Closed vaitkus closed 7 months ago
I agree that the _parent_space_group category needed work. These changes seem reasonable. Adding the corresponding _Pp items is a good idea. Thank you. Note that these tags are used extensively by Manu in the MAGNDATA database of magnetic structures on the Bilbao Crystallographic server. See any example there. I include Manu here perchance he is not on these emails by default. https://www.cryst.ehu.es/magndata/index.php?show_db=1
Branton
From: Antanas Vaitkus @.> Sent: Friday, January 19, 2024 9:19 AM To: COMCIFS/magnetic_dic @.> Cc: Subscribed @.**> Subject: [COMCIFS/magnetic_dic] Fix `_transform_pp_abc` items (PR #64)
This PR mainly addresses inconsistencies in the definitions of the _parent_space_group.child_transform_pp_abc and _parent_space_group.transform_pp_abc data items. Specifically, the attributes assigned to these items did not seem compatible with their human-readable definitions. I tried to fix it using similar data items (e.g. _space_group_magn.transform_BNS_Pp_abc) as a template.
Also, looking at other similar _pp_abc items I noticed that they are often also accompanied by the _pp item which records the transformation matrix. Maybe that was also the original intention with these items and the corresponding _parent_space_group.child_transform_pp and _parent_space_group.transform_pp items should be added?
Finally, I also changed the purpose of several other *_pp_abc items from Describe to Encode since I assume that they are intended to be machine-readable (similarly to the _space_group_symop.operation_xyz data item from CIF_CORE). Note, that _space_group_magn_transforms.pp_abc was already assigned the Encode purpose.
You can view, comment on, or merge this pull request online at:
https://github.com/COMCIFS/magnetic_dic/pull/64
Commit Summary
File Changes
(1 filehttps://github.com/COMCIFS/magnetic_dic/pull/64/files)
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Thank you for the review. I checked several mcif entries from MAGDATA and they all record _parent_space_group.child_transform_pp_abc
, _parent_space_group.transform_pp_abc
values as strings.
I have opened a separate issue (https://github.com/COMCIFS/magnetic_dic/issues/66) which deals with the addition of the _pp
items and will merge this PR with the corrections to avoid blocking the release.
This PR mainly addresses inconsistencies in the definitions of the
_parent_space_group.child_transform_pp_abc
and_parent_space_group.transform_pp_abc
data items. Specifically, the attributes assigned to these items did not seem compatible with their human-readable definitions. I tried to fix it using similar data items (e.g._space_group_magn.transform_BNS_Pp_abc
) as a template.Also, looking at other similar
*_pp_abc
items I noticed that they are often also accompanied by the*_pp
item which records the transformation matrix. Maybe that was also the original intention with these items and the corresponding_parent_space_group.child_transform_pp
and_parent_space_group.transform_pp
items should be added?Finally, I also changed the purpose of several other
*_pp_abc
items fromDescribe
toEncode
since I assume that they are intended to be machine-readable (similarly to the_space_group_symop.operation_xyz
data item fromCIF_CORE
). Note, that_space_group_magn_transforms.pp_abc
was already assigned theEncode
purpose.