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COMCIFS / magnetic_dic

Development of the magnetic CIF dictionary
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Restrict the values of _atom_site_moment_Fourier.wave_vector_seq_id #69

Closed vaitkus closed 6 months ago

vaitkus commented 6 months ago

This PR redefines the _atom_site_moment_Fourier.wave_vector_seq_id from Text to a non-negative Integer since such values are expected by various symmform data items (see definition of _atom_site_moment_Fourier_param.cos_symmform and the following comment https://github.com/COMCIFS/magnetic_dic/issues/67#issuecomment-1928842478).

The non-negative enumeration range of 0: was taken from the definition of the linked _atom_site_Fourier_wave_vector.seq_id data item from the Modulation dictionary. However, I am not completely sure if the authors intended to include 0 into the set of allowed integers or simply though that the enumeration range is exclusive. Please let me know if this should be redefined to exclude the 0.

brantonc commented 6 months ago

This question is above my pay grade, as it seems to be relevant to the seq_ID of any CIF loop. Personally, I think it unlikely that anyone will want to start with zero.

From: Antanas Vaitkus @.> Sent: Tuesday, February 6, 2024 10:29 AM To: COMCIFS/magnetic_dic @.> Cc: Subscribed @.***> Subject: [COMCIFS/magnetic_dic] Restrict the values of _atom_site_moment_Fourier.wave_vector_seq_id (PR #69)

This PR redefines the _atom_site_moment_Fourier.wave_vector_seq_id from Text to a non-negative Integer since such values are expected by various symmform data items (see definition of _atom_site_moment_Fourier_param.cos_symmform and the following comment #67 (comment)https://github.com/COMCIFS/magnetic_dic/issues/67#issuecomment-1928842478).

The non-negative enumeration range of 0: was taken from the definition of the linked _atom_site_Fourier_wave_vector.seq_id data item from the Modulation dictionary. However, I am not completely sure if the authors intended to include 0 into the set of allowed integers or simply though that the enumeration range is exclusive. Please let me know if this should be redefined to exclude the 0.

You can view, comment on, or merge this pull request online at:

https://github.com/COMCIFS/magnetic_dic/pull/69

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(1 filehttps://github.com/COMCIFS/magnetic_dic/pull/69/files)

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jamesrhester commented 6 months ago

I will consult with the MS cif people to check what the current usage is.

jamesrhester commented 6 months ago

Gotzon advises that starting from '1' is desirable for this data name.

vaitkus commented 6 months ago

Gotzon advises that starting from '1' is desirable for this data name.

Ok, I updated the range to 1:0 in this PR and also made a similar PR in the msCIF dictionary repository (https://github.com/COMCIFS/Modulated_Structures/pull/22).