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

Jump to bottom

Add units to templ_enum.cif #396

Merged
merged 7 commits into from
Jun 28, 2023
Merged

Add units to templ_enum.cif #396

Show file tree
Hide file tree
Changes from 6 commits
Commits
Show all changes
7 commits
Select commit Hold shift + click to select a range
2a312b8
Add _units.code to the length_neutron save frame.
vaitkus May 15, 2023
d45efc3
add more units to the enumerations
rowlesmr Jun 3, 2023
1ac6c17
Merge branch 'master' into add-units-to-temp-enum
vaitkus Jun 26, 2023
581145a
Update import statements to replace duplicate items.
vaitkus Jun 26, 2023
8eca8e8
Update the units in several save frames.
vaitkus Jun 26, 2023
adc220d
Merge branch 'master' into add-units-to-temp-enum
vaitkus Jun 28, 2023
dc9e698
Remove units from cif_core.dic in favour of those in templ_enum.cif.
vaitkus Jun 28, 2023
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
44 changes: 23 additions & 21 deletions cif_core.dic
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -23931,7 +23931,8 @@ save_atom_type.atomic_mass
_enumeration.def_index_id '_atom_type.symbol'
_units.code dalton

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

save_

Expand All @@ -23954,7 +23955,7 @@ save_atom_type.atomic_number
_units.code none

_import.get
[{'file':templ_enum.cif 'save':atomic_number}]
[{'dupl':replace 'file':templ_enum.cif 'save':atomic_number}]

save_

Expand Down Expand Up @@ -24028,7 +24029,7 @@ save_atom_type.electron_count
_units.code none

_import.get
[{'file':templ_enum.cif 'save':electron_count}]
[{'dupl':replace 'file':templ_enum.cif 'save':electron_count}]

save_

Expand Down Expand Up @@ -24177,7 +24178,8 @@ save_atom_type.radius_bond
_enumeration.def_index_id '_atom_type.symbol'
_units.code angstroms

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

save_

Expand Down Expand Up @@ -24268,7 +24270,7 @@ save_atom_type_scat.cromer_mann_a1
_import.get
[
{'file':templ_attr.cif 'save':cromer_mann_coeff}
{'file':templ_enum.cif 'save':cromer_mann_a1}
{'dupl':replace 'file':templ_enum.cif 'save':cromer_mann_a1}
]

save_
Expand All @@ -24289,7 +24291,7 @@ save_atom_type_scat.cromer_mann_a2
_import.get
[
{'file':templ_attr.cif 'save':cromer_mann_coeff}
{'file':templ_enum.cif 'save':cromer_mann_a2}
{'dupl':replace 'file':templ_enum.cif 'save':cromer_mann_a2}
]

save_
Expand All @@ -24310,7 +24312,7 @@ save_atom_type_scat.cromer_mann_a3
_import.get
[
{'file':templ_attr.cif 'save':cromer_mann_coeff}
{'file':templ_enum.cif 'save':cromer_mann_a3}
{'dupl':replace 'file':templ_enum.cif 'save':cromer_mann_a3}
]

save_
Expand All @@ -24331,7 +24333,7 @@ save_atom_type_scat.cromer_mann_a4
_import.get
[
{'file':templ_attr.cif 'save':cromer_mann_coeff}
{'file':templ_enum.cif 'save':cromer_mann_a4}
{'dupl':replace 'file':templ_enum.cif 'save':cromer_mann_a4}
]

save_
Expand All @@ -24352,7 +24354,7 @@ save_atom_type_scat.cromer_mann_b1
_import.get
[
{'file':templ_attr.cif 'save':cromer_mann_coeff}
{'file':templ_enum.cif 'save':cromer_mann_b1}
{'dupl':replace 'file':templ_enum.cif 'save':cromer_mann_b1}
]

save_
Expand All @@ -24373,7 +24375,7 @@ save_atom_type_scat.cromer_mann_b2
_import.get
[
{'file':templ_attr.cif 'save':cromer_mann_coeff}
{'file':templ_enum.cif 'save':cromer_mann_b2}
{'dupl':replace 'file':templ_enum.cif 'save':cromer_mann_b2}
]

