From 1d6f0b462440b2a44d3205748ab70b3d799c3edc Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 14 Jul 2026 22:05:35 +0800 Subject: [PATCH 01/22] diversify _atom_type_scat.inv_mott_bethe_* to better deliniate coefs --- cif_core.dic | 169 +++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 169 insertions(+) diff --git a/cif_core.dic b/cif_core.dic index d648d17..328128c 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26274,6 +26274,63 @@ save_atom_type_scat.hi_ang_fox_coeffs save_ +save_atom_type_scat.inv_mott_bethe_c_coefs + + _definition.id '_atom_type_scat.inv_Mott_Bethe_c_coefs' + _definition.update 2026-07-14 + _description.text +; + The set of Gaussian scalar coefficients for use in the inverse Mott-Bethe + relationship for generating X-ray scattering factors: + [ c_1, c_2, ... , c_N ]. + + f(s; Z~0~) = + Z~0~ - 8π * a~0~ * s^2^ * {e + Sum[ c~i~ * exp(-d~i~ * s^2^), i=1:N]} + + where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z~0~ is the number of + electrons for the atom or ion. θ is the diffraction angle and λ is the + wavelength of the incident radiation in angstroms. + + See also: _atom_type_scat.inv_mott_bethe_constant + _atom_type_scat.inv_mott_bethe_d_coefs + + Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. + Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. + Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, + 127, 658-665. + Bethe, H. (1930). Ann. Phys. 397, 325-400. +; + _name.category_id atom_type_scat + _name.object_id inv_Mott_Bethe_c_coefs + _type.purpose Measurand + _type.source Derived + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code unspecified + +save_ + +save_atom_type_scat.inv_mott_bethe_c_coefs_su + + _definition.id '_atom_type_scat.inv_Mott_Bethe_c_coefs_su' + _definition.update 2026-07-14 + _description.text +; + Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_c_coefs. +; + _name.category_id atom_type_scat + _name.object_id inv_Mott_Bethe_c_coefs_su + _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_c_coefs' + _type.purpose SU + _type.source Related + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code unspecified + +save_ + save_atom_type_scat.inv_mott_bethe_coefs _definition.id '_atom_type_scat.inv_Mott_Bethe_coefs' @@ -26327,6 +26384,118 @@ save_atom_type_scat.inv_mott_bethe_coefs_su save_ +save_atom_type_scat.inv_mott_bethe_constant + + _definition.id '_atom_type_scat.inv_Mott_Bethe_constant' + _definition.update 2026-07-14 + _description.text +; + The constant for use in the inverse Mott-Bethe relationship for generating + X-ray scattering factors: + e + + f(s; Z~0~) = + Z~0~ - 8π * a~0~ * s^2^ * {e + Sum[ c~i~ * exp(-d~i~ * s^2^), i=1:N]} + + where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z~0~ is the number of + electrons for the atom or ion. θ is the diffraction angle and λ is the + wavelength of the incident radiation in angstroms. + + See also: _atom_type_scat.inv_mott_bethe_c_coefs + _atom_type_scat.inv_mott_bethe_d_coefs + + Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. + Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. + Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, + 127, 658-665. + Bethe, H. (1930). Ann. Phys. 397, 325-400. +; + _name.category_id atom_type_scat + _name.object_id inv_Mott_Bethe_constant + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code unspecified + +save_ + +save_atom_type_scat.inv_mott_bethe_constant_su + + _definition.id '_atom_type_scat.inv_Mott_Bethe_constant_su' + _definition.update 2026-07-14 + _description.text +; + Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_constant. +; + _name.category_id atom_type_scat + _name.object_id inv_Mott_Bethe_constant_su + _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_constant' + _type.purpose SU + _type.source Related + _type.container Single + _type.contents Real + _units.code unspecified + +save_ + +save_atom_type_scat.inv_mott_bethe_d_coefs + + _definition.id '_atom_type_scat.inv_Mott_Bethe_d_coefs' + _definition.update 2026-07-14 + _description.text +; + The set of Gaussian exponent coefficients for use in the inverse Mott-Bethe + relationship for generating X-ray scattering factors: + [ d_1, d_2, ... , d_N ]. + + f(s; Z~0~) = + Z~0~ - 8π * a~0~ * s^2^ * {e + Sum[ c~i~ * exp(-d~i~ * s^2^), i=1:N]} + + where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z~0~ is the number of + electrons for the atom or ion. θ is the diffraction angle and λ is the + wavelength of the incident radiation in angstroms. + + See also: _atom_type_scat.inv_mott_bethe_constant + _atom_type_scat.inv_mott_bethe_c_coefs + + Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. + Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. + Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, + 127, 658-665. + Bethe, H. (1930). Ann. Phys. 397, 325-400. +; + _name.category_id atom_type_scat + _name.object_id inv_Mott_Bethe_d_coefs + _type.purpose Measurand + _type.source Derived + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code unspecified + +save_ + +save_atom_type_scat.inv_mott_bethe_d_coefs_su + + _definition.id '_atom_type_scat.inv_Mott_Bethe_d_coefs_su' + _definition.update 2026-07-14 + _description.text +; + Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_d_coefs. +; + _name.category_id atom_type_scat + _name.object_id inv_Mott_Bethe_d_coefs_su + _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_d_coefs' + _type.purpose SU + _type.source Related + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code unspecified + +save_ + save_atom_type_scat.inv_mott_bethe_lower_limit _definition.id '_atom_type_scat.inv_Mott_Bethe_lower_limit' From 5b191f572c9750f8a84885326f928c903b42dcf7 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 14 Jul 2026 23:17:51 +0800 