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COMCIFS / magnetic_dic

Development of the magnetic CIF dictionary
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Should the `_atom_sites_moment_Fourier.axes_description` be deprecated in favour of `ATOM_SITES_AXES`? #80

Open vaitkus opened 5 months ago

vaitkus commented 5 months ago

The description of the _atom_sites_moment_Fourier.axes_description data item notes, that this data item is analogous to the _atom_sites_displace_Fourier.axes_description and _atom_sites_rot_Fourier.axes_description data items from the msCIF dictionary [1]. However, both of these names are now marked as deprecated in that dictionary in favour of the ATOM_SITES_AXES category. If I understand correctly, it seems that this category allows to list one or more transformation matrices (the _atom_sites_axes.matrix data item) optionally paired with the human-readable description of the transformation (the _atom_sites_axes.transf_description data item). Maybe the _atom_sites_moment_Fourier.axes_description item should also be deprecated in a similar way?

[1] https://github.com/COMCIFS/Modulated_Structures

brantonc commented 5 months ago

I introduced _atom_sites_moment_Fourier.axes_description as a parallel to the preexisting _atom_sites_displace_Fourier.axes_description. I have never used this tag and do not understand its purpose. Thus, I have no opinion on how you handle it.

From: Antanas Vaitkus @.> Sent: Monday, March 18, 2024 6:52 AM To: COMCIFS/magnetic_dic @.> Cc: Subscribed @.***> Subject: [COMCIFS/magnetic_dic] Should the _atom_sites_moment_Fourier.axes_description be deprecated in favour of ATOM_SITES_AXES? (Issue #80)

The description of the _atom_sites_moment_Fourier.axes_description data item notes, that this data item is analogous to the _atom_sites_displace_Fourier.axes_description and _atom_sites_rot_Fourier.axes_description data items from the msCIF dictionary [1]. However, both of these names are now marked as deprecated in that dictionary in favour of the ATOM_SITES_AXES category. If I understand correctly, it seems that this category allows to list one or more transformation matrices (the _atom_sites_axes.matrix data item) optionally paired with the human-readable description of the transformation (the _atom_sites_axes.transf_description data item). Maybe the _atom_sites_moment_Fourier.axes_description item should also be deprecated in a similar way?

[1] https://github.com/COMCIFS/Modulated_Structures

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jamesrhester commented 4 months ago

Given Branton's comment I agree that we should harmonise with the msCIF approach.