save_
Expand All @@ -24394,7 +24396,7 @@ save_atom_type_scat.cromer_mann_b3
_import.get
[
{'file':templ_attr.cif 'save':cromer_mann_coeff}
{'file':templ_enum.cif 'save':cromer_mann_b3}
{'dupl':replace 'file':templ_enum.cif 'save':cromer_mann_b3}
]

save_
Expand All @@ -24415,7 +24417,7 @@ save_atom_type_scat.cromer_mann_b4
_import.get
[
{'file':templ_attr.cif 'save':cromer_mann_coeff}
{'file':templ_enum.cif 'save':cromer_mann_b4}
{'dupl':replace 'file':templ_enum.cif 'save':cromer_mann_b4}
]

save_
Expand All @@ -24436,7 +24438,7 @@ save_atom_type_scat.cromer_mann_c
_import.get
[
{'file':templ_attr.cif 'save':cromer_mann_coeff}
{'file':templ_enum.cif 'save':cromer_mann_c}
{'dupl':replace 'file':templ_enum.cif 'save':cromer_mann_c}
]

save_
Expand Down Expand Up @@ -24558,7 +24560,7 @@ save_atom_type_scat.dispersion_imag_cu
_units.code none

_import.get
[{'file':templ_enum.cif 'save':dispersion_imag_cu}]
[{'dupl':replace 'file':templ_enum.cif 'save':dispersion_imag_cu}]

save_

Expand All @@ -24581,7 +24583,7 @@ save_atom_type_scat.dispersion_imag_mo
_units.code none

_import.get
[{'file':templ_enum.cif 'save':dispersion_imag_mo}]
[{'dupl':replace 'file':templ_enum.cif 'save':dispersion_imag_mo}]

save_

Expand Down Expand Up @@ -24639,7 +24641,7 @@ save_atom_type_scat.dispersion_real_cu
_units.code none

_import.get
[{'file':templ_enum.cif 'save':dispersion_real_cu}]
[{'dupl':replace 'file':templ_enum.cif 'save':dispersion_real_cu}]

save_

Expand All @@ -24662,7 +24664,7 @@ save_atom_type_scat.dispersion_real_mo
_units.code none

_import.get
[{'file':templ_enum.cif 'save':dispersion_real_mo}]
[{'dupl':replace 'file':templ_enum.cif 'save':dispersion_real_mo}]

save_

Expand Down Expand Up @@ -24878,7 +24880,7 @@ save_atom_type_scat.hi_ang_fox_c0
_import.get
[
{'file':templ_attr.cif 'save':hi_ang_fox_coeffs}
{'file':templ_enum.cif 'save':hi_ang_fox_c0}
{'dupl':replace 'file':templ_enum.cif 'save':hi_ang_fox_c0}
]

save_
Expand All @@ -24893,7 +24895,7 @@ save_atom_type_scat.hi_ang_fox_c1
_import.get
[
{'file':templ_attr.cif 'save':hi_ang_fox_coeffs}
{'file':templ_enum.cif 'save':hi_ang_fox_c1}
{'dupl':replace 'file':templ_enum.cif 'save':hi_ang_fox_c1}
]

save_
Expand All @@ -24908,7 +24910,7 @@ save_atom_type_scat.hi_ang_fox_c2
_import.get
[
{'file':templ_attr.cif 'save':hi_ang_fox_coeffs}
{'file':templ_enum.cif 'save':hi_ang_fox_c2}
{'dupl':replace 'file':templ_enum.cif 'save':hi_ang_fox_c2}
]

save_
Expand All @@ -24923,7 +24925,7 @@ save_atom_type_scat.hi_ang_fox_c3
_import.get
[
{'file':templ_attr.cif 'save':hi_ang_fox_coeffs}
{'file':templ_enum.cif 'save':hi_ang_fox_c3}
{'dupl':replace 'file':templ_enum.cif 'save':hi_ang_fox_c3}
]

save_
Expand Down
46 changes: 45 additions & 1 deletion templ_enum.cif
View file
Open in desktop
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