Subject: [PATCH 02/22] Add _atom_type_scat.cromer_mann_as --- cif_core.dic | 36 ++++++++++++++++++++++++++++++++++++ 1 file changed, 36 insertions(+) diff --git a/cif_core.dic b/cif_core.dic index 328128c..8675b3b 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25664,6 +25664,42 @@ save_atom_type_scat.cromer_mann_a4 save_ +save_atom_type_scat.cromer_mann_as + + _definition.id '_atom_type_scat.Cromer_Mann_as' + _definition.update 2026-07-14 + _description.text +; + The set of Cromer-Mann 'a' coefficients for generating X-ray scattering + factors: + [ a1, a2, a3, a4 ]. + + See also: _atom_type_scat.cromer_mann_bs + _atom_type_scat.cromer_mann_c + + Ref: International Tables for Crystallography (2004). Vol. C, Table 6.1.1.4. +; + _name.category_id atom_type_scat + _name.object_id Cromer_Mann_as + _type.purpose Number + _type.source Derived + _type.container List + _type.dimension '[4]' + _type.contents Real + _units.code none + _method.purpose Evaluation + _method.expression +; + With t as atom_type_scat + + _atom_type_scat.Cromer_Mann_as = [ t.Cromer_Mann_a1, + t.Cromer_Mann_a2, + t.Cromer_Mann_a3, + t.Cromer_Mann_a4 ] +; + +save_ + save_atom_type_scat.cromer_mann_b1 _definition.id '_atom_type_scat.Cromer_Mann_b1' From 2a1ddc85c9c009adeb07599e6a8128e896386e7d Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 14 Jul 2026 23:17:59 +0800 Subject: [PATCH 03/22] add _atom_type_scat.cromer_mann_bs --- cif_core.dic | 36 ++++++++++++++++++++++++++++++++++++ 1 file changed, 36 insertions(+) diff --git a/cif_core.dic b/cif_core.dic index 8675b3b..d0011fa 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25780,6 +25780,42 @@ save_atom_type_scat.cromer_mann_b4 save_ +save_atom_type_scat.cromer_mann_bs + + _definition.id '_atom_type_scat.Cromer_Mann_bs' + _definition.update 2026-07-14 + _description.text +; + The set of Cromer-Mann 'b' coefficients for generating X-ray scattering + factors: + [ b1, b2, b3, b4 ]. + + See also: _atom_type_scat.cromer_mann_as + _atom_type_scat.cromer_mann_c + + Ref: International Tables for Crystallography (2004). Vol. C, Table 6.1.1.4. +; + _name.category_id atom_type_scat + _name.object_id Cromer_Mann_bs + _type.purpose Number + _type.source Derived + _type.container List + _type.dimension '[4]' + _type.contents Real + _units.code angstrom_squared + _method.purpose Evaluation + _method.expression +; + With t as atom_type_scat + + _atom_type_scat.Cromer_Mann_bs = [ t.Cromer_Mann_b1, + t.Cromer_Mann_b2, + t.Cromer_Mann_b3, + t.Cromer_Mann_b4 ] +; + +save_ + save_atom_type_scat.cromer_mann_c _definition.id '_atom_type_scat.Cromer_Mann_c' From d89e6590e4d1d6bf012ea7d8a9f0fa53bfcb1b5e Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 14 Jul 2026 23:27:39 +0800 Subject: [PATCH 04/22] Add _atom_type_scat.gaussian_as|bs|c --- cif_core.dic | 144 +++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 144 insertions(+) diff --git a/cif_core.dic b/cif_core.dic index d0011fa..d9c96d7 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26172,6 +26172,150 @@ save_atom_type_scat.exponential_polynomial_upper_limit save_ +save_atom_type_scat.gaussian_as + + _definition.id '_atom_type_scat.Gaussian_as' + _definition.update 2026-07-14 + _description.text +; + The set of Gaussian scalar coefficients for generating X-ray scattering + factors: + [ a_1, a_2, ... , a_N ]. + + f(s; Z) = c + Sum[a~i~ * exp(-b~i~ * s^2^), i=1:N] + + where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + See also: _atom_type_scat.gaussian_bs + _atom_type_scat.gaussian_c +; + _name.category_id atom_type_scat + _name.object_id Gaussian_as + _type.purpose Measurand + _type.source Derived + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code none + +save_ + +save_atom_type_scat.gaussian_as_su + + _definition.id '_atom_type_scat.Gaussian_as_su' + _definition.update 2026-07-14 + _description.text +; + Standard uncertainty of _atom_type_scat.Gaussian_as. +; + _name.category_id atom_type_scat + _name.object_id Gaussian_as_su + _name.linked_item_id '_atom_type_scat.Gaussian_as' + _type.purpose SU + _type.source Related + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code none + +save_ + +save_atom_type_scat.gaussian_bs + + _definition.id '_atom_type_scat.Gaussian_bs' + _definition.update 2026-07-14 + _description.text +; + The set of Gaussian exponent coefficients for generating X-ray scattering + factors: + [ b_1, b_2, ... , b_N ]. + + f(s; Z) = c + Sum[a~i~ * exp(-b~i~ * s^2^), i=1:N] + + where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + See also: _atom_type_scat.gaussian_as + _atom_type_scat.gaussian_c +; + _name.category_id atom_type_scat + _name.object_id Gaussian_bs + _type.purpose Measurand + _type.source Derived + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code angstrom_squared + +save_ + +save_atom_type_scat.gaussian_bs_su + + _definition.id '_atom_type_scat.Gaussian_bs_su' + _definition.update 2026-07-14 + _description.text +; + Standard uncertainty of _atom_type_scat.Gaussian_bs. +; + _name.category_id atom_type_scat + _name.object_id Gaussian_bs_su + _name.linked_item_id '_atom_type_scat.Gaussian_bs' + _type.purpose SU + _type.source Related + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code angstrom_squared + +save_ + +save_atom_type_scat.gaussian_c + + _definition.id '_atom_type_scat.Gaussian_c' + _definition.update 2026-07-14 + _description.text +; + The Gaussian constant coefficient for generating X-ray scattering factors: + c. + + f(s; Z) = c + Sum[a~i~ * exp(-b~i~ * s^2^), i=1:N] + + where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + See also: _atom_type_scat.gaussian_as + _atom_type_scat.gaussian_bs +; + _name.category_id atom_type_scat + _name.object_id Gaussian_c + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code