This PR adds the _atom_site_fract.symmform and _atom_site_aniso.symmform data items (see discussion in [1]).
The definitions of these items were almost verbatim copied from the document attached in [1] with the following changes:
Data item _atom_site_fract.symmform was renamed to _atom_site.fract_symmform (changed the placement of the dot). The category of this item was also changed from ATOM_SITE_FRACT to ATOM_SITE.
The human-readable definition of _atom_site_aniso.symmform was changed to use the term "anisotropic displacement parameters" instead of "anisotropic thermal ellipsoid".
Both items were assigned the "Assigned" _type.source.
Both items were assigned the "Encode" _type.purpose. (I assume here that they are intended to be machine-parsable).
Before merging this, please also note that @jamesrhester raised some reasonable concerns in [1] (e.g., the same information might be better conveyed using a CIF2/DDLm list). However, since the _atom_site_fract.symmform is already used by some pieces of software and already appears in the wild, I suggest that we retain the semantics of these two data items and introduce additional list items (now or later) if so desired. How does that sound?
This PR adds the
_atom_site_fract.symmform
and_atom_site_aniso.symmform
data items (see discussion in [1]).The definitions of these items were almost verbatim copied from the document attached in [1] with the following changes:
_atom_site_fract.symmform
was renamed to_atom_site.fract_symmform
(changed the placement of the dot). The category of this item was also changed fromATOM_SITE_FRACT
toATOM_SITE
._atom_site_aniso.symmform
was changed to use the term "anisotropic displacement parameters" instead of "anisotropic thermal ellipsoid"._type.source
._type.purpose
. (I assume here that they are intended to be machine-parsable).Before merging this, please also note that @jamesrhester raised some reasonable concerns in [1] (e.g., the same information might be better conveyed using a CIF2/DDLm list). However, since the
_atom_site_fract.symmform
is already used by some pieces of software and already appears in the wild, I suggest that we retain the semantics of these two data items and introduce additional list items (now or later) if so desired. How does that sound?[1] https://github.com/COMCIFS/magnetic_dic/issues/59