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Merge pull request #396 from vaitkus/add-units-to-temp-enum
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Add units to templ_enum.cif
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@vaitkus
vaitkus committed Jun 28, 2023
2 parents dd24a6c + dc9e698 commit c136047
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Showing 2 changed files with 45 additions and 22 deletions.
21 changes: 0 additions & 21 deletions cif_core.dic
View file
Original file line number Diff line number Diff line change
Expand Up @@ -23929,7 +23929,6 @@ save_atom_type.atomic_mass
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.symbol'
_units.code dalton

_import.get [{'file':templ_enum.cif 'save':atomic_mass}]

Expand All @@ -23951,7 +23950,6 @@ save_atom_type.atomic_number
_type.contents Integer
_enumeration.range 1:
_enumeration.def_index_id '_atom_type.element_symbol'
_units.code none

_import.get
[{'file':templ_enum.cif 'save':atomic_number}]
Expand Down Expand Up @@ -24025,7 +24023,6 @@ save_atom_type.electron_count
_type.contents Integer
_enumeration.range 1:
_enumeration.def_index_id '_atom_type.symbol'
_units.code none

_import.get
[{'file':templ_enum.cif 'save':electron_count}]
Expand Down Expand Up @@ -24175,7 +24172,6 @@ save_atom_type.radius_bond
_type.contents Real
_enumeration.range 0.0:5.0
_enumeration.def_index_id '_atom_type.symbol'
_units.code angstroms

_import.get [{'file':templ_enum.cif 'save':radius_bond}]

Expand Down Expand Up @@ -24263,7 +24259,6 @@ save_atom_type_scat.cromer_mann_a1

_name.category_id atom_type_scat
_name.object_id Cromer_Mann_a1
_units.code none

_import.get
[
Expand All @@ -24284,7 +24279,6 @@ save_atom_type_scat.cromer_mann_a2

_name.category_id atom_type_scat
_name.object_id Cromer_Mann_a2
_units.code none

_import.get
[
Expand All @@ -24305,7 +24299,6 @@ save_atom_type_scat.cromer_mann_a3

_name.category_id atom_type_scat
_name.object_id Cromer_Mann_a3
_units.code none

_import.get
[
Expand All @@ -24326,7 +24319,6 @@ save_atom_type_scat.cromer_mann_a4

_name.category_id atom_type_scat
_name.object_id Cromer_Mann_a4
_units.code none

_import.get
[
Expand All @@ -24347,7 +24339,6 @@ save_atom_type_scat.cromer_mann_b1

_name.category_id atom_type_scat
_name.object_id Cromer_Mann_b1
_units.code angstrom_squared

_import.get
[
Expand All @@ -24368,7 +24359,6 @@ save_atom_type_scat.cromer_mann_b2

_name.category_id atom_type_scat
_name.object_id Cromer_Mann_b2
_units.code angstrom_squared

_import.get
[
Expand All @@ -24389,7 +24379,6 @@ save_atom_type_scat.cromer_mann_b3

_name.category_id atom_type_scat
_name.object_id Cromer_Mann_b3
_units.code angstrom_squared

_import.get
[
Expand All @@ -24410,7 +24399,6 @@ save_atom_type_scat.cromer_mann_b4

_name.category_id atom_type_scat
_name.object_id Cromer_Mann_b4
_units.code angstrom_squared

_import.get
[
Expand All @@ -24431,7 +24419,6 @@ save_atom_type_scat.cromer_mann_c

_name.category_id atom_type_scat
_name.object_id Cromer_Mann_c
_units.code none

_import.get
[
Expand Down Expand Up @@ -24555,7 +24542,6 @@ save_atom_type_scat.dispersion_imag_cu
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.element_symbol'
_units.code none

_import.get
[{'file':templ_enum.cif 'save':dispersion_imag_cu}]
Expand All @@ -24578,7 +24564,6 @@ save_atom_type_scat.dispersion_imag_mo
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.element_symbol'
_units.code none

_import.get
[{'file':templ_enum.cif 'save':dispersion_imag_mo}]
Expand Down Expand Up @@ -24636,7 +24621,6 @@ save_atom_type_scat.dispersion_real_cu
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.element_symbol'
_units.code none

