From 54f8635694ed1b9504886896c430e25b97b5bcb3 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Mon, 16 Mar 2026 23:20:02 +0900 Subject: [PATCH 01/22] Add torus elliptical shell model implementation in C and Python --- sasmodels/models/torus_elliptical_shell.c | 89 +++++++++++++++ sasmodels/models/torus_elliptical_shell.py | 123 +++++++++++++++++++++ 2 files changed, 212 insertions(+) create mode 100644 sasmodels/models/torus_elliptical_shell.c create mode 100644 sasmodels/models/torus_elliptical_shell.py diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c new file mode 100644 index 00000000..1bd0f61e --- /dev/null +++ b/sasmodels/models/torus_elliptical_shell.c @@ -0,0 +1,89 @@ +static double form_volume(double radius, double core_radius, double thickness, + double nu) { + double a = core_radius; + double b = nu * a; + double ao = a + thickness; + double bo = nu * ao; + double area = M_PI * ao * bo - M_PI * a * b; + return 2.0 * M_PI * radius * area; +} + +static double F_torus(double Q, double theta, double R, double x, double nu, + double delta_eta) { + // integral_{R - x}^{R + x} + // 4 * pi * r * J0(Q * r * sin(theta)) * ganmma + // sinx_x(Q * ganmma * cos(theta)) dr + + // Set lower integration bound to R-x (not min(R-x,0)), since a torus has a + // hole and R-x > 0 is always valid. + + double gamma, int_r_delta, r, f_total, gamma_arg; + const double square_x = square(x); + const double Q_sin_theta = Q * sin(theta); + const double Q_cos_theta = Q * cos(theta); + + f_total = 0.0; + + if (Q_sin_theta == 0.0) { + // If Q * sin(theta) is zero, the integral simplifies to a constant + // value since J0(0) = 1 and sin(0) = 0. + return 4.0 * M_PI * R * x * + delta_eta; // integral over [R - x, R + x] is just a constant + } + + for (int i = 0; i < GAUSS_N; i++) { + // translate a point in[-1, 1] to a point in[R - x, R + x] + r = GAUSS_Z[i] * x + R; + + // gamma = nu * sqrt(fmax(square_x - square(r - R), 0.0)); +#ifdef USE_OPENCL // if you can use OpenCL, use the step function. + gamma_arg = square_x - square(r - R); + gamma = nu * sqrt(fabs(gamma_arg)) * step(0.0, gamma_arg); +#else + gamma = nu * sqrt(fmax(square_x - square(r - R), 0.0)); +#endif + + int_r_delta = + r * sas_J0(r * Q_sin_theta) * sin(gamma * Q_cos_theta) / Q_cos_theta; + f_total += GAUSS_W[i] * int_r_delta; + } + + return 4.0 * M_PI * f_total * x * + delta_eta; // multiply by x to get the integral over [R - x, R + x] +} + +static double Iq_non_correlation(double q, double radius, double core_radius, + double thickness, double nu, double sld_core, + double sld_shell, double sld_solvent) { + // integral_{0}^{pi / 2} + // | F_torus(Q, theta, R, core_radius + thickness, nu, sld_shell - + // sld_solvent) // shell + // - F_torus(Q, theta, R, core_radius, nu, sld_core - sld_solvent) // + // core + // |^2 dtheta + double F_diff, theta; + double I_total = 0.0; + + for (int i = 0; i < GAUSS_N; i++) { + // translate a point in[-1, 1] to a point in[0, pi / 2] + theta = GAUSS_Z[i] * M_PI_4 + M_PI_4; + + F_diff = F_torus(q, theta, radius, core_radius + thickness, nu, + sld_shell - sld_solvent) - + F_torus(q, theta, radius, core_radius, nu, sld_shell - sld_core); + + I_total += GAUSS_W[i] * square(F_diff) * sin(theta); + } + + return I_total * + M_PI_4; // multiply by pi/4 to get the integral over [0, pi/2] +} + +static double Iq(double q, double radius, double core_radius, double thickness, + double nu, double sld_core, double sld_shell, + double sld_solvent, double zeta, double kappa) { + double Sq = 1 + (kappa / (1 + square(q * zeta))); + + return Sq * Iq_non_correlation(q, radius, core_radius, thickness, nu, + sld_core, sld_shell, sld_solvent); +} diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py new file mode 100644 index 00000000..42c47420 --- /dev/null +++ b/sasmodels/models/torus_elliptical_shell.py @@ -0,0 +1,123 @@ +r""" +Definition +---------- + +This model computes the scattering from a torus with an elliptical tube +cross-section and a concentric shell. + +The geometric parameters are: + +* $R$: major (ring) radius of the torus centerline +* $a$: core minor radius in the radial direction +* $\nu$: aspect ratio of the elliptical cross-section, defined as $\nu = b/a$, + where $b$ is the core minor radius in the vertical direction +* $t$: shell thickness + +The same aspect ratio $\nu$ is used for both the core and outer cross-sections, +so the outer semi-axes are $a+t$ and $\nu(a+t)$. + +For a given orientation angle $\theta$ between the torus symmetry axis and +$\vec q$, the kernel evaluates the amplitude using a numerical integral over +the tube section: + +.. math:: + + F(q,\theta; x, \Delta\rho) + = 4\pi\,\Delta\rho\int_{R-x}^{R+x} + r\,J_0\!\left(qr\sin\theta\right) + \frac{\sin\!\left(q\,\gamma\cos\theta\right)}{q\cos\theta}\,dr + +with + +.. math:: + + \gamma = \nu\sqrt{x^2-(r-R)^2} + +The core-shell amplitude is formed from outer and inner contributions: + +.. math:: + + F_{cs}(q,\theta) = + F\!\left(q,\theta;a + t,\rho_{shell}-\rho_{solvent}\right) + -F\!\left(q,\theta;a,\rho_{shell}-\rho_{core}\right) + +and the orientationally averaged intensity is + +.. math:: + + I(q) = S(q)\int_0^{\pi/2}\!