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Merge branch 'COMCIFS:master' into rekey-some-tempenum-defaults
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@rowlesmr
rowlesmr committed Jun 1, 2023
2 parents 3a77dfb + cecb197 commit 52e7854
Showing 1 changed file with 266 additions and 1 deletion.
267 changes: 266 additions & 1 deletion cif_core.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -24564,6 +24564,179 @@ save_atom_type_scat.dispersion_source

save_

save_atom_type_scat.exponential_polynomial_coefs

_definition.id '_atom_type_scat.exponential_polynomial_coefs'
_definition.update 2023-04-09
_description.text
;
The set of polynomial coefficients for generating X-ray scattering factors:
[ a_0, a_1, ... , a_N ].

f(s; Z) = exp(Sum( a~i~ * s^i^), i=0:N))

where s = sin(theta)/lambda.
;
_name.category_id atom_type_scat
_name.object_id exponential_polynomial_coefs
_type.purpose Measurand
_type.source Derived
_type.container List
_type.dimension '[]'
_type.contents Real
_units.code none

save_

save_atom_type_scat.exponential_polynomial_coefs_su

_definition.id
'_atom_type_scat.exponential_polynomial_coefs_su'
_definition.update 2023-04-09
_description.text
;
Standard uncertainty of _atom_type_scat.exponential_polynomial_coefs.
;
_name.category_id atom_type_scat
_name.object_id exponential_polynomial_coefs_su
_name.linked_item_id '_atom_type_scat.exponential_polynomial_coefs'
_type.purpose SU
_type.source Derived
_type.container List
_type.contents Real
_units.code none

save_

save_atom_type_scat.exponential_polynomial_lower_limit

_definition.id
'_atom_type_scat.exponential_polynomial_lower_limit'
_definition.update 2023-04-09
_description.text
;
The inclusive lower limit of s for which the corresponding exponential
polynomial coefficients are valid.

See _atom_type_scat.exponential_polynomial_coefs.
;
_name.category_id atom_type_scat
_name.object_id exponential_polynomial_lower_limit
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_units.code reciprocal_angstroms

save_

save_atom_type_scat.exponential_polynomial_upper_limit

_definition.id
'_atom_type_scat.exponential_polynomial_upper_limit'
_definition.update 2023-04-09
_description.text
;
The exclusive upper limit of s for which the corresponding exponential
polynomial coefficients are valid.

See _atom_type_scat.exponential_polynomial_coefs.
;
_name.category_id atom_type_scat
_name.object_id exponential_polynomial_upper_limit
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_units.code reciprocal_angstroms

save_

save_atom_type_scat.gaussian_coefs

_definition.id '_atom_type_scat.Gaussian_coefs'
_definition.update 2023-04-09
_description.text
;
The set of Gaussian coefficients for generating X-ray scattering factors:
[ c, a_1, b_1, a_2, b_2, ... , a_N, b_N ].

f(s; Z) = c + Sum( a~i~ * exp(-b~i~ * s^2^), i=1:N)

where s = sin(theta)/lambda.
;
_name.category_id atom_type_scat
_name.object_id Gaussian_coefs
_type.purpose Measurand
_type.source Derived
_type.container List
_type.dimension '[]'
_type.contents Real
_units.code none

save_

save_atom_type_scat.gaussian_coefs_su

_definition.id '_atom_type_scat.Gaussian_coefs_su'
_definition.update 2023-04-09
_description.text
;
Standard uncertainty of _atom_type_scat.Gaussian_coefs.
;
_name.category_id atom_type_scat
_name.object_id Gaussian_coefs_su
_name.linked_item_id '_atom_type_scat.Gaussian_coefs'
_type.purpose SU
_type.source Derived
_type.container List
_type.contents Real
_units.code none

save_

save_atom_type_scat.gaussian_lower_limit

_definition.id '_atom_type_scat.Gaussian_lower_limit'
_definition.update 2023-04-09
_description.text
;
The inclusive lower limit of s for which the corresponding Gaussian
coefficients are valid.