_import.get
[{'file':templ_enum.cif 'save':dispersion_real_cu}]
Expand All @@ -24659,7 +24643,6 @@ save_atom_type_scat.dispersion_real_mo
_type.container Single
_type.contents Real
_enumeration.def_index_id '_atom_type.element_symbol'
_units.code none

_import.get
[{'file':templ_enum.cif 'save':dispersion_real_mo}]
Expand Down Expand Up @@ -24873,7 +24856,6 @@ save_atom_type_scat.hi_ang_fox_c0
_definition.id '_atom_type_scat.hi_ang_Fox_c0'
_name.category_id atom_type_scat
_name.object_id hi_ang_Fox_c0
_units.code none

_import.get
[
Expand All @@ -24888,7 +24870,6 @@ save_atom_type_scat.hi_ang_fox_c1
_definition.id '_atom_type_scat.hi_ang_Fox_c1'
_name.category_id atom_type_scat
_name.object_id hi_ang_Fox_c1
_units.code angstroms

_import.get
[
Expand All @@ -24903,7 +24884,6 @@ save_atom_type_scat.hi_ang_fox_c2
_definition.id '_atom_type_scat.hi_ang_Fox_c2'
_name.category_id atom_type_scat
_name.object_id hi_ang_Fox_c2
_units.code angstrom_squared

_import.get
[
Expand All @@ -24918,7 +24898,6 @@ save_atom_type_scat.hi_ang_fox_c3
_definition.id '_atom_type_scat.hi_ang_Fox_c3'
_name.category_id atom_type_scat
_name.object_id hi_ang_Fox_c3
_units.code angstrom_cubed

_import.get
[
Expand Down
46 changes: 45 additions & 1 deletion templ_enum.cif
View file
Original file line number Diff line number Diff line change
Expand Up @@ -873,6 +873,8 @@ save_units_code

save_atomic_number

_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -906,6 +908,8 @@ save_

save_electron_count

_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1006,6 +1010,8 @@ save_ion_to_element

save_atomic_mass

_units.code dalton

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1056,6 +1062,8 @@ save_atomic_mass

save_radius_bond

_units.code angstroms

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1106,6 +1114,8 @@ save_radius_bond

save_length_neutron

_units.code femtometres

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1156,6 +1166,8 @@ save_length_neutron

save_dispersion_real_cu

_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1184,6 +1196,8 @@ save_

save_dispersion_imag_cu

_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1212,6 +1226,8 @@ save_

save_dispersion_real_mo

_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1240,6 +1256,8 @@ save_

save_dispersion_imag_mo

_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1269,6 +1287,8 @@ save_

save_cromer_mann_a1

_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1319,6 +1339,8 @@ save_cromer_mann_a1

save_cromer_mann_b1

_units.code angstrom_squared

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1369,6 +1391,8 @@ save_cromer_mann_b1

save_cromer_mann_a2

_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1419,6 +1443,8 @@ save_cromer_mann_a2

save_cromer_mann_b2

_units.code angstrom_squared

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1469,6 +1495,8 @@ save_cromer_mann_b2

save_cromer_mann_a3

_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1519,6 +1547,8 @@ save_cromer_mann_a3

save_cromer_mann_b3

_units.code angstrom_squared

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1569,7 +1599,9 @@ save_cromer_mann_b3

save_cromer_mann_a4

loop_
_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
H .04081 D .04081 H1- .116973 He 0.178 Li .4653
Expand Down Expand Up @@ -1619,6 +1651,8 @@ save_cromer_mann_a4

save_cromer_mann_b4

_units.code angstrom_squared

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1669,6 +1703,8 @@ save_cromer_mann_b4

save_cromer_mann_c

_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1719,6 +1755,8 @@ save_cromer_mann_c

save_hi_ang_fox_c0

_units.code none

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1769,6 +1807,8 @@ save_hi_ang_fox_c0

save_hi_ang_fox_c1

_units.code angstroms

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1819,6 +1859,8 @@ save_hi_ang_fox_c1

save_hi_ang_fox_c2

_units.code angstrom_squared

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down Expand Up @@ -1869,6 +1911,8 @@ save_hi_ang_fox_c2

save_hi_ang_fox_c3

_units.code angstrom_cubed

loop_
_enumeration_default.index
_enumeration_default.value
Expand Down

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