none + +save_ + +save_atom_type_scat.gaussian_c_su + + _definition.id '_atom_type_scat.Gaussian_c_su' + _definition.update 2026-07-14 + _description.text +; + Standard uncertainty of _atom_type_scat.Gaussian_c. +; + _name.category_id atom_type_scat + _name.object_id Gaussian_c_su + _name.linked_item_id '_atom_type_scat.Gaussian_c' + _type.purpose SU + _type.source Related + _type.container Single + _type.contents Real + _units.code none + +save_ + save_atom_type_scat.gaussian_coefs _definition.id '_atom_type_scat.Gaussian_coefs' From c22664705bd91f3e611fd13bee538ae35423b517 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 14 Jul 2026 23:34:11 +0800 Subject: [PATCH 05/22] rejigged _atom_type_scat.inv_mott_bethe_* to *_as|bs|c to align with previous gaussian nomenclature --- cif_core.dic | 191 +++++++++++++++++++++++++++++++++------------------ 1 file changed, 123 insertions(+), 68 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index d9c96d7..8b5ac04 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26490,25 +26490,25 @@ save_atom_type_scat.hi_ang_fox_coeffs save_ -save_atom_type_scat.inv_mott_bethe_c_coefs +save_atom_type_scat.inv_mott_bethe_as - _definition.id '_atom_type_scat.inv_Mott_Bethe_c_coefs' + _definition.id '_atom_type_scat.inv_Mott_Bethe_as' _definition.update 2026-07-14 _description.text ; The set of Gaussian scalar coefficients for use in the inverse Mott-Bethe relationship for generating X-ray scattering factors: - [ c_1, c_2, ... , c_N ]. + [ a_1, a_2, ... , a_N ]. f(s; Z~0~) = - Z~0~ - 8π * a~0~ * s^2^ * {e + Sum[ c~i~ * exp(-d~i~ * s^2^), i=1:N]} + Z~0~ - 8π * a~0~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z~0~ is the number of electrons for the atom or ion. θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. - See also: _atom_type_scat.inv_mott_bethe_constant - _atom_type_scat.inv_mott_bethe_d_coefs + See also: _atom_type_scat.inv_mott_bethe_bs + _atom_type_scat.inv_mott_bethe_c Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. @@ -26517,108 +26517,112 @@ save_atom_type_scat.inv_mott_bethe_c_coefs Bethe, H. (1930). Ann. Phys. 397, 325-400. ; _name.category_id atom_type_scat - _name.object_id inv_Mott_Bethe_c_coefs + _name.object_id inv_Mott_Bethe_as _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real - _units.code unspecified + _units.code angstroms save_ -save_atom_type_scat.inv_mott_bethe_c_coefs_su +save_atom_type_scat.inv_mott_bethe_as_su - _definition.id '_atom_type_scat.inv_Mott_Bethe_c_coefs_su' + _definition.id '_atom_type_scat.inv_Mott_Bethe_as_su' _definition.update 2026-07-14 _description.text ; - Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_c_coefs. + Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_as. ; _name.category_id atom_type_scat - _name.object_id inv_Mott_Bethe_c_coefs_su - _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_c_coefs' + _name.object_id inv_Mott_Bethe_as_su + _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_as' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real - _units.code unspecified + _units.code angstroms save_ -save_atom_type_scat.inv_mott_bethe_coefs +save_atom_type_scat.inv_mott_bethe_bs - _definition.id '_atom_type_scat.inv_Mott_Bethe_coefs' - _definition.update 2025-05-16 + _definition.id '_atom_type_scat.inv_Mott_Bethe_bs' + _definition.update 2026-07-14 _description.text ; - The set of Gaussian coefficients for use in the inverse Mott-Bethe + The set of Gaussian exponent 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 ]. + [ b_1, b_2, ... , b_N ]. - f(s; Z) = - Z - 8π * a~0~ * s^2^ * {e + Sum[ c~i~ * exp(-d~i~ * s^2^), i=1:N]} + f(s; Z~0~) = + Z~0~ - 8π * a~0~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} - where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z is the atomic number. - θ is the diffraction angle and λ is the wavelength of the incident - radiation in angstroms. + where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z~0~ is the number of + electrons for the atom or ion. θ is the diffraction angle and λ is the + wavelength of the incident radiation in angstroms. - Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318–330. + See also: _atom_type_scat.inv_mott_bethe_as + _atom_type_scat.inv_mott_bethe_c + + Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. + Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, - 127, 658–665. - Bethe, H. (1930). Ann. Phys. 397, 325–400. + 127, 658-665. + Bethe, H. (1930). Ann. Phys. 397, 325-400. ; _name.category_id atom_type_scat - _name.object_id inv_Mott_Bethe_coefs + _name.object_id inv_Mott_Bethe_bs _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real - _units.code unspecified + _units.code angstrom_squared save_ -save_atom_type_scat.inv_mott_bethe_coefs_su +save_atom_type_scat.inv_mott_bethe_bs_su - _definition.id '_atom_type_scat.inv_Mott_Bethe_coefs_su' - _definition.update 2023-07-01 + _definition.id '_atom_type_scat.inv_Mott_Bethe_bs_su' + _definition.update 2026-07-14 _description.text ; - Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_coefs. + Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_bs. ; _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' + _name.object_id inv_Mott_Bethe_bs_su + _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_bs' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real - _units.code unspecified + _units.code angstrom_squared save_ -save_atom_type_scat.inv_mott_bethe_constant +save_atom_type_scat.inv_mott_bethe_c - _definition.id '_atom_type_scat.inv_Mott_Bethe_constant' + _definition.id '_atom_type_scat.inv_Mott_Bethe_c' _definition.update 2026-07-14 _description.text ; - The constant for use in the inverse Mott-Bethe relationship for generating - X-ray scattering factors: - e + The set of Gaussian