\left|F_{cs}(q,\theta)\right|^2\sin\theta\,d\theta + +where + +.. math:: + + S(q)=1+\frac{\kappa}{1+(q\zeta)^2} + +Here $S(q)$ represents the structure factor accounting for +interparticle correlations. + +The shell volume used by the kernel is + +.. math:: + + V = 2\pi R\left[\pi(a+t)\nu(a+t) - \pi a(\nu a)\right] + +.. note:: + + The C kernel integrates over $r \in [R-x, R+x]$, so the model assumes an + open torus hole and is only geometrically meaningful when $R > a+t$. + +References +---------- +#. T. Kawaguchi, *J. Appl. Crystallogr*, 34(2001) 580-584 +#. S. Förster, *J. Phys. Chem.*, 103(1999) 6657-6668 +#. M. J. Hollamby, *Angew. Chem. Int. Ed.* 55(2016) 9890 + +Authorship and Verification +--------------------------- + +* **Author:** Itsuki Tajima and Yuhei Yamada +* **Last Modified by:** +* **Last Reviewed by:** +""" + +from numpy import inf + +# ---- SasView model metadata ------------------------------------------------- +name = "torus_elliptical_shell" +title = "core-shell torus with elliptical cross-section" +description = "Core-shell torus with elliptical tube cross-section" +parameters = [ + # name units default [min, max] type description + ["radius", "Ang", 100.0, [0, inf], "volume", "Torus major radius R"], + [ + "core_radius", + "Ang", + 5.0, + [0, inf], + "volume", + "Elliptical core minor radius a", + ], + ["thickness", "Ang", 2.0, [0, inf], "volume", "Shell thickness"], + ["nu", "", 1.0, [0.1, 10.0], "volume", "Aspect ratio b/a"], + ["sld_core", "1e-6/Ang^2", 0.0, [-inf, inf], "sld", "Core SLD"], + ["sld_shell", "1e-6/Ang^2", 1.0, [-inf, inf], "sld", "Shell SLD"], + ["sld_solvent", "1e-6/Ang^2", 0.0, [-inf, inf], "sld", "Solvent SLD"], + ["zeta", "Ang", 0.0, [-inf, inf], "", "a correlation length"], + [ + "kappa", + "", + 0.0, + [-inf, inf], + "", + "the strength of interactions via the isothermal compressibility", + ], +] + +# -- tell sasmodels that a C kernel is provided ------------------------------- +source = [ + "lib/polevl.c", + "lib/sas_j0.c", + "lib/gauss76.c", + "torus_elliptical_shell.c", +] # compiled together with default libs From 9cf010fd81322f5ab7f1219ef53e41b259706bf9 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Mon, 16 Mar 2026 23:20:19 +0900 Subject: [PATCH 02/22] Update author information in torus elliptical shell model --- sasmodels/models/torus_elliptical_shell.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py index 42c47420..693204a5 100644 --- a/sasmodels/models/torus_elliptical_shell.py +++ b/sasmodels/models/torus_elliptical_shell.py @@ -76,7 +76,7 @@ Authorship and Verification --------------------------- -* **Author:** Itsuki Tajima and Yuhei Yamada +* **Author:** Itsuki Tajima and Yuhei Yamada (Github username: Indigo Carmine) * **Last Modified by:** * **Last Reviewed by:** """ From 1c758a0439ac2b6650a5ceeb93a660967fc80d80 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Tue, 17 Mar 2026 01:41:46 +0900 Subject: [PATCH 03/22] Add schematic image for torus elliptical shell geometry and update documentation --- .../img/torus_elliptical_shell_geometry.png | Bin 0 -> 127972 bytes sasmodels/models/torus_elliptical_shell.py | 17 ++++++++--------- 2 files changed, 8 insertions(+), 9 deletions(-) create mode 100644 sasmodels/models/img/torus_elliptical_shell_geometry.png diff --git a/sasmodels/models/img/torus_elliptical_shell_geometry.png b/sasmodels/models/img/torus_elliptical_shell_geometry.png new file mode 100644 index 0000000000000000000000000000000000000000..0fad3468ade0c618509b3b14736e069595a8fbb1 GIT binary patch literal 127972 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References ---------- @@ -76,7 +74,7 @@ Authorship and Verification --------------------------- -* **Author:** Itsuki Tajima and Yuhei Yamada (Github username: Indigo Carmine) +* **Author:** Itsuki Tajima and Yuhei Yamada (Github username: Indigo Carmine, https://orcid.org/0009-0003-9780-4135) * **Last Modified by:** * **Last Reviewed by:** """ @@ -87,6 +85,7 @@ name = "torus_elliptical_shell" title = "core-shell torus with elliptical cross-section" description = "Core-shell torus with elliptical tube cross-section" +category = "shape:cylinder" parameters = [ # name units default [min, max] type description ["radius", "Ang", 100.0, [0, inf], "volume", "Torus major radius R"], From c5e33d4eb3bb1b9661989000c9da63c257fc11de Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Thu, 19 Mar 2026 12:38:31 +0900 Subject: [PATCH 04/22] fix the torus elliptical shell model by removing the unnecessary fmax and the structure factor. --- sasmodels/models/torus_elliptical_shell.c | 28 +++++----------------- sasmodels/models/torus_elliptical_shell.py | 19 +++------------ 2 files changed, 9 insertions(+), 38 deletions(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index 1bd0f61e..6371e429 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -35,16 +35,9 @@ static double F_torus(double Q, double theta, double R, double x, double nu, // translate a point in[-1, 1] to a point in[R - x, R + x] r = GAUSS_Z[i] * x + R; - // gamma = nu * sqrt(fmax(square_x - square(r - R), 0.0)); -#ifdef USE_OPENCL // if you can use OpenCL, use the step function. - gamma_arg = square_x - square(r - R); - gamma = nu * sqrt(fabs(gamma_arg)) * step(0.0, gamma_arg); -#else - gamma = nu * sqrt(fmax(square_x - square(r - R), 0.0)); -#endif + gamma = nu * sqrt(square_x - square(r - R)); - int_r_delta = - r * sas_J0(r * Q_sin_theta) * sin(gamma * Q_cos_theta) / Q_cos_theta; + int_r_delta = r * sas_J0(r * Q_sin_theta) * sas_sinx_x(Q_cos_theta) * gamma; f_total += GAUSS_W[i] * int_r_delta; } @@ -52,9 +45,9 @@ static double F_torus(double Q, double theta, double R, double x, double nu, delta_eta; // multiply by x to get the integral over [R - x, R + x] } -static double Iq_non_correlation(double q, double radius, double core_radius, - double thickness, double nu, double sld_core, - double sld_shell, double sld_solvent) { +static double Iq(double q, double radius, double core_radius, double thickness, + double nu, double sld_core, double sld_shell, + double sld_solvent) { // integral_{0}^{pi / 2} // | F_torus(Q, theta, R, core_radius + thickness, nu, sld_shell - // sld_solvent) // shell @@ -77,13 +70,4 @@ static double Iq_non_correlation(double q, double radius, double core_radius, return I_total * M_PI_4; // multiply by pi/4 to get the integral over [0, pi/2] -} - -static double Iq(double q, double radius, double core_radius, double thickness, - double nu, double sld_core, double sld_shell, - double sld_solvent, double zeta, double kappa) { - double Sq = 1 + (kappa / (1 + square(q * zeta))); - - return Sq * Iq_non_correlation(q, radius, core_radius, thickness, nu, - sld_core, sld_shell, sld_solvent); -} +} \ No newline at end of file diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py index 8998761f..e52efa23 100644 --- a/sasmodels/models/torus_elliptical_shell.py +++ b/sasmodels/models/torus_elliptical_shell.py @@ -59,12 +59,6 @@ Here $S(q)$ represents the structure factor accounting for interparticle correlations. -.. note:: - - The C kernel integrates over $r \in [R-x, R+x]$, so the model assumes an - open torus hole and is only geometrically meaningful when $R > a+t$. - (Probably, you don't call it a donut if the hole is closed!) - References ---------- #. T. Kawaguchi, *J. Appl. Crystallogr*, 34(2001) 580-584 @@ -74,7 +68,7 @@ Authorship and Verification --------------------------- -* **Author:** Itsuki Tajima and Yuhei Yamada (Github username: Indigo Carmine, https://orcid.org/0009-0003-9780-4135) +* **Author:** Itsuki Tajima and Yuhei Yamada (Github user name: Indigo Carmine, https://orcid.org/0009-0003-9780-4135) * **Last Modified by:** * **Last Reviewed by:** """ @@ -102,17 +96,10 @@ ["sld_core", "1e-6/Ang^2", 0.0, [-inf, inf], "sld", "Core SLD"], ["sld_shell", "1e-6/Ang^2", 1.0, [-inf, inf], "sld", "Shell SLD"], ["sld_solvent", "1e-6/Ang^2", 0.0, [-inf, inf], "sld", "Solvent SLD"], - ["zeta", "Ang", 0.0, [-inf, inf], "", "a correlation length"], - [ - "kappa", - "", - 0.0, - [-inf, inf], - "", - "the strength of interactions via the isothermal compressibility", - ], ] +valid = "radius >= core_radius + thickness" + # -- tell sasmodels that a C kernel is provided ------------------------------- source = [ "lib/polevl.c", From 0392af79ff12e4d056fa2c4cb1d322b680cf95c8 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Thu, 19 Mar 2026 12:52:56 +0900 Subject: [PATCH 05/22] Fix calculation in F_torus function by correcting int_r_delta assignment --- sasmodels/models/torus_elliptical_shell.c | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index 6371e429..442d45f5 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -37,7 +37,8 @@ static double F_torus(double Q, double theta, double R, double x, double nu, gamma = nu * sqrt(square_x - square(r - R)); - int_r_delta = r * sas_J0(r * Q_sin_theta) * sas_sinx_x(Q_cos_theta) * gamma; + int_r_delta = + r * sas_J0(r * Q_sin_theta) * sas_sinx_x(Q_cos_theta * gamma) * gamma; f_total += GAUSS_W[i] * int_r_delta; } From 376dd245b8d8c797a10d45245f9a1966c1133f61 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Thu, 19 Mar 2026 13:04:56 +0900 Subject: [PATCH 06/22] Remove mistake condition in F_torus function for Q_sin_theta check --- sasmodels/models/torus_elliptical_shell.c | 7 ------- 1 file changed, 7 deletions(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index 442d45f5..9aab4998 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -24,13 +24,6 @@ static double F_torus(double Q, double theta, double R, double x, double nu, f_total = 0.0; - if (Q_sin_theta == 0.0) { - // If Q * sin(theta) is zero, the integral simplifies to a constant - // value since J0(0) = 1 and sin(0) = 0. - return 4.0 * M_PI * R * x * - delta_eta; // integral over [R - x, R + x] is just a constant - } - for (int i = 0; i < GAUSS_N; i++) { // translate a point in[-1, 1] to a point in[R - x, R + x] r = GAUSS_Z[i] * x + R; From 814325d6453df7c8d65aefda65672eddeef0194b Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Thu, 19 Mar 2026 15:04:57 +0900 Subject: [PATCH 07/22] Initialize variables in F_torus and Iq functions. --- sasmodels/models/torus_elliptical_shell.c | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index 9aab4998..6fdb1a30 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -17,7 +17,7 @@ static double F_torus(double Q, double theta, double R, double x, double nu, // Set lower integration bound to R-x (not min(R-x,0)), since a torus has a // hole and R-x > 0 is always valid. - double gamma, int_r_delta, r, f_total, gamma_arg; + double gamma = 0, int_r_delta = 0, r = 0, f_total = 0, gamma_arg = 0; const double square_x = square(x); const double Q_sin_theta = Q * sin(theta); const double