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

Timestamp:

Aug 14, 2018 10:09:34 AM (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/core_shell_bicelle_elliptical.c (modified) (3 diffs)

sasmodels/models/core_shell_bicelle_elliptical.c

@@ -10 +10 @@
 }
 
-static double
-Iq(double q,
+static void
+Fq(double q,
+    double *F1,
+    double *F2,
     double r_minor,
     double x_core,
@@ -36 +38 @@
 
     //initialize integral
-    double outer_sum = 0.0;
+    double outer_total_F1 = 0.0;
+    double outer_total_F2 = 0.0;
     for(int i=0;i<GAUSS_N;i++) {
         //setup inner integral over the ellipsoidal cross-section
-        //const double va = 0.0;
-        //const double vb = 1.0;
         //const double cos_theta = ( GAUSS_Z[i]*(vb-va) + va + vb )/2.0;
         const double cos_theta = ( GAUSS_Z[i] + 1.0 )/2.0;
@@ -48 +49 @@
         const double si1 = sas_sinx_x(halfheight*qc);
         const double si2 = sas_sinx_x((halfheight+thick_face)*qc);
-        double inner_sum=0.0;
+        double inner_total_F1 = 0;
+        double inner_total_F2 = 0;
         for(int j=0;j<GAUSS_N;j++) {
             //76 gauss points for the inner integral (WAS 20 points,so this may make unecessarily slow, but playing safe)
-            // inner integral limits
-            //const double vaj=0.0;
-            //const double vbj=M_PI;
-            //const double phi = ( GAUSS_Z[j]*(vbj-vaj) + vaj + vbj )/2.0;
-            const double phi = ( GAUSS_Z[j] +1.0)*M_PI_2;
-            const double rr = sqrt(r2A - r2B*cos(phi));
+            //const double beta = ( GAUSS_Z[j]*(vbj-vaj) + vaj + vbj )/2.0;
+            const double beta = ( GAUSS_Z[j] +1.0)*M_PI_2;
+            const double rr = sqrt(r2A - r2B*cos(beta));
             const double be1 = sas_2J1x_x(rr*qab);
             const double be2 = sas_2J1x_x((rr+thick_rim)*qab);
-            const double fq = dr1*si1*be1 + dr2*si2*be2 + dr3*si2*be1;
+            const double f = dr1*si1*be1 + dr2*si2*be2 + dr3*si2*be1;
 
-            inner_sum += GAUSS_W[j] * fq * fq;
+            inner_total_F1 += GAUSS_W[j] * f;
+            inner_total_F2 += GAUSS_W[j] * f * f;
         }
         //now calculate outer integral
-        outer_sum += GAUSS_W[i] * inner_sum;
+        outer_total_F1 += GAUSS_W[i] * inner_total_F1;
+        outer_total_F2 += GAUSS_W[i] * inner_total_F2;
     }
+    // now complete change of integration variables (1-0)/(1-(-1))= 0.5
+    outer_total_F1 *= 0.25;
+    outer_total_F2 *= 0.25;
 
-    return outer_sum*2.5e-05;
+    //convert from [1e-12 A-1] to [cm-1]
+    *F1 = 1e-2*outer_total_F1;
+    *F2 = 1e-4*outer_total_F2;
 }