Changeset 71b751d in sasmodels for sasmodels/models/parallelepiped.c

Timestamp:

Aug 14, 2018 12:09:34 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:

86aa992

Parents:

2f8cbb9

Message:

update remaining form factors to use Fq interface

File:

• sasmodels/models/parallelepiped.c (modified) (4 diffs)

sasmodels/models/parallelepiped.c

@@ -6 +6 @@
 
 
-static double
-Iq(double q,
+static void
+Fq(double q,
+    double *F1,
+    double *F2,
     double sld,
     double solvent_sld,
@@ -21 +23 @@
 
     // outer integral (with gauss points), integration limits = 0, 1
-    double outer_total = 0; //initialize integral
-
+    double outer_total_F1 = 0.0; //initialize integral
+    double outer_total_F2 = 0.0; //initialize integral
     for( int i=0; i<GAUSS_N; i++) {
         const double sigma = 0.5 * ( GAUSS_Z[i] + 1.0 );
@@ -29 +31 @@
         // inner integral (with gauss points), integration limits = 0, 1
         // corresponding to angles from 0 to pi/2.
-        double inner_total = 0.0;
+        double inner_total_F1 = 0.0;
+        double inner_total_F2 = 0.0;
         for(int j=0; j<GAUSS_N; j++) {
             const double uu = 0.5 * ( GAUSS_Z[j] + 1.0 );
@@ -36 +39 @@
             const double si1 = sas_sinx_x(mu_proj * sin_uu * a_scaled);
             const double si2 = sas_sinx_x(mu_proj * cos_uu);
-            inner_total += GAUSS_W[j] * square(si1 * si2);
+            const double fq = si1 * si2;
+            inner_total_F1 += GAUSS_W[j] * fq;
+            inner_total_F2 += GAUSS_W[j] * fq * fq;
         }
         // now complete change of inner integration variable (1-0)/(1-(-1))= 0.5
-        inner_total *= 0.5;
+        inner_total_F1 *= 0.5;
+        inner_total_F2 *= 0.5;
 
         const double si = sas_sinx_x(mu * c_scaled * sigma);
-        outer_total += GAUSS_W[i] * inner_total * si * si;
+        outer_total_F1 += GAUSS_W[i] * inner_total_F1 * si;
+        outer_total_F2 += GAUSS_W[i] * inner_total_F2 * si * si;
     }
     // now complete change of outer integration variable (1-0)/(1-(-1))= 0.5
-    outer_total *= 0.5;
+    outer_total_F1 *= 0.5;
+    outer_total_F2 *= 0.5;
 
     // Multiply by contrast^2 and convert from [1e-12 A-1] to [cm-1]
     const double V = form_volume(length_a, length_b, length_c);
-    const double drho = (sld-solvent_sld);
-    return 1.0e-4 * square(drho * V) * outer_total;
+    const double contrast = (sld-solvent_sld);
+    const double s = contrast * V;
+    *F1 = 1.0e-2 * s * outer_total_F1;
+    *F2 = 1.0e-4 * s * s * outer_total_F2;
 }
-
 
 static double