Q_cos_theta = Q * cos(theta); @@ -48,8 +48,7 @@ static double Iq(double q, double radius, double core_radius, double thickness, // - F_torus(Q, theta, R, core_radius, nu, sld_core - sld_solvent) // // core // |^2 dtheta - double F_diff, theta; - double I_total = 0.0; + double F_diff = 0.0, theta = 0.0, I_total = 0.0; for (int i = 0; i < GAUSS_N; i++) { // translate a point in[-1, 1] to a point in[0, pi / 2] From 2cb3bddedca6326d0f232cc0d43de07fd0737ded Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Thu, 19 Mar 2026 15:30:45 +0900 Subject: [PATCH 08/22] fix volume calculation in form_volume and update Iq function to correctly compute unit. --- sasmodels/models/torus_elliptical_shell.c | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index 6fdb1a30..656a35d0 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -1,10 +1,8 @@ static double form_volume(double radius, double core_radius, double thickness, double nu) { - double a = core_radius; - double b = nu * a; - double ao = a + thickness; + double ao = core_radius + thickness; double bo = nu * ao; - double area = M_PI * ao * bo - M_PI * a * b; + double area = M_PI * ao * bo; return 2.0 * M_PI * radius * area; } @@ -17,7 +15,7 @@ static double F_torus(double Q, double theta, double R, double x, double nu, // Set lower integration bound to R-x (not min(R-x,0)), since a torus has a // hole and R-x > 0 is always valid. - double gamma = 0, int_r_delta = 0, r = 0, f_total = 0, gamma_arg = 0; + double gamma = 0, int_r_delta = 0, r = 0, f_total = 0; const double square_x = square(x); const double Q_sin_theta = Q * sin(theta); const double Q_cos_theta = Q * cos(theta); @@ -61,6 +59,8 @@ static double Iq(double q, double radius, double core_radius, double thickness, I_total += GAUSS_W[i] * square(F_diff) * sin(theta); } - return I_total * - M_PI_4; // multiply by pi/4 to get the integral over [0, pi/2] -} \ No newline at end of file + // multiply by pi/4 to get the integral over [0, pi/2] + double result = I_total / form_volume(radius, core_radius, thickness, nu) * + M_PI_4; // A^-1 + return 1e8 * result; // convert from A^-1 to cm^-1 +} From 3b2dd1c23415bd81837a089e6dbc3af968e7f84e Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Thu, 19 Mar 2026 15:44:19 +0900 Subject: [PATCH 09/22] correct file name for J0 function in source list --- sasmodels/models/torus_elliptical_shell.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py index e52efa23..cf54630d 100644 --- a/sasmodels/models/torus_elliptical_shell.py +++ b/sasmodels/models/torus_elliptical_shell.py @@ -103,7 +103,7 @@ # -- tell sasmodels that a C kernel is provided ------------------------------- source = [ "lib/polevl.c", - "lib/sas_j0.c", + "lib/sas_J0.c", "lib/gauss76.c", "torus_elliptical_shell.c", ] # compiled together with default libs From 798a466eaf3c1f0fe1e481f42d6bffff2ad873d3 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Thu, 19 Mar 2026 15:53:52 +0900 Subject: [PATCH 10/22] add test cases for torus elliptical shell model --- sasmodels/models/torus_elliptical_shell.py | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py index cf54630d..7c7e0e98 100644 --- a/sasmodels/models/torus_elliptical_shell.py +++ b/sasmodels/models/torus_elliptical_shell.py @@ -107,3 +107,10 @@ "lib/gauss76.c", "torus_elliptical_shell.c", ] # compiled together with default libs + + +tests = [ + [{}, 1.002266990452620e-03, 2.390925896904364e07], + [{}, 2.009078240301904e-03, 2.366687319304617e07], + [{}, 1.017875911130553e-02, 1.684835184636866e07], +] From e93a80630fa42f93e3a75dbe4488daddd3114481 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Thu, 19 Mar 2026 16:20:41 +0900 Subject: [PATCH 11/22] remove outdated reference to M. J. Hollamby in documentation --- sasmodels/models/torus_elliptical_shell.py | 1 - 1 file changed, 1 deletion(-) diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py index 7c7e0e98..e3d0eb27 100644 --- a/sasmodels/models/torus_elliptical_shell.py +++ b/sasmodels/models/torus_elliptical_shell.py @@ -63,7 +63,6 @@ ---------- #. T. Kawaguchi, *J. Appl. Crystallogr*, 34(2001) 580-584 #. S. Förster, *J. Phys. Chem.*, 103(1999) 6657-6668 -#. M. J. Hollamby, *Angew. Chem. Int. Ed.* 55(2016) 9890 Authorship and Verification --------------------------- From e03af834f375be2552c0805b222513ff49753fe9 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Sat, 21 Mar 2026 16:36:01 +0900 Subject: [PATCH 12/22] Fix: Fq can calculate both F1 and F2; remove division by form_volume --- sasmodels/models/torus_elliptical_shell.c | 44 +++++++++++++++-------- 1 file changed, 30 insertions(+), 14 deletions(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index 656a35d0..3f90248a 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -1,5 +1,6 @@ static double form_volume(double radius, double core_radius, double thickness, - double nu) { + double nu) +{ double ao = core_radius + thickness; double bo = nu * ao; double area = M_PI * ao * bo; @@ -7,7 +8,8 @@ static double form_volume(double radius, double core_radius, double thickness, } static double F_torus(double Q, double theta, double R, double x, double nu, - double delta_eta) { + double delta_eta) +{ // integral_{R - x}^{R + x} // 4 * pi * r * J0(Q * r * sin(theta)) * ganmma // sinx_x(Q * ganmma * cos(theta)) dr @@ -22,7 +24,8 @@ static