From d3b8705b686a19d0cb3b9d84fb2b0cf586419829 Mon Sep 17 00:00:00 2001 From: Brian McMahon Date: Tue, 27 Jan 2026 12:47:45 +0000 Subject: [PATCH] Revised Head category name and _dictionary.namespace (RSTR->RESTR) --- cif_rstr.dic | 59 +++++++++++++++++++++++++++------------------------- 1 file changed, 31 insertions(+), 28 deletions(-) diff --git a/cif_rstr.dic b/cif_rstr.dic index ccfec4f..b1dc3db 100644 --- a/cif_rstr.dic +++ b/cif_rstr.dic @@ -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 @@ -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 [ @@ -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_ @@ -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 @@ -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 @@ -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 @@ -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 @@ -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' @@ -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 @@ -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' @@ -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 @@ -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' @@ -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' @@ -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' @@ -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' @@ -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' @@ -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' @@ -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' @@ -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 @@ -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' @@ -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 @@ -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 @@ -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) ;