See _atom_type_scat.Gaussian_coefs.
;
_name.category_id atom_type_scat
_name.object_id Gaussian_lower_limit
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_units.code reciprocal_angstroms

save_

save_atom_type_scat.gaussian_upper_limit

_definition.id '_atom_type_scat.Gaussian_upper_limit'
_definition.update 2023-04-09
_description.text
;
The exclusive upper limit of s for which the corresponding Gaussian
coefficients are valid.

See _atom_type_scat.Gaussian_coefs.
;
_name.category_id atom_type_scat
_name.object_id Gaussian_upper_limit
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_units.code reciprocal_angstroms

save_

save_atom_type_scat.hi_ang_fox_c0

_definition.id '_atom_type_scat.hi_ang_Fox_c0'
Expand Down Expand Up @@ -24650,6 +24823,94 @@ save_atom_type_scat.hi_ang_fox_coeffs

save_

save_atom_type_scat.inv_mott_bethe_coefs

_definition.id '_atom_type_scat.inv_Mott_Bethe_coefs'
_definition.update 2023-04-09
_description.text
;
The set of Gaussian coefficients for use in the inverse Mott-Bethe
relationship for generating X-ray scattering factors:
[ e, c_1, d_1, c_2, d_2, ... , c_N, d_N ].

f(s; Z) =
Z - 8 * Pi * a~0~ * s^2^ * (e + Sum( c~i~ * exp(-d~i~ * s^2^), i=1:N))

where s = sin(theta)/lambda, a~0~ is the Bohr radius, and Z is the atomic
number.
;
_name.category_id atom_type_scat
_name.object_id inv_Mott_Bethe_coefs
_type.purpose Measurand
_type.source Derived
_type.container List
_type.dimension '[]'
_type.contents Real
_units.code none

save_

save_atom_type_scat.inv_mott_bethe_coefs_su

_definition.id '_atom_type_scat.inv_Mott_Bethe_coefs_su'
_definition.update 2023-04-09
_description.text
;
Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_coefs.
;
_name.category_id atom_type_scat
_name.object_id inv_Mott_Bethe_coefs_su
_name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_coefs'
_type.purpose SU
_type.source Derived
_type.container List
_type.contents Real
_units.code none

save_

save_atom_type_scat.inv_mott_bethe_lower_limit

_definition.id '_atom_type_scat.inv_Mott_Bethe_lower_limit'
_definition.update 2023-04-09
_description.text
;
The inclusive lower limit of s for which the corresponding Gaussian
coefficients are valid.

See _atom_type_scat.inv_Mott_Bethe_coefs.
;
_name.category_id atom_type_scat
_name.object_id inv_Mott_Bethe_lower_limit
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_units.code reciprocal_angstroms

save_

save_atom_type_scat.inv_mott_bethe_upper_limit

_definition.id '_atom_type_scat.inv_Mott_Bethe_upper_limit'
_definition.update 2023-04-09
_description.text
;
The exclusive upper limit of s for which the corresponding Gaussian
coefficients are valid.

See _atom_type_scat.inv_Mott_Bethe_coefs.
;
_name.category_id atom_type_scat
_name.object_id inv_Mott_Bethe_upper_limit
_type.purpose Number
_type.source Derived
_type.container Single
_type.contents Real
_units.code reciprocal_angstroms

save_

save_atom_type_scat.length_neutron

_definition.id '_atom_type_scat.length_neutron'
Expand Down Expand Up @@ -27135,7 +27396,7 @@ save_

Numerous improvements to types and harmonisation of spelling.
;
3.2.0 2023-04-04
3.2.0 2023-04-09
;
Added data names to allow multi-data-block expression of data sets.

Expand Down Expand Up @@ -27164,6 +27425,10 @@ save_

Changed the purpose of the _diffrn_radiation_wavelength.id data item
from 'Encode' to 'Key'.

Added _atom_type_scat.exponential_polynomial_coefs, Gaussian_coefs, and
inv_Mott_Bethe_coefs to allow for an arbitrary number of coefficients in
the definition of form factors.
;
3.3.0 2023-06-01
;
Expand Down

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