Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Rename dictionary and head category #82

Open
wants to merge 2 commits into
base: main
Choose a base branch
from
+38 −27
Open

Rename dictionary and head category #82

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
95186d0
Rename the dictionary to 'CIF_TOPO' and head category to 'CIF_TOPO_HE…
vaitkus May 20, 2024
903ac2c
Updated version number.
vaitkus May 20, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
65 changes: 38 additions & 27 deletions Topology.dic
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -5,34 +5,36 @@
# #
################################################################################

data_TOPOLOGY_CIF
data_CIF_TOPO

_dictionary.title TOPOLOGY_CIF
_dictionary.title CIF_TOPO
_dictionary.class Instance
_dictionary.version 0.9.6
_dictionary.date 2024-05-15
_dictionary.version 0.9.7
_dictionary.date 2024-05-20
_dictionary.uri
https://raw.githubusercontent.com/COMCIFS/TopoCif/master/Topology.dic
https://raw.githubusercontent.com/COMCIFS/TopoCif/main/Topology.dic
_dictionary.ddl_conformance 4.1.0
_dictionary.namespace CifCore
_description.text
;
The Topology CIF dictionary provides data items for describing crystal
The CIF_TOPO dictionary provides data items for describing crystal
structure topology.
;

save_TOPOLOGY
save_CIF_TOPO_HEAD

_definition.id TOPOLOGY
_definition.id CIF_TOPO_HEAD
_definition.scope Category
_definition.class Head
_definition.update 2024-05-15
_definition.update 2024-05-20
_description.text
;
This category is the parent of all categories in the dictionary.
The CIF_TOPO_HEAD category is the top-level category for all categories
in the CIF_TOPO dictionary. Head categories from other dictionaries are
reparented to this category.
;
_name.category_id TOPOLOGY_CIF
_name.object_id TOPOLOGY
_name.category_id CIF_TOPO
_name.object_id CIF_TOPO_HEAD

_import.get
[{'file':cif_core.dic 'mode':Full 'save':CIF_CORE_HEAD}]
Expand All @@ -44,15 +46,15 @@ save_TOPOL
_definition.id TOPOL
_definition.scope Category
_definition.class Set
_definition.update 2021-09-27
_definition.update 2024-05-20
_description.text
;
The TOPOL category covers data on connectivity
between atoms and structural groups and the
related structural properties as calculated from
the ATOM, CELL and SPACE_GROUP data.
;
_name.category_id TOPOLOGY
_name.category_id CIF_TOPO_HEAD
_name.object_id TOPOL

loop_
Expand Down Expand Up @@ -126,14 +128,14 @@ save_TOPOL_ATOM
_definition.id TOPOL_ATOM
_definition.scope Category
_definition.class Loop
_definition.update 2021-08-29
_definition.update 2024-05-20
_description.text
;
The TOPOL_ATOM category provides information on the atoms of the initial
structure that compose links or nodes of a net. The _topol_atom.atom_label
value must match a value for _atom_site.label.
;
_name.category_id TOPOLOGY
_name.category_id CIF_TOPO_HEAD
_name.object_id TOPOL_ATOM
_category_key.name '_topol_atom.id'

Expand Down Expand Up @@ -378,14 +380,14 @@ save_TOPOL_ENTANGL
_definition.id TOPOL_ENTANGL
_definition.scope Category
_definition.class Set
_definition.update 2018-01-30
_definition.update 2024-05-20
_description.text
;
The TOPOL_ENTANGL category describes entanglements in the
underlying net. This category is a placeholder for future development
of descriptions of entanglement.
;
_name.category_id TOPOLOGY
_name.category_id CIF_TOPO_HEAD
_name.object_id TOPOL_ENTANGL

save_
Expand All @@ -395,7 +397,7 @@ save_TOPOL_LINK
_definition.id TOPOL_LINK
_definition.scope Category
_definition.class Loop
_definition.update 2021-10-11
_definition.update 2024-05-20
_description.text
;
The TOPOL_LINK category describes the crystal structure
Expand All @@ -421,7 +423,7 @@ save_TOPOL_LINK
analysis of crystal structures. Acta Cryst. A62, 356-364,
DOI:10.1107/S0108767306025591.
;
_name.category_id TOPOLOGY
_name.category_id CIF_TOPO_HEAD
_name.object_id TOPOL_LINK
_category_key.name '_topol_link.id'

Expand Down Expand Up @@ -948,7 +950,7 @@ save_TOPOL_NET
_definition.id TOPOL_NET
_definition.scope Category
_definition.class Loop
_definition.update 2021-09-15
_definition.update 2024-05-20
_description.text
;
The TOPOL_NET category describes an atomic network or underlying net.
Expand All @@ -958,7 +960,7 @@ save_TOPOL_NET
J. Solid State Chem. 178, 2533-2554,
DOI:10.1016/j.jssc.2005.06.037.
;
_name.category_id TOPOLOGY
_name.category_id CIF_TOPO_HEAD
_name.object_id TOPOL_NET
_category_key.name '_topol_net.id'

Expand Down Expand Up @@ -1278,7 +1280,7 @@ save_TOPOL_NODE
_definition.id TOPOL_NODE
_definition.scope Category
_definition.class Loop
_definition.update 2021-09-15
_definition.update 2024-05-20
_description.text
;
The TOPOL_NODE category, along with TOPOL_ATOM, describes the topological
Expand All @@ -1297,7 +1299,7 @@ save_TOPOL_NODE
Reference: Blatov, V. A., O'Keeffe, M. & Proserpio, D. M. (2010).
Cryst. Eng. Comm. 12, 44-48, DOI:10.1039/B910671E.
;
_name.category_id TOPOLOGY
_name.category_id CIF_TOPO_HEAD
_name.object_id TOPOL_NODE
_category_key.name '_topol_node.id'

Expand Down Expand Up @@ -1673,7 +1675,7 @@ save_TOPOL_TILING
_definition.id TOPOL_TILING
_definition.scope Category
_definition.class Loop
_definition.update 2021-10-13
_definition.update 2024-05-20
_description.text
;
The TOPOL_TILING category describes the natural tiling
Expand All @@ -1692,7 +1694,7 @@ save_TOPOL_TILING
Proserpio D. M. (2007). Acta Cryst. A63, 418-425,
DOI:10.1107/S0108767307038287.
;
_name.category_id TOPOLOGY
_name.category_id CIF_TOPO_HEAD
_name.object_id TOPOL_TILING
_category_key.name '_topol_tiling.id'

Expand Down Expand Up @@ -2030,17 +2032,26 @@ save_

NOTE: all ^ should be that mark in the dictionary examples.
;
0.9.6 2024-05-15
0.9.6 2024-02-13
;
Updated the _topol_atom.atom_label, _topol_atom.symop_id,
_topol_link.symop_id_1 and _topol_link.symop_id_2 data items
to be compatible with the data items that they are linked to.
(A. Vaitkus)
;
0.9.7 2024-05-20
;
# Please update the date above and describe the change below until
# ready for the next release.

Changed the _type.source attribute of all SU data items to 'Related'.
(A. Vaitkus)

Updated the CIF_CORE dictionary import statement with the new Head
category name.
(A. Vaitkus)

Renamed the dictionary from 'TOPOLOGY_CIF' to 'CIF_TOPO'.
Renamed the head category from 'TOPOLOGY' to 'CIF_TOPO_HEAD'.
(A. Vaitkus)
;
Loading