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Create ATOM_SCAT_VERSUS_STOL category (#371)
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* revert _atom_type_scat.versus_stol_list to DDL1-type definition
* add `ATOM_SCAT_VERSUS_STOL`
* Express stol in definitions using proper unicode symbols.
* Change parent category from ATOM_TYPE to ATOM.
* Deprecate the _atom_type_scat.versus_stol_list data item.
---------

Co-authored-by: Antanas Vaitkus <antanas.vaitkus90@gmail.com>
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@rowlesmr @vaitkus
rowlesmr and vaitkus committed Jul 6, 2023
1 parent cf6e200 commit a8b8cb0
Showing 1 changed file with 150 additions and 12 deletions.
162 changes: 150 additions & 12 deletions cif_core.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ data_CORE_DIC
_dictionary.title CORE_DIC
_dictionary.class Instance
_dictionary.version 3.3.0
_dictionary.date 2023-07-01
_dictionary.date 2023-07-05
_dictionary.uri
https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic
_dictionary.ddl_conformance 4.2.0
Expand Down Expand Up @@ -20438,6 +20438,129 @@ save_atom_analytical_source.technique

save_

save_ATOM_SCAT_VERSUS_STOL

_definition.id ATOM_SCAT_VERSUS_STOL
_definition.scope Category
_definition.class Loop
_definition.update 2023-07-05
_description.text
;
The CATEGORY of data items used to list atomic scattering factor values for
use in crystallographic structure studies.
;
_name.category_id ATOM
_name.object_id ATOM_SCAT_VERSUS_STOL

loop_
_category_key.name
'_atom_scat_versus_stol.atom_type'
'_atom_scat_versus_stol.stol_value'

_description_example.case
;
loop_
_atom_scat_versus_stol.atom_type
_atom_scat_versus_stol.stol_value
_atom_scat_versus_stol.scat_value
Ac 0.00 89.00000
Ac 0.01 88.91457
Ac 0.02 88.66288
#...
Ac 4.00 8.24987
Ac 5.00 5.98858
Ac 6.00 4.90623
O 0.00 8.00000
O 0.01 7.99171
O 0.02 7.96693
#...
O 4.00 0.13431
O 5.00 0.06740
O 6.00 0.03670
;
_description_example.detail
;
A listing of the scattering factors for Ac and O in the range
(0, 6.00) reciprocal angstroms.
;
save_

save_atom_scat_versus_stol.atom_type

_definition.id '_atom_scat_versus_stol.atom_type'
_definition.update 2023-07-05
_description.text
;
The identity of the atom specie(s) representing this atom type.
See _atom_type.symbol for further details.
;
_name.category_id atom_scat_versus_stol
_name.object_id atom_type
_name.linked_item_id '_atom_type.symbol'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Word

save_

save_atom_scat_versus_stol.scat_value

_definition.id '_atom_scat_versus_stol.scat_value'
_definition.update 2023-07-05
_description.text
;
The value of the scattering factor of a particular atom type at a particular
stol value.
;
_name.category_id atom_scat_versus_stol
_name.object_id scat_value
_type.purpose Measurand
_type.source Assigned
_type.container Single
_type.contents Real
_units.code electrons

save_

save_atom_scat_versus_stol.scat_value_su

_definition.id '_atom_scat_versus_stol.scat_value_su'
_definition.update 2023-07-05
_description.text
;
Standard uncertainty of _atom_scat_versus_stol.scat_value.
;
_name.category_id atom_scat_versus_stol
_name.object_id scat_value_su
_name.linked_item_id '_atom_scat_versus_stol.scat_value'
_units.code electrons

_import.get [{'file':templ_attr.cif 'save':general_su}]

save_

save_atom_scat_versus_stol.stol_value

_definition.id '_atom_scat_versus_stol.stol_value'
_definition.update 2023-07-05
_description.text
;
The value of sin(θ)/λ (sin theta over lambda, stol) to which the
accompanying atom symbol and scattering factor value correspond to.

A regularly spaced grid is strongly recommended.
;
_name.category_id atom_scat_versus_stol
_name.object_id stol_value
_type.purpose Number
_type.source Assigned
_type.container Single
_type.contents Real
_units.code reciprocal_angstroms

save_

save_ATOM_SITE

_definition.id ATOM_SITE
Expand Down Expand Up @@ -25100,26 +25223,34 @@ save_atom_type_scat.versus_stol_list

_definition.id '_atom_type_scat.versus_stol_list'

loop_
_definition_replaced.id
_definition_replaced.by
1 '_atom_scat_versus_stol.atom_type'
2 '_atom_scat_versus_stol.stol_value'
3 '_atom_scat_versus_stol.scat_value'

loop_
_alias.definition_id
'_atom_type_scat_versus_stol_list'
'_atom_type.scat_versus_stol_list'

_definition.update 2013-04-17
_definition.update 2023-07-05
_description.text
;
List of scattering factors as a function of sin(θ)/λ.
List has the form [[<stol value 1> <scatfac 1>] [<stol value 2> <scatfac
2>] ....] in increments of 0.01, increasing from 0.0.
Deprecated. Data items from the ATOM_SCAT_VERSUS_STOL category should be
used instead of this item.

A table of scattering factors as a function of sin(θ)/λ (sin theta over
lambda, stol). This table should be well-commented to indicate the items
present. Regularly formatted lists are strongly recommended.
;
_name.category_id atom_type_scat
_name.object_id versus_stol_list
_type.purpose Number
_type.source Assigned
_type.container Array
_type.dimension '[]'
_type.contents Real
_units.code none
_type.purpose Describe
_type.source Recorded
_type.container Single
_type.contents Text

save_

Expand Down Expand Up @@ -27542,7 +27673,7 @@ save_
Changed the purpose of the _diffrn_radiation_wavelength.id data item
from 'Encode' to 'Key'.
;
3.3.0 2023-07-01
3.3.0 2023-07-05
;
# Please update the date above and describe the change below until
# ready for the next release
Expand Down Expand Up @@ -27577,4 +27708,11 @@ save_

Redefined _exptl_absorpt.coefficient_mu as a derived measurand item.
Added the _exptl_absorpt.coefficient_mu_su data item.

Reverted _atom_type_scat.versus_stol_list to a text-type to regain
compatibility with DDL1 dictionary.

Added ATOM_SCAT_VERSUS_STOL to allow for the explicit listing of
scattering factor values with respect to sin theta over lambda.
Deprecated the _atom_type_scat.versus_stol_list data item.
;

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