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Update dREL evaluation method of the ATOM_TYPE category. (#451)
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The list of atom types should come from the `_atom_site.type_symbol` entry.
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vaitkus authored Jul 14, 2023
1 parent 9463414 commit 02b65fa
Showing 1 changed file with 4 additions and 2 deletions.
6 changes: 4 additions & 2 deletions cif_core.dic
Original file line number Diff line number Diff line change
Expand Up @@ -24141,7 +24141,7 @@ save_ATOM_TYPE
_definition.id ATOM_TYPE
_definition.scope Category
_definition.class Loop
_definition.update 2021-06-29
_definition.update 2023-07-13
_description.text
;
The CATEGORY of data items used to describe atomic type information
Expand All @@ -24156,7 +24156,7 @@ save_ATOM_TYPE
typelist = List()

Loop a as atom_site {
type = AtomType ( a.label )
type = a.type_symbol
If( type not in typelist ) typelist ++= type
}
For type in typelist {
Expand Down Expand Up @@ -27894,4 +27894,6 @@ save_
Deprecated the _atom_type_scat.versus_stol_list data item.

Changed the _type.source attribute of all SU data items to 'Related'.

Updated dREL evaluation method of the ATOM_TYPE category.
;

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