double F_torus(double Q, double theta, double R, double x, double nu, f_total = 0.0; - for (int i = 0; i < GAUSS_N; i++) { + for (int i = 0; i < GAUSS_N; i++) + { // translate a point in[-1, 1] to a point in[R - x, R + x] r = GAUSS_Z[i] * x + R; @@ -34,21 +37,23 @@ static double F_torus(double Q, double theta, double R, double x, double nu, } return 4.0 * M_PI * f_total * x * - delta_eta; // multiply by x to get the integral over [R - x, R + x] + delta_eta; // multiply by x to get the integral over [R - x, R + x] } -static double Iq(double q, double radius, double core_radius, double thickness, - double nu, double sld_core, double sld_shell, - double sld_solvent) { - // integral_{0}^{pi / 2} +static void Fq(double q, double *F1, double *F2, double radius, double core_radius, double thickness, + double nu, double sld_core, double sld_shell, + double sld_solvent) +{ + // F2 = integral_{0}^{pi / 2} // | F_torus(Q, theta, R, core_radius + thickness, nu, sld_shell - // sld_solvent) // shell // - F_torus(Q, theta, R, core_radius, nu, sld_core - sld_solvent) // // core // |^2 dtheta - double F_diff = 0.0, theta = 0.0, I_total = 0.0; + double F_diff = 0.0, theta = 0.0, F1_total = 0.0, F2_total = 0.0; - for (int i = 0; i < GAUSS_N; i++) { + for (int i = 0; i < GAUSS_N; i++) + { // translate a point in[-1, 1] to a point in[0, pi / 2] theta = GAUSS_Z[i] * M_PI_4 + M_PI_4; @@ -56,11 +61,22 @@ static double Iq(double q, double radius, double core_radius, double thickness, sld_shell - sld_solvent) - F_torus(q, theta, radius, core_radius, nu, sld_shell - sld_core); - I_total += GAUSS_W[i] * square(F_diff) * sin(theta); + F1_total += GAUSS_W[i] * F_diff * sin(theta); + F2_total += GAUSS_W[i] * square(F_diff) * sin(theta); } // multiply by pi/4 to get the integral over [0, pi/2] - double result = I_total / form_volume(radius, core_radius, thickness, nu) * - M_PI_4; // A^-1 - return 1e8 * result; // convert from A^-1 to cm^-1 + + *F1 = 1e-2 * F1_total * M_PI_4; + *F2 = 1e-4 * F2_total * M_PI_4; } + +static double Iq(double q, double radius, double core_radius, double thickness, + double nu, double sld_core, double sld_shell, + double sld_solvent) +{ + double F1 = 0.0, F2 = 0.0; + Fq(q, &F1, &F2, radius, core_radius, thickness, nu, sld_core, sld_shell, + sld_solvent); + return F2; +} \ No newline at end of file From 31498830e674c40ad90773739dee397213775304 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Thu, 26 Mar 2026 12:13:26 +0900 Subject: [PATCH 13/22] Add: volume and radius calculations in torus elliptical shell model --- sasmodels/models/torus_elliptical_shell.c | 47 +++++++++++++++------- sasmodels/models/torus_elliptical_shell.py | 2 + 2 files changed, 34 insertions(+), 15 deletions(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index 3f90248a..bc891739 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -1,15 +1,36 @@ static double form_volume(double radius, double core_radius, double thickness, - double nu) -{ + double nu) { double ao = core_radius + thickness; double bo = nu * ao; double area = M_PI * ao * bo; return 2.0 * M_PI * radius * area; } +static double radius_from_volume(double volume, double core_radius, + double thickness, double nu) { + return cbrt(form_volume(1.0, core_radius, thickness, nu) / M_4PI_3); +} + +static double radius_from_diagonal(double radius, double core_radius, + double thickness, double nu) { + return radius + core_radius + thickness; +} + +static double radius_effective(int mode, double radius, double core_radius, + double thickness, double nu) { + switch (mode) { + case 1: + return radius_from_diagonal(radius, core_radius, thickness, nu); + case 2: + return radius_from_volume(form_volume(radius, core_radius, thickness, nu), + core_radius, thickness, nu); + default: + return radius; + } +} + static double F_torus(double Q, double theta, double R, double x, double nu, - double delta_eta) -{ + double delta_eta) { // integral_{R - x}^{R + x} // 4 * pi * r * J0(Q * r * sin(theta)) * ganmma // sinx_x(Q * ganmma * cos(theta)) dr @@ -24,8 +45,7 @@ static double F_torus(double Q, double theta, double R, double x, double nu, f_total = 0.0; - for (int i = 0; i < GAUSS_N; i++) - { + for (int i = 0; i < GAUSS_N; i++) { // translate a point in[-1, 1] to a point in[R - x, R + x] r = GAUSS_Z[i] * x + R; @@ -37,13 +57,12 @@ static double F_torus(double Q, double theta, double R, double x, double nu, } return 4.0 * M_PI * f_total * x * - delta_eta; // multiply by x to get the integral over [R - x, R + x] + delta_eta; // multiply by x to get the integral over [R - x, R + x] } -static void Fq(double q, double *F1, double *F2, double radius, double core_radius, double thickness, - double nu, double sld_core, double sld_shell, - double sld_solvent) -{ +static void Fq(double q, double* F1, double* F2, double radius, + double core_radius, double thickness, double nu, double sld_core, + double sld_shell, double sld_solvent) { // F2 = integral_{0}^{pi / 2} // | F_torus(Q, theta, R, core_radius + thickness, nu, sld_shell - // sld_solvent) // shell @@ -52,8 +71,7 @@ static void Fq(double q, double *F1, double *F2, double radius, double core_radi // |^2 dtheta double F_diff = 0.0, theta = 0.0, F1_total = 0.0, F2_total = 0.0; - for (int i = 0; i < GAUSS_N; i++) - { + for (int i = 0; i < GAUSS_N; i++) { // translate a point in[-1, 1] to a point in[0, pi / 2] theta = GAUSS_Z[i] * M_PI_4 + M_PI_4; @@ -73,8 +91,7 @@ static void Fq(double q, double *F1, double *F2, double radius, double core_radi static double Iq(double q, double radius, double core_radius, double thickness, double nu, double sld_core, double sld_shell, - double sld_solvent) -{ + double sld_solvent) { double F1 = 0.0, F2 = 0.0; Fq(q, &F1, &F2, radius, core_radius, thickness, nu, sld_core, sld_shell, sld_solvent); diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py index e3d0eb27..afa1008d 100644 --- a/sasmodels/models/torus_elliptical_shell.py +++ b/sasmodels/models/torus_elliptical_shell.py @@ -107,6 +107,8 @@ "torus_elliptical_shell.c", ] # compiled together with default libs +radius_effective_models = ["outer_radius", "equivalent_volume_sphere"] +have_Fq = True tests = [ [{}, 1.002266990452620e-03, 2.390925896904364e07], From 490b663d53bc2344bb31d10f6bdcc92e4ed914a7 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Thu, 26 Mar 2026 12:57:53 +0900 Subject: [PATCH 14/22] Updated test values to reflect changes correcting scale and FormVolume calculations. --- sasmodels/models/torus_elliptical_shell.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py index afa1008d..13c6c12a 100644 --- a/sasmodels/models/torus_elliptical_shell.py +++ b/sasmodels/models/torus_elliptical_shell.py @@ -111,7 +111,7 @@ have_Fq = True tests = [ - [{}, 1.002266990452620e-03, 2.390925896904364e07], - [{}, 2.009078240301904e-03, 2.366687319304617e07], - [{}, 1.017875911130553e-02, 1.684835184636866e07], + [{}, 1.047452236000633e-03, 2.312834927839701e00], + [{}, 2.099653600438444e-03, 2.287247365381240e00], + [{}, 4.208826990208894e-03, 2.186990768206136e00], ] From c0eac413c66dea1f1d188a61e0c3d8444a77b154 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Thu, 26 Mar 2026 14:13:31 +0900 Subject: [PATCH 15/22] feat: separate nu value into core_nu and shell_nu. --- .../img/torus_elliptical_shell_geometry.png | Bin 127972 -> 127527 bytes sasmodels/models/torus_elliptical_shell.c | 50 +++++++++++------- sasmodels/models/torus_elliptical_shell.py | 30 +++++------ 3 files 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zt{DDzf$Lq~8D_6dOGMe!6{WKtb1uS;KRdLbb8(fCO8Hc!#SKsyLebFu91%?XDHMO}CCsz$G}4*p8>x_$%N-1Z(LW|ODU#2Crfh_)L%cE?t3 za=g~JHz>@zHv1#WCa;V+OHBE`0pYs6#RK4KYN#~+xsOAa!O-43-@fq-YP@>VzdBw1 zL;_OK16^<$l*l#E)T8}#%JUe;H0%r-()K_O1iq`3;dZ{}X+id+@o37s;+MX6czc*B zHdYar>ihR(wUky;&+*^qz5Y1Ipe7t8?KKSwH-WLWxH?@&(V_&ZfDsfNj4KTH+zT6O zefu_8Mx}_CP%;=|U%bPNdle7gf%8_FZ1cY-YG7r9o7I)EMD$u^B=fi7%D?tH@H_HY z?iZ>xL+$6w9hg_$jUHFK#^FNs#^LqEA`1$s{5^qtpwo0Z1fRQcVsq~azx}gi(5@SJ z8aFb8=3}MdL>I%&2<%4vlS6lu9{Tk)7s=4k?Hn^1Uk(*LHlEgB@)Pv5aCmVdCtfwbMGfSfe2F)p_aq(n~ zr_k-lH1>Mi%$HNn3R9_XJFkKnY#UT}vV8X3l0ld8?nk9BO+5dXllb?Iw?S{f6l~KR zN4X7D90wlY9hO`MV|phZ#XND+Ct_j_5C5JE3dbM?K!7FHrHgY&j@zb--heTB;Z~%| z9e99UU@pls6*iF6Z|-fSwo&<10rfRiNS*pQhF?|Z!KZfdZZUV*G9t}qu1q?QnM&Ys zXBkDc=T1qq`K5VO5B^8bjtM^P8#lKCynqEmXyXj3JW>gxV;$Fo1kN}rFxM_by+MdnP*8|3~@ZAcH{%U z3mO{wD76M$i}fr#`TLL28ug;t9T*IVH-(=>K%6gjJlE?kAgIQn|PwAJ@xe8sx|X&jE#A=XD2 zMh$HumG2JZkrGfMD7r2tQ*1U5U%d3xJX?8ACKdIt_;j99Br|>CJHKcLVZMTsST-t^ zFBr>97gteg$>6TQXK663O}JEi`Yf()7rsfq=-H_5AWJ|m`ah?o&>fmTy9>-ijcr_W z6)EiQW=id5u7$zGbCPn8ynw{pBX8zSjIk0N!e8reP86+UP8_Tj{me=}?>HuUPi~{< zD&1rs%R)p)fa*jCjJr-=Syvmn2letdzcERl;gjmFi4$G@at&&1d%o>RF9kLHvt+1}s z!fU?gKES6P@Ny$4=||lh|C$oNo)yBn#7bgivC3HWtTt93OEL51r1PlhfNu-$ALc>Z z;>iE4)i8gHpl}KF&I8_9Qr{j*-Zk+bBn$h%YEoAkEIlKwp|(Z)1u{-JmjEpZfjHA% z-UtgqODpaOV|ot`P2@EEupv$Q#)Lf+f|rvf;FU7Cn5Q1KYA67oj=-br Date: Fri, 27 Mar 2026 10:37:36 +0900 Subject: [PATCH 17/22] refactor: update form_volume calculation to use core and shell nu values directly --- sasmodels/models/torus_elliptical_shell.c | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index ba87aa4c..5953ff67 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -1,10 +1,7 @@ static double form_volume(double radius, double core_radius, double thickness, double nu_core, double nu_shell) { - double nu_outer = - (nu_shell * thickness + nu_core * core_radius) / - (thickness + core_radius); // aspect ratio of the outer ellipse double ao = core_radius + thickness; - double bo = nu_outer * ao; + double bo = nu_core * core_radius + nu_shell * thickness; double area = M_PI * ao * bo; return 2.0 * M_PI * radius * area; } From 296848718732df89e9404914ac24ef73323e668f Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Fri, 27 Mar 2026 10:53:05 +0900 Subject: [PATCH 18/22] feat: add case for major radius in radius_effective function and update models list --- sasmodels/models/torus_elliptical_shell.c | 1 + sasmodels/models/torus_elliptical_shell.py | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index 5953ff67..bca662ae 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -27,6 +27,7 @@ static double radius_effective(int mode, double radius, double core_radius, nu_shell); case 2: return radius_from_volume(core_radius, thickness, nu_core, nu_shell); + case 3: default: return radius; } diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py index 0ce99af8..4ca8ac8e 100644 --- a/sasmodels/models/torus_elliptical_shell.py +++ b/sasmodels/models/torus_elliptical_shell.py @@ -107,7 +107,7 @@ "torus_elliptical_shell.c", ] # compiled together with default libs -radius_effective_models = ["outer_radius", "equivalent_volume_sphere"] +radius_effective_models = ["outer_radius", "equivalent_volume_sphere", "maijor_radius"] have_Fq = True tests = [ From bc8c875bdfb275424766d9ea31ac8f8178a22cee Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Fri, 27 Mar 2026 11:16:34 +0900 Subject: [PATCH 19/22] feat: add max_radius function and update radius_effective_models list --- sasmodels/models/torus_elliptical_shell.c | 28 ++++++++++++++++++++++ sasmodels/models/torus_elliptical_shell.py | 2 +- 2 files changed, 29 insertions(+), 1 deletion(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index bca662ae..a045b3ff 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -18,6 +18,32 @@ static double radius_from_diagonal(double radius, double core_radius, return radius + core_radius + thickness; } +static double max_radius(double core_radius, double thickness, double nu_core, + double nu_shell, double torus_radius) { + // equatorial radius of the outer ellipse + double r_e = core_radius + thickness; + + // polar radius of the outer ellipse + double r_p = nu_core * core_radius + nu_shell * thickness; + + double denom = square(r_p) - square(r_e); + + if (denom > 0.0) { + double cos_theta = (torus_radius * r_e) / denom; + + if (fabs(cos_theta) <= 1.0) { + double nu = r_p / r_e; + + double r_max_sq = square(torus_radius) + square(r_e) + + square(r_p) * ((square(nu) - 1.0) / square(nu)); + + return sqrt(r_max_sq); + } + } + + return torus_radius + r_e; +} + static double radius_effective(int mode, double radius, double core_radius, double thickness, double nu_core, double nu_shell) { @@ -28,6 +54,8 @@ static double radius_effective(int mode, double radius, double core_radius, case 2: return radius_from_volume(core_radius, thickness, nu_core, nu_shell); case 3: + return max_radius(core_radius, thickness, nu_core, nu_shell, radius); + case 4: default: return radius; } diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py index 4ca8ac8e..d5a33219 100644 --- a/sasmodels/models/torus_elliptical_shell.py +++ b/sasmodels/models/torus_elliptical_shell.py @@ -107,7 +107,7 @@ "torus_elliptical_shell.c", ] # compiled together with default libs -radius_effective_models = ["outer_radius", "equivalent_volume_sphere", "maijor_radius"] +radius_effective_models = ["outer_radius", "equivalent_volume_sphere", "max_distance_from_center", "maijor_radius"] have_Fq = True tests = [ From 85e1955ba75fddaefc514c70c6495a62eaf3ca40 Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Sat, 28 Mar 2026 01:45:06 +0900 Subject: [PATCH 20/22] refactor: rename core_radius to radius_core and update related parameters --- sasmodels/models/torus_elliptical_shell.c | 46 +++++++++++----------- sasmodels/models/torus_elliptical_shell.py | 10 ++--- 2 files changed, 28 insertions(+), 28 deletions(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index a045b3ff..c3df417e 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -1,30 +1,30 @@ -static double form_volume(double radius, double core_radius, double thickness, +static double form_volume(double radius, double radius_core, double thickness, double nu_core, double nu_shell) { - double ao = core_radius + thickness; - double bo = nu_core * core_radius + nu_shell * thickness; + double ao = radius_core + thickness; + double bo = nu_core * radius_core + nu_shell * thickness; double area = M_PI * ao * bo; return 2.0 * M_PI * radius * area; } -static double radius_from_volume(double core_radius, double thickness, +static double radius_from_volume(double radius_core, double thickness, double nu_core, double nu_shell) { - return cbrt(form_volume(1.0, core_radius, thickness, nu_core, nu_shell) / + return cbrt(form_volume(1.0, radius_core, thickness, nu_core, nu_shell) / M_4PI_3); } -static double radius_from_diagonal(double radius, double core_radius, +static double radius_from_diagonal(double radius, double radius_core, double thickness, double nu_core, double nu_shell) { - return radius + core_radius + thickness; + return radius + radius_core + thickness; } -static double max_radius(double core_radius, double thickness, double nu_core, +static double max_radius(double radius_core, double thickness, double nu_core, double nu_shell, double torus_radius) { // equatorial radius of the outer ellipse - double r_e = core_radius + thickness; + double r_e = radius_core + thickness; // polar radius of the outer ellipse - double r_p = nu_core * core_radius + nu_shell * thickness; + double r_p = nu_core * radius_core + nu_shell * thickness; double denom = square(r_p) - square(r_e); @@ -44,17 +44,17 @@ static double max_radius(double core_radius, double thickness, double nu_core, return torus_radius + r_e; } -static double radius_effective(int mode, double radius, double core_radius, +static double radius_effective(int mode, double radius, double radius_core, double thickness, double nu_core, double nu_shell) { switch (mode) { case 1: - return radius_from_diagonal(radius, core_radius, thickness, nu_core, + return radius_from_diagonal(radius, radius_core, thickness, nu_core, nu_shell); case 2: - return radius_from_volume(core_radius, thickness, nu_core, nu_shell); + return radius_from_volume(radius_core, thickness, nu_core, nu_shell); case 3: - return max_radius(core_radius, thickness, nu_core, nu_shell, radius); + return