constant coefficient for use in the inverse Mott-Bethe + relationship for generating X-ray scattering factors: + c. f(s; Z~0~) = - Z~0~ - 8π * a~0~ * s^2^ * {e + Sum[ c~i~ * exp(-d~i~ * s^2^), i=1:N]} + Z~0~ - 8π * a~0~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z~0~ is the number of electrons for the atom or ion. θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. - See also: _atom_type_scat.inv_mott_bethe_c_coefs - _atom_type_scat.inv_mott_bethe_d_coefs + See also: _atom_type_scat.inv_mott_bethe_as + _atom_type_scat.inv_mott_bethe_bs Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. @@ -26627,43 +26631,96 @@ save_atom_type_scat.inv_mott_bethe_constant Bethe, H. (1930). Ann. Phys. 397, 325-400. ; _name.category_id atom_type_scat - _name.object_id inv_Mott_Bethe_constant + _name.object_id inv_Mott_Bethe_c _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real - _units.code unspecified + _units.code angstroms save_ -save_atom_type_scat.inv_mott_bethe_constant_su +save_atom_type_scat.inv_mott_bethe_c_su - _definition.id '_atom_type_scat.inv_Mott_Bethe_constant_su' + _definition.id '_atom_type_scat.inv_Mott_Bethe_c_su' _definition.update 2026-07-14 _description.text ; - Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_constant. + Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_c. ; _name.category_id atom_type_scat - _name.object_id inv_Mott_Bethe_constant_su - _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_constant' + _name.object_id inv_Mott_Bethe_c_su + _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_c' _type.purpose SU _type.source Related _type.container Single _type.contents Real + _units.code angstroms + +save_ + +save_atom_type_scat.inv_mott_bethe_coefs + + _definition.id '_atom_type_scat.inv_Mott_Bethe_coefs' + _definition.update 2025-05-16 + _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 - 8π * a~0~ * s^2^ * {e + Sum[ c~i~ * exp(-d~i~ * s^2^), i=1:N]} + + where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z is the atomic number. + θ is the diffraction angle and λ is the wavelength of the incident + radiation in angstroms. + + Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318–330. + Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, + 127, 658–665. + Bethe, H. (1930). Ann. Phys. 397, 325–400. +; + _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 unspecified + +save_ + +save_atom_type_scat.inv_mott_bethe_coefs_su + + _definition.id '_atom_type_scat.inv_Mott_Bethe_coefs_su' + _definition.update 2023-07-01 + _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 Related + _type.container List + _type.dimension '[]' + _type.contents Real _units.code unspecified save_ -save_atom_type_scat.inv_mott_bethe_d_coefs +save_atom_type_scat.inv_mott_bethe_constant - _definition.id '_atom_type_scat.inv_Mott_Bethe_d_coefs' + _definition.id '_atom_type_scat.inv_Mott_Bethe_constant' _definition.update 2026-07-14 _description.text ; - The set of Gaussian exponent coefficients for use in the inverse Mott-Bethe - relationship for generating X-ray scattering factors: - [ d_1, d_2, ... , d_N ]. + The constant for use in the inverse Mott-Bethe relationship for generating + X-ray scattering factors: + e f(s; Z~0~) = Z~0~ - 8π * a~0~ * s^2^ * {e + Sum[ c~i~ * exp(-d~i~ * s^2^), i=1:N]} @@ -26672,8 +26729,8 @@ save_atom_type_scat.inv_mott_bethe_d_coefs electrons for the atom or ion. θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. - See also: _atom_type_scat.inv_mott_bethe_constant - _atom_type_scat.inv_mott_bethe_c_coefs + See also: _atom_type_scat.inv_mott_bethe_c_coefs + _atom_type_scat.inv_mott_bethe_d_coefs Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. @@ -26682,31 +26739,29 @@ save_atom_type_scat.inv_mott_bethe_d_coefs Bethe, H. (1930). Ann. Phys. 397, 325-400. ; _name.category_id atom_type_scat - _name.object_id inv_Mott_Bethe_d_coefs + _name.object_id inv_Mott_Bethe_constant _type.purpose Measurand _type.source Derived - _type.container List - _type.dimension '[]' + _type.container Single _type.contents Real _units.code unspecified save_ -save_atom_type_scat.inv_mott_bethe_d_coefs_su +save_atom_type_scat.inv_mott_bethe_constant_su - _definition.id '_atom_type_scat.inv_Mott_Bethe_d_coefs_su' + _definition.id '_atom_type_scat.inv_Mott_Bethe_constant_su' _definition.update 2026-07-14 _description.text ; - Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_d_coefs. + Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_constant. ; _name.category_id atom_type_scat - _name.object_id inv_Mott_Bethe_d_coefs_su - _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_d_coefs' + _name.object_id inv_Mott_Bethe_constant_su + _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_constant' _type.purpose SU _type.source Related - _type.container List - _type.dimension '[]' + _type.container Single _type.contents Real _units.code unspecified From c1b2b5e101f9f07dd0e177788833e44c02d96fd9 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 14 Jul 2026 23:38:44 +0800 Subject: [PATCH 06/22] removed _atom_type_scat.inv_mott_bethe_constant in lieu of ats.imb_c --- cif_core.dic | 61 ++++------------------------------------------------ 1 file changed, 4 insertions(+), 57 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 8b5ac04..3282902 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -11,7 +11,7 @@ data_CIF_CORE _dictionary.title CIF_CORE _dictionary.class Instance _dictionary.version 3.4.0 - _dictionary.date 2026-06-23 + _dictionary.date 2026-07-14 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/main/cif_core.dic _dictionary.ddl_conformance 4.2.0 @@ -26712,61 +26712,6 @@ save_atom_type_scat.inv_mott_bethe_coefs_su save_ -save_atom_type_scat.inv_mott_bethe_constant - - _definition.id '_atom_type_scat.inv_Mott_Bethe_constant' - _definition.update 2026-07-14 - _description.text -; - The constant for use in the inverse Mott-Bethe relationship for generating - X-ray scattering factors: - e - - f(s; Z~0~) = - Z~0~ - 8π * a~0~ * s^2^ * {e + Sum[ c~i~ * exp(-d~i~ * s^2^), i=1:N]} - - where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z~0~ is the number of - electrons for the atom or ion. θ is the diffraction angle and λ is the - wavelength of the incident radiation in angstroms. - - See also: _atom_type_scat.inv_mott_bethe_c_coefs - _atom_type_scat.inv_mott_bethe_d_coefs - - Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. - Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. - Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, - 127, 658-665. - Bethe, H. (1930). Ann. Phys. 397, 325-400. -; - _name.category_id atom_type_scat - _name.object_id inv_Mott_Bethe_constant - _type.purpose Measurand - _type.source Derived - _type.container Single - _type.contents Real - _units.code unspecified - -save_ - -save_atom_type_scat.inv_mott_bethe_constant_su - - _definition.id '_atom_type_scat.inv_Mott_Bethe_constant_su' - _definition.update 2026-07-14 - _description.text -; - Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_constant. -; - _name.category_id atom_type_scat - _name.object_id inv_Mott_Bethe_constant_su - _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_constant' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real - _units.code unspecified - -save_ - save_atom_type_scat.inv_mott_bethe_lower_limit _definition.id '_atom_type_scat.inv_Mott_Bethe_lower_limit' @@ -29715,7 +29660,7 @@ save_ _atom_site.U_iso_or_equiv. [bm, after Nespolo, M. (2024). J. Appl. Cryst. 57, 1733-1746] ; - 3.4.0 2026-06-23 + 3.4.0 2026-07-14 ; # Append change information below and update the above date # until dictionary is ready for release. @@ -29739,4 +29684,6 @@ save_ Changed the _diffrn_source.device data item enumeration value from 'rot_anode' to 'rot-anode'. + + Enhanced form factor parameterisations through reprovision of ; From 69836f84080ebd18228a5befa2d84cd6d25096e3 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 14 Jul 2026 23:40:46 +0800 Subject: [PATCH 07/22] update update text --- cif_core.dic | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/cif_core.dic b/cif_core.dic index 3282902..f475bdc 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -29686,4 +29686,12 @@ save_ from 'rot_anode' to 'rot-anode'. Enhanced form factor parameterisations through reprovision of + _atom_type_scat.inv_mott_bethe_as + _atom_type_scat.inv_mott_bethe_bs + _atom_type_scat.inv_mott_bethe_c + _atom_type_scat.gaussian_as + _atom_type_scat.gaussian_bs + _atom_type_scat.gaussian_c + _atom_type_scat.cromer_mann_as + _atom_type_scat.cromer_mann_bs ; From 8ac603fedd3653323d0b8a50ec80647ec9071f0c Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 20:56:19 +0800 Subject: [PATCH 08/22] casing of references data names --- cif_core.dic | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index f475bdc..e887fa8 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -25674,8 +25674,8 @@ save_atom_type_scat.cromer_mann_as factors: [ a1, a2, a3, a4 ]. - See also: _atom_type_scat.cromer_mann_bs - _atom_type_scat.cromer_mann_c + See also: _atom_type_scat.Cromer_Mann_bs + _atom_type_scat.Cromer_Mann_c Ref: International Tables for Crystallography (2004). Vol. C, Table 6.1.1.4. ; @@ -25790,8 +25790,8 @@ save_atom_type_scat.cromer_mann_bs factors: [ b1, b2, b3, b4 ]. - See also: _atom_type_scat.cromer_mann_as - _atom_type_scat.cromer_mann_c + See also: _atom_type_scat.Cromer_Mann_as + _atom_type_scat.Cromer_Mann_c Ref: International Tables for Crystallography (2004). Vol. C, Table 6.1.1.4. ; From 2c27bcf5bd75f7246ceef988320f8b6cc939d021 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 20:58:34 +0800 Subject: [PATCH 09/22] remove _atom_type_scat.cromer_mann_coeffs --- cif_core.dic | 33 --------------------------------- 1 file changed, 33 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index ed84f80..633f6d4 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26002,39 +26002,6 @@ save_atom_type_scat.cromer_mann_c save_ -save_atom_type_scat.cromer_mann_coeffs - - _definition.id '_atom_type_scat.Cromer_Mann_coeffs' - _definition.update 2023-06-16 - _description.text -; - The set of Cromer-Mann coefficients for generating X-ray scattering - factors: - [ c, a1, b1, a2, b2, a3, b3, a4, b4 ]. - Ref: International Tables for Crystallography (2004). Vol. C, Table 6.1.1.4. -; - _name.category_id atom_type_scat - _name.object_id Cromer_Mann_coeffs - _type.purpose Number - _type.source Derived - _type.container List - _type.dimension '[9]' - _type.contents Real - _units.code unspecified - _method.purpose Evaluation - _method.expression -; - With t as atom_type_scat - - _atom_type_scat.Cromer_Mann_coeffs = [ t.Cromer_Mann_c, - t.Cromer_Mann_a1, t.Cromer_Mann_b1, - t.Cromer_Mann_a2, t.Cromer_Mann_b2, - t.Cromer_Mann_a3, t.Cromer_Mann_b3, - t.Cromer_Mann_a4, t.Cromer_Mann_b4 ] -; - -save_ - save_atom_type_scat.dispersion _definition.id '_atom_type_scat.dispersion' From d1dbb0a170c4c1fb0bb5659b9589b6342c92ca6a Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 21:01:23 +0800 Subject: [PATCH 10/22] casing of referenced data names --- cif_core.dic | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 633f6d4..73209f5 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26320,8 +26320,8 @@ save_atom_type_scat.gaussian_as where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. - See also: _atom_type_scat.gaussian_bs - _atom_type_scat.gaussian_c + See also: _atom_type_scat.Gaussian_bs + _atom_type_scat.Gaussian_c ; _name.category_id atom_type_scat _name.object_id Gaussian_as @@ -26369,8 +26369,8 @@ save_atom_type_scat.gaussian_bs where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. - See also: _atom_type_scat.gaussian_as - _atom_type_scat.gaussian_c + See also: _atom_type_scat.Gaussian_as + _atom_type_scat.Gaussian_c ; _name.category_id atom_type_scat _name.object_id Gaussian_bs From 0a33246250b81bd8e367b56b40865c00e9c824cc Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 21:02:02 +0800 Subject: [PATCH 11/22] remove _atom_type_scat.gaussian_coefs --- cif_core.dic | 45 --------------------------------------------- 1 file changed, 45 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 73209f5..1e08f66 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26449,51 +26449,6 @@ save_atom_type_scat.gaussian_c_su save_ -save_atom_type_scat.gaussian_coefs - - _definition.id '_atom_type_scat.Gaussian_coefs' - _definition.update 2023-06-16 - _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(θ)/λ, θ is the diffraction angle and λ is the wavelength - of the incident radiation in angstroms. -; - _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 unspecified - -save_ - -save_atom_type_scat.gaussian_coefs_su - - _definition.id '_atom_type_scat.Gaussian_coefs_su' - _definition.update 2023-07-01 - _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 Related - _type.container List - _type.dimension '[]' - _type.contents Real - _units.code unspecified - -save_ - save_atom_type_scat.gaussian_lower_limit _definition.id '_atom_type_scat.Gaussian_lower_limit' From b2d2cec1f65746e67b92c73b755a21d9efc3bd53 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 21:03:33 +0800 Subject: [PATCH 12/22] Update description for removed data names --- cif_core.dic | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 1e08f66..f1628e6 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26458,7 +26458,9 @@ save_atom_type_scat.gaussian_lower_limit The inclusive lower limit of s for which the corresponding Gaussian coefficients are valid. - See _atom_type_scat.Gaussian_coefs. + See also: _atom_type_scat.Gaussian_as + _atom_type_scat.Gaussian_bs + _atom_type_scat.Gaussian_c ; _name.category_id atom_type_scat _name.object_id Gaussian_lower_limit @@ -26479,7 +26481,9 @@ save_atom_type_scat.gaussian_upper_limit The exclusive upper limit of s for which the corresponding Gaussian coefficients are valid. - See _atom_type_scat.Gaussian_coefs. + See also: _atom_type_scat.Gaussian_as + _atom_type_scat.Gaussian_bs + _atom_type_scat.Gaussian_c ; _name.category_id atom_type_scat _name.object_id Gaussian_upper_limit From b8c1779553ca40eaa7d710816f4f56284dfe6f91 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 21:08:14 +0800 Subject: [PATCH 13/22] update Bohr radius abbreviation to avoid clash between a~i~ and a~0~ notation --- cif_core.dic | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index f1628e6..0126475 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26593,9 +26593,9 @@ save_atom_type_scat.inv_mott_bethe_as [ a_1, a_2, ... , a_N ]. f(s; Z~0~) = - Z~0~ - 8π * a~0~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} + Z~0~ - 8π * r~B~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} - where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z~0~ is the number of + where s = sin(θ)/λ, r~B~ is the Bohr radius, and Z~0~ is the number of electrons for the atom or ion. θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. @@ -26650,9 +26650,9 @@ save_atom_type_scat.inv_mott_bethe_bs [ b_1, b_2, ... , b_N ]. f(s; Z~0~) = - Z~0~ - 8π * a~0~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} + Z~0~ - 8π * r~B~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} - where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z~0~ is the number of + where s = sin(θ)/λ, r~B~ is the Bohr radius, and Z~0~ is the number of electrons for the atom or ion. θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. @@ -26707,9 +26707,9 @@ save_atom_type_scat.inv_mott_bethe_c c. f(s; Z~0~) = - Z~0~ - 8π * a~0~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} + Z~0~ - 8π * r~B~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} - where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z~0~ is the number of + where s = sin(θ)/λ, r~B~ is the Bohr radius, and Z~0~ is the number of electrons for the atom or ion. θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. From 4bed4df6714d46dfa6b6dfb98a8182a95aef5bf5 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 21:08:23 +0800 Subject: [PATCH 14/22] remove _atom_type_scat.inv_mott_bethe_coefs --- cif_core.dic | 53 ---------------------------------------------------- 1 file changed, 53 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 0126475..d0bf5cb 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26751,59 +26751,6 @@ save_atom_type_scat.inv_mott_bethe_c_su save_ -save_atom_type_scat.inv_mott_bethe_coefs - - _definition.id '_atom_type_scat.inv_Mott_Bethe_coefs' - _definition.update 2025-05-16 - _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 - 8π * a~0~ * s^2^ * {e + Sum[ c~i~ * exp(-d~i~ * s^2^), i=1:N]} - - where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z is the atomic number. - θ is the diffraction angle and λ is the wavelength of the incident - radiation in angstroms. - - Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318–330. - Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, - 127, 658–665. - Bethe, H. (1930). Ann. Phys. 397, 325–400. -; - _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 unspecified - -save_ - -save_atom_type_scat.inv_mott_bethe_coefs_su - - _definition.id '_atom_type_scat.inv_Mott_Bethe_coefs_su' - _definition.update 2023-07-01 - _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 Related - _type.container List - _type.dimension '[]' - _type.contents