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Revised Head category name and _dictionary.namespace (RSTR->RESTR) #21

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Merged
vaitkus merged 1 commit into from
Jan 27, 2026
Merged

Revised Head category name and _dictionary.namespace (RSTR->RESTR) #21

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59 changes: 31 additions & 28 deletions cif_rstr.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -10,9 +10,9 @@
# #
##############################################################################

data_CIF_RSTR
data_CIF_RESTR

_dictionary.title CIF_RSTR
_dictionary.title CIF_RESTR
_dictionary.class Instance
_dictionary.version 3.1.1
_dictionary.date 2026-01-27
Expand Down Expand Up @@ -77,20 +77,20 @@ cif_rstr.dic
_atom_site_restraints
;

save_CIF_RSTR_HEAD
save_CIF_RESTR_HEAD

_definition.id CIF_RSTR_HEAD
_definition.id CIF_RESTR_HEAD
_definition.scope Category
_definition.class Head
_definition.update 2025-11-24
_description.text
;
The CIF_RSTR_HEAD category is the top-level category for all categories
in the CIF_RSTR dictionary. Definitions in this dictionary are used to
The CIF_RESTR_HEAD category is the top-level category for all categories
in the CIF_RESTR dictionary. Definitions in this dictionary are used to
restrain and constrain crystallographic parameters.
;
_name.category_id CIF_RSTR
_name.object_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR
_name.object_id CIF_RESTR_HEAD

_import.get
[
Expand All @@ -110,7 +110,7 @@ save_RESTR
This category is for describing restraints that cannot be
described elsewhere.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR

save_
Expand Down Expand Up @@ -146,7 +146,7 @@ save_RESTR_ANGLE
Items in this category define angles that were restrained
in the final refinement. Atom 2 is at the apex of the angle.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_ANGLE
loop_
_category_key.name
Expand Down Expand Up @@ -325,7 +325,7 @@ save_RESTR_DISTANCE
This category describes restraints applied to
distances during the final refinement.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_DISTANCE
loop_
_category_key.name
Expand Down Expand Up @@ -477,7 +477,7 @@ save_RESTR_DISTANCE_MIN
expressions for a function designed to prevent two atoms
occupying the same location.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_DISTANCE_MIN
loop_
_category_key.name
Expand Down Expand Up @@ -741,7 +741,7 @@ save_RESTR_EQUAL_ANGLE
that are restrained to be equal in the final refinement.
_atom_site_label_2 is at the apex of the angle.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_EQUAL_ANGLE
loop_
_category_key.name
Expand Down Expand Up @@ -873,7 +873,7 @@ save_RESTR_EQUAL_ANGLE_CLASS
for each class of angles that are restrained to be equal
in the final refinement.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_EQUAL_ANGLE_CLASS
_category_key.name '_restr_equal_angle_class.class_id'

Expand Down Expand Up @@ -1022,7 +1022,7 @@ save_RESTR_EQUAL_DISTANCE
Items in this category list the atoms defining the distances
that are restrained to be equal in the final refinement.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_EQUAL_DISTANCE
loop_
_category_key.name
Expand Down Expand Up @@ -1129,7 +1129,7 @@ save_RESTR_EQUAL_DISTANCE_CLASS
for each class of distances that are restrained to be equal
in the final refinement.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_EQUAL_DISTANCE_CLASS
_category_key.name '_restr_equal_distance_class.class_id'

Expand Down Expand Up @@ -1281,7 +1281,7 @@ save_RESTR_EQUAL_TORSION
the plane defined by atoms 2, 3 and 4.

;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_EQUAL_TORSION
loop_
_category_key.name
Expand Down Expand Up @@ -1438,7 +1438,7 @@ save_RESTR_EQUAL_TORSION_CLASS
angles for each class of torsion angles that are restrained
to be equal in the final refinement.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_EQUAL_TORSION_CLASS
_category_key.name '_restr_equal_torsion_class.class_id'

Expand Down Expand Up @@ -1597,7 +1597,7 @@ save_RESTR_PARAMETER
first defines the atoms in each sum (class) and the
second describes the properties of the class.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_PARAMETER
_category_key.name '_restr_parameter.id'

Expand Down Expand Up @@ -1699,7 +1699,7 @@ save_RESTR_PARAMETER_CLASS
atoms in each sum (class) and the second describes the
properties of the class.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_PARAMETER_CLASS
_category_key.name '_restr_parameter_class.class_id'

Expand Down Expand Up @@ -1824,7 +1824,7 @@ save_RESTR_PLANE
Items in this category define the atoms that make up
each class of plane.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_PLANE
_category_key.name '_restr_plane.id'

Expand Down Expand Up @@ -1979,7 +1979,7 @@ save_RESTR_PLANE_CLASS
the different groups of atoms that are restrained
to form a plane.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_PLANE_CLASS
_category_key.name '_restr_plane_class.class_id'

Expand Down Expand Up @@ -2124,7 +2124,7 @@ save_RESTR_RIGID_BODY
RESTR_RIGID_BODY_CLASS, permits a description
of each rigid body to be given in a *_details item.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_RIGID_BODY
_category_key.name '_restr_rigid_body.id'

Expand Down Expand Up @@ -2233,7 +2233,7 @@ save_RESTR_RIGID_BODY_CLASS
Items in this category give details of the different rigid
bodies as defined by _restr_rigid_body.class_id
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_RIGID_BODY_CLASS
_category_key.name '_restr_rigid_body_class.class_id'

Expand Down Expand Up @@ -2290,7 +2290,7 @@ save_RESTR_TORSION
angle between the plane defined by atoms 1, 2 and 3, and
the plane defined by atoms 2, 3 and 4.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_TORSION
loop_
_category_key.name
Expand Down Expand Up @@ -2495,7 +2495,7 @@ save_RESTR_U_ISO
atomic displacement isotropic within the range of the
weighting parameter. It corresponds to SHELX ISO.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_U_ISO
_category_key.name '_restr_U_iso.atom_site_label'

Expand Down Expand Up @@ -2557,7 +2557,7 @@ save_RESTR_U_RIGID
within a certain *_target_weight_param along the
direction of the vector joining the atoms.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_U_RIGID
loop_
_category_key.name
Expand Down Expand Up @@ -2713,7 +2713,7 @@ save_RESTR_U_SIMILAR
of the weighting parameter.
This is the same as SHELX SIMU.
;
_name.category_id CIF_RSTR_HEAD
_name.category_id CIF_RESTR_HEAD
_name.object_id RESTR_U_SIMILAR
loop_
_category_key.name
Expand Down Expand Up @@ -2857,4 +2857,7 @@ save_
RESTR_EQUAL_ANGLE_CLASS, RESTR_EQUAL_DISTANCE_CLASS and
RESTR_EQUAL_TORSION_CLASS as these are true statistical e.s.d.s.
Changed their _type.source to 'Derived' (bm).

Revised Head category name and _dictionary.namespace as agreed in
COMCIFS harmonisation project. (bm)
;