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Relax dimension requirements for some data items - #74

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vaitkus merged 1 commit into
COMCIFS:mainfrom
vaitkus:relaxed-dimension-requirements
Jul 29, 2026
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Relax dimension requirements for some data items#74
vaitkus merged 1 commit into
COMCIFS:mainfrom
vaitkus:relaxed-dimension-requirements

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@vaitkus vaitkus commented Jul 28, 2026

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Resolves issue #72.

Data items _atom_site_fourier_wave_vector.q_coeff_seq_id and _atom_site_fourier_wave_vector.q_coeff may have several values in the same data block that are lists of differing lengths as showcased by the category usage examples in the dictionary. Therefore, these items should be marked as having an unknown number of elements instead of requiring them to have the same number of elements as the modulation dimension.

Note, that there are several other data items that derive their dimension base on the _cell.modulation_dimension data item value (e.g. _diffrn_reflns.limit_index_m_max_list), however, I am not sure if these should also be relaxed.

@vaitkus vaitkus linked an issue Jul 28, 2026 that may be closed by this pull request
Data items _atom_site_fourier_wave_vector.q_coeff_seq_id and
_atom_site_fourier_wave_vector.q_coeff may have several values
in the same data block that are lists of differing lengths as
showcased by the category usage examples in the dictionary.
Therefore, these items should be marked as having an unknown
number of elements instead of requiring them to have the same
number of elements as the modulation dimension.
@vaitkus
vaitkus force-pushed the relaxed-dimension-requirements branch from 9bdf05a to aae843e Compare July 28, 2026 10:12
@vaitkus
vaitkus merged commit 0f87ff9 into COMCIFS:main Jul 29, 2026
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@vaitkus
vaitkus deleted the relaxed-dimension-requirements branch July 29, 2026 07:55
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Dimensions of the _atom_site_fourier_wave_vector.q_coeff* lists

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