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Make _atom_type.element_symbol the enumeration default on some data items #404

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merged 14 commits into from
Jun 5, 2023
Merged

Make _atom_type.element_symbol the enumeration default on some data items #404

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f4d4d40
rekey atomic_number
rowlesmr Jun 1, 2023
8b31fc8
rekey atomic_mass
rowlesmr Jun 1, 2023
759c429
rekeyed dispersion_real|imag_cu
rowlesmr Jun 1, 2023
22da093
rekeyed dispersion_real|imag_mo
rowlesmr Jun 1, 2023
08b4ddb
update update date dates
rowlesmr Jun 1, 2023
3a77dfb
removed wrongly committed file
rowlesmr Jun 1, 2023
52e7854
Merge branch 'COMCIFS:master' into rekey-some-tempenum-defaults
rowlesmr Jun 1, 2023
83dd2af
updated update date date
rowlesmr Jun 1, 2023
4229caf
Revert "rekey atomic_mass"
rowlesmr Jun 2, 2023
050ef71
Correct the udpate list
rowlesmr Jun 4, 2023
fc66631
Update cif_core.dicRevert atomicmass update date
rowlesmr Jun 4, 2023
a46a09f
Correct udpate description
rowlesmr Jun 4, 2023
eb183b7
Merge branch 'master' into rekey-some-tempenum-defaults
rowlesmr Jun 4, 2023
8af0585
Merge branch 'master' into rekey-some-tempenum-defaults
jamesrhester Jun 5, 2023
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33 changes: 19 additions & 14 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 2023-05-22
_dictionary.date 2023-06-01
_dictionary.uri
https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic
_dictionary.ddl_conformance 4.1.0
Expand Down Expand Up @@ -23799,7 +23799,7 @@ save_
save_atom_type.atomic_mass

_definition.id '_atom_type.atomic_mass'
_definition.update 2012-11-20
_definition.update 2023-06-01
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_description.text
;
Mass of this atom type.
Expand All @@ -23810,7 +23810,7 @@ save_atom_type.atomic_mass
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.symbol'
_enumeration.def_index_id '_atom_type.element_symbol'
_units.code dalton

_import.get [{'file':templ_enum.cif 'save':atomic_mass}]
Expand All @@ -23820,7 +23820,7 @@ save_
save_atom_type.atomic_number

_definition.id '_atom_type.atomic_number'
_definition.update 2021-03-01
_definition.update 2023-06-01
_description.text
;
Atomic number of this atom type.
Expand All @@ -23832,7 +23832,7 @@ save_atom_type.atomic_number
_type.container Single
_type.contents Integer
_enumeration.range 1:
_enumeration.def_index_id '_atom_type.symbol'
_enumeration.def_index_id '_atom_type.element_symbol'
_units.code none

_import.get
Expand Down Expand Up @@ -24415,7 +24415,7 @@ save_
save_atom_type_scat.dispersion_imag_cu

_definition.id '_atom_type_scat.dispersion_imag_Cu'
_definition.update 2021-09-24
_definition.update 2023-06-01
_description.text
;
The imaginary component of the anomalous dispersion scattering factors
Expand All @@ -24427,7 +24427,7 @@ save_atom_type_scat.dispersion_imag_cu
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.symbol'
_enumeration.def_index_id '_atom_type.element_symbol'
_units.code none

_import.get
Expand All @@ -24438,7 +24438,7 @@ save_
save_atom_type_scat.dispersion_imag_mo

_definition.id '_atom_type_scat.dispersion_imag_Mo'
_definition.update 2021-09-24
_definition.update 2023-06-01
_description.text
;
The imaginary component of the anomalous dispersion scattering factors
Expand All @@ -24450,7 +24450,7 @@ save_atom_type_scat.dispersion_imag_mo
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.symbol'
_enumeration.def_index_id '_atom_type.element_symbol'
_units.code none

_import.get
Expand Down Expand Up @@ -24496,7 +24496,7 @@ save_
save_atom_type_scat.dispersion_real_cu

_definition.id '_atom_type_scat.dispersion_real_Cu'
_definition.update 2021-09-24
_definition.update 2023-06-01
_description.text
;
The real component of the anomalous dispersion scattering factors
Expand All @@ -24508,7 +24508,7 @@ save_atom_type_scat.dispersion_real_cu
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.symbol'
_enumeration.def_index_id '_atom_type.element_symbol'
_units.code none

_import.get
Expand All @@ -24519,7 +24519,7 @@ save_
save_atom_type_scat.dispersion_real_mo

_definition.id '_atom_type_scat.dispersion_real_Mo'
_definition.update 2021-09-24
_definition.update 2023-06-01
_description.text
;
The real component of the anomalous dispersion scattering factors
Expand All @@ -24531,7 +24531,7 @@ save_atom_type_scat.dispersion_real_mo
_type.source Assigned
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.symbol'
_enumeration.def_index_id '_atom_type.element_symbol'
_units.code none

_import.get
Expand Down Expand Up @@ -27430,7 +27430,7 @@ save_
inv_Mott_Bethe_coefs to allow for an arbitrary number of coefficients in
the definition of form factors.
;
3.3.0 2023-05-22
3.3.0 2023-06-01
;
# Please update the date above and describe the change below until
# ready for the next release
Expand All @@ -27439,4 +27439,9 @@ save_
method.

Added _atom_type.mass_number to record specific isotope identities.

Changed enumeration of _atom_type.atomic_number, _atom_type.atomic_mass,
_atom_type_scat.dispersion_real_Cu, _atom_type_scat.dispersion_imag_Cu,
_atom_type_scat.dispersion_real_Mo, _atom_type_scat.dispersion_imag_Mo
to be defaulted on _atom_type.element_symbol.
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