Changeset c036ddb in sasmodels for sasmodels/models

Timestamp:

Aug 7, 2018 10:45:45 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:

7e923c2

Parents:

7b0abf8

Message:

refactor so Iq is not needed if Fq is defined

Location:

sasmodels/models

Files:

• core_shell_sphere.py (modified) (1 diff)
• ellipsoid.c (modified) (4 diffs)
• ellipsoid.py (modified) (1 diff)
• sphere.c (modified) (2 diffs)
• sphere.py (modified) (1 diff)

sasmodels/models/core_shell_sphere.py

@@ -58 +58 @@
 title = "Form factor for a monodisperse spherical particle with particle with a core-shell structure."
 description = """
-    F^2(q) = 3/V_s [V_c (sld_core-sld_shell) (sin(q*radius)-q*radius*cos(q*radius))/(q*radius)^3
-                   + V_s (sld_shell-sld_solvent) (sin(q*r_s)-q*r_s*cos(q*r_s))/(q*r_s)^3]
+    F(q) = [V_c (sld_core-sld_shell) 3 (sin(q*radius)-q*radius*cos(q*radius))/(q*radius)^3
+            + V_s (sld_shell-sld_solvent) 3 (sin(q*r_s)-q*r_s*cos(q*r_s))/(q*r_s)^3]
 
             V_s: Volume of the sphere shell

sasmodels/models/ellipsoid.c

@@ -5 +5 @@
 }
 
+/* Fq overrides Iq
 static  double
 Iq(double q,
@@ -20 +21 @@
     //     i(h) = int_0^1 Phi^2(h a sqrt(1 + u^2(v^2-1)) du
     const double v_square_minus_one = square(radius_polar/radius_equatorial) - 1.0;
-  
+
     // translate a point in [-1,1] to a point in [0, 1]
     // const double u = GAUSS_Z[i]*(upper-lower)/2 + (upper+lower)/2;
@@ -36 +37 @@
     const double s = (sld - sld_solvent) * form_volume(radius_polar, radius_equatorial);
     return 1.0e-4 * s * s * form;
-} 
+}
+*/
 
 static void
@@ -72 +74 @@
     const double form_avg = total_F1*zm;
     const double s = (sld - sld_solvent) * form_volume(radius_polar, radius_equatorial);
+    *F1 = 1e-2 * s * form_avg;
     *F2 = 1e-4 * s * s * form_squared_avg;
-    *F1 = 1e-2 * s * form_avg;
 }
-
-
-
-
-
 
 static double

sasmodels/models/ellipsoid.py

@@ -161 +161 @@
              ]
 
+
 source = ["lib/sas_3j1x_x.c", "lib/gauss76.c", "ellipsoid.c"]
+
+have_Fq = True
 
 def ER(radius_polar, radius_equatorial):

sasmodels/models/sphere.c

@@ -4 +4 @@
 }
 
+// TODO: remove Iq when Iqxy can use Fq directly
 static double Iq(double q, double sld, double sld_solvent, double radius)
 {
@@ -11 +12 @@
 static void Fq(double q, double *F1,double *F2, double sld, double solvent_sld, double radius)
 {
-    const double fq = sphere_volume(radius) * sas_3j1x_x(q*radius);
+    const double fq = sas_3j1x_x(q*radius);
     const double contrast = (sld - solvent_sld);
-    const double form = 1e-2*contrast * fq;
-    *F1= form;
+    const double form = 1e-2 * contrast * sphere_volume(radius) * fq;
+    *F1 = form;
     *F2 = form*form;
 }

sasmodels/models/sphere.py

@@ -67 +67 @@
              ]
 
-source = ["lib/sas_3j1x_x.c", "lib/sphere_form.c", "sphere.c"]
+source = ["lib/sas_3j1x_x.c", "lib/sphere_form.c"]
 
+c_code = """
+static double form_volume(double radius)
+{
+    return sphere_volume(radius);
+}
+
+static void Fq(double q, double *F1,double *F2, double sld, double solvent_sld, double radius)
+{
+    const double fq = sas_3j1x_x(q*radius);
+    const double contrast = (sld - solvent_sld);
+    const double form = 1e-2 * contrast * sphere_volume(radius) * fq;
+    *F1 = form;
+    *F2 = form*form;
+}
+"""
+
+# TODO: figure this out by inspection
+have_Fq = True
 
 def ER(radius):