max_radius(radius_core, thickness, nu_core, nu_shell, radius); case 4: default: return radius; @@ -93,29 +93,29 @@ static double F_torus(double Q, double theta, double R, double x, double nu, } static void Fq(double q, double* F1, double* F2, double radius, - double core_radius, double thickness, double nu_core, + double radius_core, double thickness, double nu_core, double nu_shell, double sld_core, double sld_shell, double sld_solvent) { // F2 = integral_{0}^{pi / 2} - // | F_torus(Q, theta, R, core_radius + thickness, nu, sld_shell - + // | F_torus(Q, theta, R, radius_core + thickness, nu, sld_shell - // sld_solvent) // shell - // - F_torus(Q, theta, R, core_radius, nu, sld_core - sld_solvent) // + // - F_torus(Q, theta, R, radius_core, nu, sld_core - sld_solvent) // // core // |^2 dtheta double F_diff = 0.0, theta = 0.0, F1_total = 0.0, F2_total = 0.0; double nu_outer = - (nu_shell * thickness + nu_core * core_radius) / - (thickness + core_radius); // aspect ratio of the outer ellipse + (nu_shell * thickness + nu_core * radius_core) / + (thickness + radius_core); // aspect ratio of the outer ellipse for (int i = 0; i < GAUSS_N; i++) { // translate a point in[-1, 1] to a point in[0, pi / 2] theta = GAUSS_Z[i] * M_PI_4 + M_PI_4; F_diff = - F_torus(q, theta, radius, core_radius + thickness, nu_outer, + F_torus(q, theta, radius, radius_core + thickness, nu_outer, sld_shell - sld_solvent) - - F_torus(q, theta, radius, core_radius, nu_core, sld_shell - sld_core); + F_torus(q, theta, radius, radius_core, nu_core, sld_shell - sld_core); F1_total += GAUSS_W[i] * F_diff * sin(theta); F2_total += GAUSS_W[i] * square(F_diff) * sin(theta); @@ -127,11 +127,11 @@ static void Fq(double q, double* F1, double* F2, double radius, *F2 = 1e-4 * F2_total * M_PI_4; } -static double Iq(double q, double radius, double core_radius, double thickness, +static double Iq(double q, double radius, double radius_core, double thickness, double nu_core, double nu_shell, double sld_core, double sld_shell, double sld_solvent) { double F1 = 0.0, F2 = 0.0; - Fq(q, &F1, &F2, radius, core_radius, thickness, nu_core, nu_shell, sld_core, + Fq(q, &F1, &F2, radius, radius_core, thickness, nu_core, nu_shell, sld_core, sld_shell, sld_solvent); return F2; } \ No newline at end of file diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py index d5a33219..dbe82c0d 100644 --- a/sasmodels/models/torus_elliptical_shell.py +++ b/sasmodels/models/torus_elliptical_shell.py @@ -82,22 +82,22 @@ # name units default [min, max] type description ["radius", "Ang", 100.0, [0, inf], "volume", "Torus major radius R"], [ - "core_radius", + "radius_core", "Ang", 5.0, [0, inf], "volume", "Elliptical core minor radius a", ], - ["thickness", "Ang", 2.0, [0, inf], "volume", "Shell thickness"], - ["nu_core", "", 1.0, [0.1, 10.0], "volume", "Aspect ratio b/a"], - ["nu_shell", "", 1.0, [0.1, 10.0], "volume", "Aspect ratio of shell cross-section"], + ["thickness", "Ang", 2.0, [0, inf], "volume", "Shell thickness t"], + ["core_nu", "", 1.0, [0.1, 10.0], "volume", "Aspect ratio of core cross-section"], + ["shell_nu", "", 1.0, [0.1, 10.0], "volume", "Aspect ratio of shell cross-section"], ["sld_core", "1e-6/Ang^2", 0.0, [-inf, inf], "sld", "Core SLD"], ["sld_shell", "1e-6/Ang^2", 1.0, [-inf, inf], "sld", "Shell SLD"], ["sld_solvent", "1e-6/Ang^2", 0.0, [-inf, inf], "sld", "Solvent SLD"], ] -valid = "radius >= core_radius + thickness" +valid = "radius >= radius_core + thickness" # -- tell sasmodels that a C kernel is provided ------------------------------- source = [ From 1c25449aa5493aafed2ad0061789714a2875c11b Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Wed, 17 Jun 2026 10:08:48 +0900 Subject: [PATCH 21/22] fix calculation of max_radius --- sasmodels/models/torus_elliptical_shell.c | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/sasmodels/models/torus_elliptical_shell.c b/sasmodels/models/torus_elliptical_shell.c index c3df417e..820abec1 100644 --- a/sasmodels/models/torus_elliptical_shell.c +++ b/sasmodels/models/torus_elliptical_shell.c @@ -34,8 +34,8 @@ static double max_radius(double radius_core, double thickness, double nu_core, if (fabs(cos_theta) <= 1.0) { double nu = r_p / r_e; - double r_max_sq = square(torus_radius) + square(r_e) + - square(r_p) * ((square(nu) - 1.0) / square(nu)); + double r_max_sq = + square(r_p) + square(torus_radius * nu) / (square(nu) - 1.0); return sqrt(r_max_sq); } From da2d11f843d478825746a2a8b41e39666c042c2d Mon Sep 17 00:00:00 2001 From: IndigoCarmine Date: Wed, 17 Jun 2026 10:12:46 +0900 Subject: [PATCH 22/22] use natural lang in radius efffective models --- sasmodels/models/torus_elliptical_shell.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/sasmodels/models/torus_elliptical_shell.py b/sasmodels/models/torus_elliptical_shell.py index dbe82c0d..86d0c55d 100644 --- a/sasmodels/models/torus_elliptical_shell.py +++ b/sasmodels/models/torus_elliptical_shell.py @@ -107,7 +107,7 @@ "torus_elliptical_shell.c", ] # compiled together with default libs -radius_effective_models = ["outer_radius", "equivalent_volume_sphere", "max_distance_from_center", "maijor_radius"] +radius_effective_models = ["outer radius", "equivalent volume sphere", "max distance from center", "radius"] have_Fq = True tests = [