Real - _units.code unspecified - -save_ - save_atom_type_scat.inv_mott_bethe_lower_limit _definition.id '_atom_type_scat.inv_Mott_Bethe_lower_limit' From 83b8173f7594ce6a63e66ec81bad4598aaeb93d7 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 21:09:10 +0800 Subject: [PATCH 15/22] update references to deleted datanames --- cif_core.dic | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index d0bf5cb..47eea4b 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26760,7 +26760,9 @@ save_atom_type_scat.inv_mott_bethe_lower_limit The inclusive lower limit of s for which the corresponding Gaussian coefficients are valid. - See _atom_type_scat.inv_Mott_Bethe_coefs. + See also: _atom_type_scat.inv_mott_bethe_as + _atom_type_scat.inv_mott_bethe_bs + _atom_type_scat.inv_mott_bethe_c ; _name.category_id atom_type_scat _name.object_id inv_Mott_Bethe_lower_limit @@ -26781,7 +26783,9 @@ save_atom_type_scat.inv_mott_bethe_upper_limit The exclusive upper limit of s for which the corresponding Gaussian coefficients are valid. - See _atom_type_scat.inv_Mott_Bethe_coefs. + See also: _atom_type_scat.inv_mott_bethe_as + _atom_type_scat.inv_mott_bethe_bs + _atom_type_scat.inv_mott_bethe_c ; _name.category_id atom_type_scat _name.object_id inv_Mott_Bethe_upper_limit From 76cf221b3ee43e72f5dcd47ccde1ef9e7ec1a2f5 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 21:11:58 +0800 Subject: [PATCH 16/22] rename _coefs to _coeffs maintain consistency with other datanames and abbreviations --- cif_core.dic | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 47eea4b..689400f 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26215,9 +26215,9 @@ save_atom_type_scat.dispersion_source save_ -save_atom_type_scat.exponential_polynomial_coefs +save_atom_type_scat.exponential_polynomial_coeffs - _definition.id '_atom_type_scat.exponential_polynomial_coefs' + _definition.id '_atom_type_scat.exponential_polynomial_coeffs' _definition.update 2023-06-16 _description.text ; @@ -26230,7 +26230,7 @@ save_atom_type_scat.exponential_polynomial_coefs of the incident radiation in angstroms. ; _name.category_id atom_type_scat - _name.object_id exponential_polynomial_coefs + _name.object_id exponential_polynomial_coeffs _type.purpose Measurand _type.source Derived _type.container List @@ -26240,18 +26240,18 @@ save_atom_type_scat.exponential_polynomial_coefs save_ -save_atom_type_scat.exponential_polynomial_coefs_su +save_atom_type_scat.exponential_polynomial_coeffs_su _definition.id - '_atom_type_scat.exponential_polynomial_coefs_su' + '_atom_type_scat.exponential_polynomial_coeffs_su' _definition.update 2023-07-01 _description.text ; - Standard uncertainty of _atom_type_scat.exponential_polynomial_coefs. + Standard uncertainty of _atom_type_scat.exponential_polynomial_coeffs. ; _name.category_id atom_type_scat - _name.object_id exponential_polynomial_coefs_su - _name.linked_item_id '_atom_type_scat.exponential_polynomial_coefs' + _name.object_id exponential_polynomial_coeffs_su + _name.linked_item_id '_atom_type_scat.exponential_polynomial_coeffs' _type.purpose SU _type.source Related _type.container List @@ -26271,7 +26271,7 @@ save_atom_type_scat.exponential_polynomial_lower_limit The inclusive lower limit of s for which the corresponding exponential polynomial coefficients are valid. - See _atom_type_scat.exponential_polynomial_coefs. + See _atom_type_scat.exponential_polynomial_coeffs. ; _name.category_id atom_type_scat _name.object_id exponential_polynomial_lower_limit @@ -26293,7 +26293,7 @@ save_atom_type_scat.exponential_polynomial_upper_limit The exclusive upper limit of s for which the corresponding exponential polynomial coefficients are valid. - See _atom_type_scat.exponential_polynomial_coefs. + See _atom_type_scat.exponential_polynomial_coeffs. ; _name.category_id atom_type_scat _name.object_id exponential_polynomial_upper_limit From 45f66dcb31ab5a9decb651de8460a7a8db0fe514 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 21:15:56 +0800 Subject: [PATCH 17/22] update drel referencing removed data names --- cif_core.dic | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 689400f..5789690 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -7087,12 +7087,14 @@ save_refln.form_factor_table } Else If (s < 2.0 ) { - c = t.Cromer_Mann_coeffs - - f = (c[0] + c[1] * Exp (-c[2] * s*s) - + c[3] * Exp (-c[4] * s*s) - + c[5] * Exp (-c[6] * s*s) - + c[7] * Exp (-c[8] * s*s)) + cmc = t.Cromer_Mann_c + cma = t.Cromer_Mann_as + cmb = t.Cromer_Mann_bs + + f = (cmc + cma[0] * Exp (-cmb[0] * s*s) + + cma[1] * Exp (-cmb[1] * s*s) + + cma[2] * Exp (-cmb[2] * s*s) + + cma[3] * Exp (-cmb[3] * s*s)) } Else { c = t.hi_ang_Fox_coeffs From 736d39db35d2b873e165b2ecaef5d8ca491f1658 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 21:18:43 +0800 Subject: [PATCH 18/22] added change description --- cif_core.dic | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/cif_core.dic b/cif_core.dic index 5789690..7451932 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -7049,7 +7049,7 @@ save_ save_refln.form_factor_table _definition.id '_refln.form_factor_table' - _definition.update 2023-06-16 + _definition.update 2026-07-14 _description.text ; Atomic scattering factor table for the scattering angle @@ -29740,6 +29740,12 @@ save_ _atom_type_scat.cromer_mann_as _atom_type_scat.cromer_mann_bs + Removed: + _atom_type_scat.inv_mott_bethe_coefs + _atom_type_scat.gaussian_coefs + _atom_type_scat.cromer_mann_coeffs + + Added _space_group.reference_setting, _space_group.transform_Pp_abc, and _space_group.transform_Qq_xyz from symCIF to SPACE_GROUP. ; From bbf8724b4d4dee4521f2d030876e9baf4abf868e Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 17 Jul 2026 21:24:04 +0800 Subject: [PATCH 19/22] fix layout --- cif_core.dic | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 7451932..57d1a0c 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26219,7 +26219,8 @@ save_ save_atom_type_scat.exponential_polynomial_coeffs - _definition.id '_atom_type_scat.exponential_polynomial_coeffs' + _definition.id + '_atom_type_scat.exponential_polynomial_coeffs' _definition.update 2023-06-16 _description.text ; @@ -26253,7 +26254,8 @@ save_atom_type_scat.exponential_polynomial_coeffs_su ; _name.category_id atom_type_scat _name.object_id exponential_polynomial_coeffs_su - _name.linked_item_id '_atom_type_scat.exponential_polynomial_coeffs' + _name.linked_item_id + '_atom_type_scat.exponential_polynomial_coeffs' _type.purpose SU _type.source Related _type.container List @@ -29745,7 +29747,6 @@ save_ _atom_type_scat.gaussian_coefs _atom_type_scat.cromer_mann_coeffs - Added _space_group.reference_setting, _space_group.transform_Pp_abc, and _space_group.transform_Qq_xyz from symCIF to SPACE_GROUP. ; From cdb61939e7fcf596d40c4b2c07195f353cc719dd Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 18 Jul 2026 21:47:52 +0800 Subject: [PATCH 20/22] revert to _coefs there are old_coef names in other categories. Also spell it that way in PD. --- cif_core.dic | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 57d1a0c..72c1422 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26217,10 +26217,10 @@ save_atom_type_scat.dispersion_source save_ -save_atom_type_scat.exponential_polynomial_coeffs +save_atom_type_scat.exponential_polynomial_coefs _definition.id - '_atom_type_scat.exponential_polynomial_coeffs' + '_atom_type_scat.exponential_polynomial_coef' _definition.update 2023-06-16 _description.text ; @@ -26233,7 +26233,7 @@ save_atom_type_scat.exponential_polynomial_coeffs of the incident radiation in angstroms. ; _name.category_id atom_type_scat - _name.object_id exponential_polynomial_coeffs + _name.object_id exponential_polynomial_coefs _type.purpose Measurand _type.source Derived _type.container List @@ -26243,19 +26243,19 @@ save_atom_type_scat.exponential_polynomial_coeffs save_ -save_atom_type_scat.exponential_polynomial_coeffs_su +save_atom_type_scat.exponential_polynomial_coefs_su _definition.id - '_atom_type_scat.exponential_polynomial_coeffs_su' + '_atom_type_scat.exponential_polynomial_coefs_su' _definition.update 2023-07-01 _description.text ; - Standard uncertainty of _atom_type_scat.exponential_polynomial_coeffs. + Standard uncertainty of _atom_type_scat.exponential_polynomial_coefs. ; _name.category_id atom_type_scat - _name.object_id exponential_polynomial_coeffs_su + _name.object_id exponential_polynomial_coefs_su _name.linked_item_id - '_atom_type_scat.exponential_polynomial_coeffs' + '_atom_type_scat.exponential_polynomial_coefs' _type.purpose SU _type.source Related _type.container List @@ -26555,9 +26555,9 @@ save_atom_type_scat.hi_ang_fox_c3 save_ -save_atom_type_scat.hi_ang_fox_coeffs +save_atom_type_scat.hi_ang_fox_coefs - _definition.id '_atom_type_scat.hi_ang_Fox_coeffs' + _definition.id '_atom_type_scat.hi_ang_Fox_coefs' _definition.update 2023-06-16 _description.text ; @@ -26568,7 +26568,7 @@ save_atom_type_scat.hi_ang_fox_coeffs Table 6.1.1.5 ; _name.category_id atom_type_scat - _name.object_id hi_ang_Fox_coeffs + _name.object_id hi_ang_Fox_coefs _type.purpose Number _type.source Derived _type.container List @@ -26580,7 +26580,7 @@ save_atom_type_scat.hi_ang_fox_coeffs ; With t as atom_type_scat - _atom_type_scat.hi_ang_Fox_coeffs = + _atom_type_scat.hi_ang_Fox_coefs = [t.hi_ang_Fox_c0,t.hi_ang_Fox_c1,t.hi_ang_Fox_c2,t.hi_ang_Fox_c3] ; From 86e49b2f7efb20c4574b35c1e4d2d8dc538bab99 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 18 Jul 2026 21:52:01 +0800 Subject: [PATCH 21/22] fix layout --- cif_core.dic | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 72c1422..d1a16d5 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -26219,8 +26219,7 @@ save_ save_atom_type_scat.exponential_polynomial_coefs - _definition.id - '_atom_type_scat.exponential_polynomial_coef' + _definition.id '_atom_type_scat.exponential_polynomial_coefs' _definition.update 2023-06-16 _description.text ; @@ -26254,8 +26253,7 @@ save_atom_type_scat.exponential_polynomial_coefs_su ; _name.category_id atom_type_scat _name.object_id exponential_polynomial_coefs_su - _name.linked_item_id - '_atom_type_scat.exponential_polynomial_coefs' + _name.linked_item_id '_atom_type_scat.exponential_polynomial_coefs' _type.purpose SU _type.source Related _type.container List From ff3a9e096c8bdeec75e9db7a6e8acc5cc66402b2 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 20 Jul 2026 10:49:21 +0800 Subject: [PATCH 22/22] make all *_coefs --- cif_core.dic | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index d1a16d5..bf867f4 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -7097,7 +7097,7 @@ save_refln.form_factor_table + cma[3] * Exp (-cmb[3] * s*s)) } Else { - c = t.hi_ang_Fox_coeffs + c = t.hi_ang_Fox_coefs f = Exp ( c[0] + c[1]*s + c[2]*s*s + c[3]*s*s*s ) } @@ -26273,7 +26273,7 @@ save_atom_type_scat.exponential_polynomial_lower_limit The inclusive lower limit of s for which the corresponding exponential polynomial coefficients are valid. - See _atom_type_scat.exponential_polynomial_coeffs. + See _atom_type_scat.exponential_polynomial_coefs. ; _name.category_id atom_type_scat _name.object_id exponential_polynomial_lower_limit @@ -26295,7 +26295,7 @@ save_atom_type_scat.exponential_polynomial_upper_limit The exclusive upper limit of s for which the corresponding exponential polynomial coefficients are valid. - See _atom_type_scat.exponential_polynomial_coeffs. + See _atom_type_scat.exponential_polynomial_coefs. ; _name.category_id atom_type_scat _name.object_id exponential_polynomial_upper_limit