Changeset e44432d in sasmodels for sasmodels/models

Timestamp:

Oct 19, 2018 3:46:26 PM (6 years ago)

Author:

Paul Kienzle <pkienzle@…>

Branches:

master, core_shell_microgels, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests

Children:

be43e39

Parents:

2586ab72

Message:

support hollow models in structure factor calculations

Location:

sasmodels/models

Files:

• hollow_cylinder.c (modified) (5 diffs)
• hollow_rectangular_prism.c (modified) (2 diffs)
• hollow_rectangular_prism_thin_walls.c (modified) (2 diffs)
• vesicle.c (modified) (2 diffs)

sasmodels/models/hollow_cylinder.c

@@ -2 +2 @@
 
 static double
-_fq(double qab, double qc,
-    double radius, double thickness, double length)
+shell_volume(double radius, double thickness, double length)
 {
-    const double lam1 = sas_2J1x_x((radius+thickness)*qab);
-    const double lam2 = sas_2J1x_x(radius*qab);
-    const double gamma_sq = square(radius/(radius+thickness));
-    //Note: lim_{thickness -> 0} psi = sas_J0(radius*qab)
-    //Note: lim_{radius -> 0} psi = sas_2J1x_x(thickness*qab)
-    const double psi = (lam1 - gamma_sq*lam2)/(1.0 - gamma_sq);    //SRK 10/19/00
-    const double t2 = sas_sinx_x(0.5*length*qc);
-    return psi*t2;
-}
-
-// TODO: interface to form_volume/shell_volume not yet settled
-static double
-shell_volume(double *total, double radius, double thickness, double length)
-{
-    *total = M_PI*length*square(radius+thickness);
-    return *total - M_PI*length*radius*radius;
+    return M_PI*length*(square(radius+thickness) - radius*radius);
 }
 
@@ -26 +10 @@
 form_volume(double radius, double thickness, double length)
 {
-    double total;
-    return shell_volume(&total, radius, thickness, length);
+    return M_PI*length*square(radius+thickness);
 }
 
@@ -62 +45 @@
 }
 
+static double
+_fq(double qab, double qc,
+    double radius, double thickness, double length)
+{
+    const double lam1 = sas_2J1x_x((radius+thickness)*qab);
+    const double lam2 = sas_2J1x_x(radius*qab);
+    const double gamma_sq = square(radius/(radius+thickness));
+    //Note: lim_{thickness -> 0} psi = sas_J0(radius*qab)
+    //Note: lim_{radius -> 0} psi = sas_2J1x_x(thickness*qab)
+    const double psi = (lam1 - gamma_sq*lam2)/(1.0 - gamma_sq);    //SRK 10/19/00
+    const double t2 = sas_sinx_x(0.5*length*qc);
+    return psi*t2;
+}
+
 static void
 Fq(double q, double *F1, double *F2, double radius, double thickness, double length,
@@ -81 +78 @@
     total_F1 *= 0.5*(upper-lower);
     total_F2 *= 0.5*(upper-lower);
-    const double s = (sld - solvent_sld) * form_volume(radius, thickness, length);
+    const double s = (sld - solvent_sld) * shell_volume(radius, thickness, length);
     *F1 = 1e-2 * s * total_F1;
     *F2 = 1e-4 * s*s * total_F2;
@@ -93 +90 @@
 {
     const double form = _fq(qab, qc, radius, thickness, length);
-    const double s = (sld - solvent_sld) * form_volume(radius, thickness, length);
+    const double s = (sld - solvent_sld) * shell_volume(radius, thickness, length);
     return 1.0e-4*square(s * form);
 }

sasmodels/models/hollow_rectangular_prism.c

@@ -1 @@
-// TODO: interface to form_volume/shell_volume not yet settled
 static double
-shell_volume(double *total, double length_a, double b2a_ratio, double c2a_ratio, double thickness)
+shell_volume(double length_a, double b2a_ratio, double c2a_ratio, double thickness)
 {
-    double length_b = length_a * b2a_ratio;
-    double length_c = length_a * c2a_ratio;
-    double a_core = length_a - 2.0*thickness;
-    double b_core = length_b - 2.0*thickness;
-    double c_core = length_c - 2.0*thickness;
-    double vol_core = a_core * b_core * c_core;
-    *total = length_a * length_b * length_c;
-    return *total - vol_core;
+    const double length_b = length_a * b2a_ratio;
+    const double length_c = length_a * c2a_ratio;
+    const double form_volume = length_a * length_b * length_c;
+    const double a_core = length_a - 2.0*thickness;
+    const double b_core = length_b - 2.0*thickness;
+    const double c_core = length_c - 2.0*thickness;
+    const double core_volume = a_core * b_core * c_core;
+    return form_volume - core_volume;
 }
 
@@ -16 +15 @@
 form_volume(double length_a, double b2a_ratio, double c2a_ratio, double thickness)
 {
-    double total;
-    return shell_volume(&total, length_a, b2a_ratio, c2a_ratio, thickness);
+    const double length_b = length_a * b2a_ratio;
+    const double length_c = length_a * c2a_ratio;
+    const double form_volume = length_a * length_b * length_c;
+    return form_volume;
 }
 
 static double
 effective_radius(int mode, double length_a, double b2a_ratio, double c2a_ratio, double thickness)
-//effective_radius_type = ["equivalent sphere","half length_a", "half length_b", "half length_c",
-//                         "equivalent outer circular cross-section","half ab diagonal","half diagonal"]
 // NOTE length_a is external dimension!
 {

sasmodels/models/hollow_rectangular_prism_thin_walls.c

@@ -1 @@
-// TODO: interface to form_volume/shell_volume not yet settled
 static double
-shell_volume(double *total, double length_a, double b2a_ratio, double c2a_ratio)
+shell_volume(double length_a, double b2a_ratio, double c2a_ratio)
 {
-    double length_b = length_a * b2a_ratio;
-    double length_c = length_a * c2a_ratio;
-    double vol_shell = 2.0 * (length_a*length_b + length_a*length_c + length_b*length_c);
-    *total = length_a * length_b * length_c;
-    return vol_shell;
+    const double length_b = length_a * b2a_ratio;
+    const double length_c = length_a * c2a_ratio;
+    const double shell_volume = 2.0 * (length_a*length_b + length_a*length_c + length_b*length_c);
+    return shell_volume;
 }
 
@@ -13 +11 @@
 form_volume(double length_a, double b2a_ratio, double c2a_ratio)
 {
-    double total;
-    return shell_volume(&total, length_a, b2a_ratio, c2a_ratio);
+    const double length_b = length_a * b2a_ratio;
+    const double length_c = length_a * c2a_ratio;
+    const double form_volume = length_a * length_b * length_c;
+    return form_volume;
 }
-
 
 static double

sasmodels/models/vesicle.c

@@ -1 @@
-// TODO: interface to form_volume/shell_volume not yet settled
 static double
-shell_volume(double *total, double radius, double thickness)
+shell_volume(double radius, double thickness)
 {
-    //note that for the vesicle model, the volume is ONLY the shell volume
-    *total = M_4PI_3 * cube(radius+thickness);
-    return *total - M_4PI_3*cube(radius);
+    return M_4PI_3 * (cube(radius+thickness) - cube(radius));
 }
 
@@ -11 +8 @@
 form_volume(double radius, double thickness)
 {
-    //note that for the vesicle model, the volume is ONLY the shell volume
-    double total;
-    return shell_volume(&total, radius, thickness);
+    return M_4PI_3 * cube(radius+thickness);
 }
+
 
 static double