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Relax dimension requirements for some data items #74

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Merged
vaitkus merged 1 commit into from
Jul 29, 2026
Merged

Relax dimension requirements for some data items #74

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40 changes: 16 additions & 24 deletions cif_ms.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,7 @@ data_CIF_MS
_dictionary.formalism Modulated
_dictionary.class Instance
_dictionary.version 3.2.5
_dictionary.date 2026-06-30
_dictionary.date 2026-07-28
_dictionary.uri http://www.iucr.org/cif/dic/cif_ms.dic
_dictionary.ddl_conformance 4.2.0
_dictionary.licensing_SPDX CC-BY-4.0
Expand Down Expand Up @@ -4535,7 +4535,7 @@ save_
save_atom_site_fourier_wave_vector.q_coeff

_definition.id '_atom_site_Fourier_wave_vector.q_coeff'
_definition.update 2025-10-28
_definition.update 2026-07-28
_description.text
;
The list of coefficients that express a given k as a linear combination
Expand All @@ -4550,20 +4550,13 @@ save_atom_site_fourier_wave_vector.q_coeff
_type.purpose Number
_type.source Derived
_type.container Matrix
_type.dimension '[]'
_type.contents Integer
_enumeration.default [0]
_units.code none

loop_
_method.purpose
_method.expression
Definition
;
With c as cell

_type.dimension = '[c.modulation_dimension]'
;
Evaluation
_method.purpose Evaluation
_method.expression
;
With m as atom_site_Fourier_wave_vector

Expand All @@ -4585,7 +4578,7 @@ save_atom_site_fourier_wave_vector.q_coeff_seq_id

_definition.id
'_atom_site_Fourier_wave_vector.q_coeff_seq_id'
_definition.update 2025-10-28
_definition.update 2026-07-28
_description.text
;
The list of numeric codes that identifies each independent wave vector
Expand All @@ -4601,20 +4594,13 @@ save_atom_site_fourier_wave_vector.q_coeff_seq_id
_type.purpose Number
_type.source Derived
_type.container Matrix
_type.dimension '[]'
_type.contents Integer
_enumeration.default [1]
_units.code none

loop_
_method.purpose
_method.expression
Definition
;
With c as cell

_type.dimension = '[c.modulation_dimension]'
;
Evaluation
_method.purpose Evaluation
_method.expression
;
With m as atom_site_Fourier_wave_vector

Expand Down Expand Up @@ -18710,7 +18696,7 @@ save_
2024-12-12
Technical fixes (JRH)
;
3.2.5 2026-06-30
3.2.5 2026-07-28
;
_SPECIAL_FUNC categories, replaced by:
_DISPLACE_SAWTOOTH
Expand Down Expand Up @@ -18820,4 +18806,10 @@ save_

Changed the lower enumeration range of _atom_sites_axes.matrix_seq_id
from 0 to 1.

2026-07-28

Relaxed dimension requirements for the
_atom_site_fourier_wave_vector.q_coeff_seq_id and
_atom_site_fourier_wave_vector.q_coeff data items.
;