structure_id definition save frame #16

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83aae1a
remove trailing whitespace
rowlesmr Jul 8, 2026
8d6c962
add structure id saveframe
rowlesmr Jul 8, 2026
4ab3af3
rename to _structure_id_key
rowlesmr Jul 9, 2026
f38b337
add saveframe structure_id_key_no_linked
rowlesmr Jul 9, 2026
8ad176e
Update description for related structure category
rowlesmr Jul 10, 2026
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51 changes: 44 additions & 7 deletions templ_attr.cif
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Original file line number Diff line number Diff line change
Expand Up @@ -71,6 +71,43 @@ save_atom_site_id
save_


save_structure_id_key

_definition.update 2026-07-08
_description.text
;
The structure to which this category relates.

If the data block defines a single value for _structure.id, or
_structure.id is missing and the data block contains a single
structure, this data name may be omitted.
;
_name.linked_item_id '_structure.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_


save_structure_id_key_no_linked

_definition.update 2026-07-08
_description.text
;
The structure to which this category relates.

If the data block defines a single value for _structure.id, or
_structure.id is missing and the data block contains a single
structure, this data name may be omitted.
;
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word
save_


save_rho_coeff

_definition.update 2024-03-28
Expand Down Expand Up @@ -171,7 +208,7 @@ save_

save_q_coeff_element

_description.text
_description.text
;
Element of the matrix _atom_site_Fourier_wave_vector.q_coeff.
Notation of the elements is identical to the one used in magCIF.
Expand All @@ -188,7 +225,7 @@ save_

save_q_coeff_seq_id

_description.text
_description.text
;
Element of the matrix _atom_site_Fourier_wave_vector.q_coeff_seq_id.
Must match those given in _cell_wave_vector.seq_id.
Expand All @@ -206,7 +243,7 @@ save_
save_site_ssg_symmetry

_definition.update 2024-12-12
_description.text
_description.text
;
The symmetry code of each atom site as the symmetry operation
number 'n' and the higher-dimensional translation 'm1...mp'.
Expand All @@ -232,9 +269,9 @@ save_site_ssg_symmetry
loop_
_description_example.case
_description_example.detail
. 'no symmetry or translation to site'
'4' '4th symmetry operation applied'
'7_6455' '7th symmetry position; +a on x, -b on y'
. 'no symmetry or translation to site'
'4' '4th symmetry operation applied'
'7_6455' '7th symmetry position; +a on x, -b on y'

save_

Expand Down Expand Up @@ -869,7 +906,7 @@ save_transf_matrix_id
_description.text
;
A numeric code identifying the transformation matrix that defines
the arbitrary axes a1, a2 and a3 in terms of the crystallographic axes.
the arbitrary axes a1, a2 and a3 in terms of the crystallographic axes.
This code must match _atom_sites_axes.matrix_seq_id.
;
_name.linked_item_id '_atom_sites_axes.matrix_seq_id'
Expand Down