diff --git a/cif_core.dic b/cif_core.dic index 3edf39b..922b970 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -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' @@ -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' @@ -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. @@ -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 ;