Add missing SU data items

[vaitkus]

All measurand data items are expected to have a corresponding SU data item. Currently, the following measurand items do not:

_atom_site_moment.cartn
_atom_site_moment.cartn_x
_atom_site_moment.cartn_y
_atom_site_moment.cartn_z
_atom_site_moment.crystalaxis
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_modulus
_atom_site_moment.spherical_polar
_atom_site_rotation.cartn
_atom_site_rotation.cartn_x
_atom_site_rotation.cartn_y
_atom_site_rotation.cartn_z
_atom_site_rotation.crystalaxis
_atom_site_rotation.crystalaxis_x
_atom_site_rotation.crystalaxis_y
_atom_site_rotation.crystalaxis_z
_atom_site_rotation.magnitude
_atom_site_rotation.spherical_azimuthal
_atom_site_rotation.spherical_modulus
_atom_site_rotation.spherical_polar
_atom_site_moment_fourier_param.cos
_atom_site_moment_fourier_param.modulus
_atom_site_moment_fourier_param.phase
_atom_site_moment_fourier_param.sin
_atom_site_moment_special_func.sawtooth_ax
_atom_site_moment_special_func.sawtooth_ay
_atom_site_moment_special_func.sawtooth_az
_atom_site_moment_special_func.sawtooth_c
_atom_site_moment_special_func.sawtooth_w

If I recall correctly, @jamesrhester has a piece of software capable of adding these (unfortunately, I could not get it running on my setup). It might also be worthwhile to go through this list and to double check if all of these are indeed measurands (measured values with a standard uncertainty).

[brantonc]

I confirm these are all measurands or vectors containing measurands. The units for the _atom_site_moment_special_func.sawtooth_w/c items are not explicitly stated (radians vs cycles); but then neither are the analogous items in the mscif dictionary. Branton From: Antanas Vaitkus ***@***.***> Sent: Friday, January 19, 2024 7:12 AM To: COMCIFS/magnetic_dic ***@***.***> Cc: Subscribed ***@***.***> Subject: [COMCIFS/magnetic_dic] Add missing SU data items (Issue #63) All measurand data items are expected to have a corresponding SU data item. Currently, the following measurand items do not: _atom_site_moment.cartn _atom_site_moment.cartn_x _atom_site_moment.cartn_y _atom_site_moment.cartn_z _atom_site_moment.crystalaxis _atom_site_moment.crystalaxis_x _atom_site_moment.crystalaxis_y _atom_site_moment.crystalaxis_z _atom_site_moment.magnitude _atom_site_moment.spherical_azimuthal _atom_site_moment.spherical_modulus _atom_site_moment.spherical_polar _atom_site_rotation.cartn _atom_site_rotation.cartn_x _atom_site_rotation.cartn_y _atom_site_rotation.cartn_z _atom_site_rotation.crystalaxis _atom_site_rotation.crystalaxis_x _atom_site_rotation.crystalaxis_y _atom_site_rotation.crystalaxis_z _atom_site_rotation.magnitude _atom_site_rotation.spherical_azimuthal _atom_site_rotation.spherical_modulus _atom_site_rotation.spherical_polar _atom_site_moment_fourier_param.cos _atom_site_moment_fourier_param.modulus _atom_site_moment_fourier_param.phase _atom_site_moment_fourier_param.sin _atom_site_moment_special_func.sawtooth_ax _atom_site_moment_special_func.sawtooth_ay _atom_site_moment_special_func.sawtooth_az _atom_site_moment_special_func.sawtooth_c _atom_site_moment_special_func.sawtooth_w If I recall correctly, @jamesrhester<https://github.com/jamesrhester> has a piece of software capable of adding these (unfortunately, I could not get it running on my setup). It might also be worthwhile to go through this list and to double check if all of these are indeed measurands (measured values with a standard uncertainty). — Reply to this email directly, view it on GitHub<#63>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ACZAIQUGKAES3R5W7H5JMVDYPJ5LBAVCNFSM6AAAAABCCALHAWVHI2DSMVQWIX3LMV43ASLTON2WKOZSGA4TANRVGQ2DMNQ>. You are receiving this because you are subscribed to this thread.Message ID: ***@***.******@***.***>>

[jamesrhester]

Thanks for the confirmation @brantonc . I will generate a PR.

[vaitkus]

Fixed by merging PR #81.