Restrict the values of _atom_site_moment_Fourier.wave_vector_seq_id #69
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The values were restricted to non-negative integers since a numeric identifier values is used when constructing various symmform data item values (see `_atom_site_moment_Fourier_param.cos_symmform`, 4th component). The definition 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, restricting the range to only positive integers might also make sense.
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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
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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)<#67 (comment)>).
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.
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#69
Commit Summary
* 61afa92<61afa92> Restrict the values of _atom_site_moment_Fourier.wave_vector_seq_id.
File Changes
(1 file<https://github.com/COMCIFS/magnetic_dic/pull/69/files>)
* M cif_mag.dic<https://github.com/COMCIFS/magnetic_dic/pull/69/files#diff-b91abc84e0b12625faa7a4050660841de0a83acafc212aab89af01bdae75a698> (12)
Patch Links:
* https://github.com/COMCIFS/magnetic_dic/pull/69.patch
* https://github.com/COMCIFS/magnetic_dic/pull/69.diff
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11 tasks
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I will consult with the MS cif people to check what the current usage is. |
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Gotzon advises that starting from '1' is desirable for this data name. |
Ok, I updated the range to |
vaitkus
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This PR redefines the
_atom_site_moment_Fourier.wave_vector_seq_idfromTextto a non-negativeIntegersince such values are expected by various symmform data items (see definition of_atom_site_moment_Fourier_param.cos_symmformand the following comment #67 (comment)).The non-negative enumeration range of 0: was taken from the definition of the linked
_atom_site_Fourier_wave_vector.seq_iddata 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.