Changeset eb87965 in sasmodels for sasmodels/models

Timestamp:

Nov 6, 2017 12:29:25 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:

c11d09f, 1e867a4

Parents:

c15e03c (diff), 82592da (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'ticket-776-orientation' of github.com:sasview/sasmodels into ticket-776-orientation

Location:

sasmodels/models

Files:

• core_shell_bicelle_elliptical.c (modified) (1 diff)
• core_shell_bicelle_elliptical_belt_rough.c (modified) (2 diffs)
• elliptical_cylinder.c (modified) (2 diffs)
• _py_parallelepiped.py (deleted)

sasmodels/models/core_shell_bicelle_elliptical.c

@@ -92 +92 @@
 
     // Compute effective radius in rotated coordinates
-    const double qr_hat = sqrt(square(r_major*qa) + square(r_minor*qb));
-    const double qrshell_hat = sqrt(square((r_major+thick_rim)*qa)
-                                   + square((r_minor+thick_rim)*qb));
+    const double qr_hat = sqrt(square(r_major*qb) + square(r_minor*qa));
+    const double qrshell_hat = sqrt(square((r_major+thick_rim)*qb)
+                                   + square((r_minor+thick_rim)*qa));
     const double be1 = sas_2J1x_x( qr_hat );
     const double be2 = sas_2J1x_x( qrshell_hat );

sasmodels/models/core_shell_bicelle_elliptical_belt_rough.c

@@ -91 +91 @@
           double sigma)
 {
-    // THIS NEEDS TESTING
+    // integrated 2d seems to match 1d reasonably well, except perhaps at very high Q
     // Vol1,2,3 and dr1,2,3 are now for Vcore, Vcore+rim, Vcore+face,
     const double dr1 = -rhor - rhoh + rhoc + rhosolv;
@@ -103 +103 @@
 
     // Compute effective radius in rotated coordinates
-    const double qr_hat = sqrt(square(r_major*qa) + square(r_minor*qb));
+    const double qr_hat = sqrt(square(r_major*qb) + square(r_minor*qa));
     // does this need to be changed for the "missing corners" where there there is no "belt" ?
-    const double qrshell_hat = sqrt(square((r_major+thick_rim)*qa)
-                                   + square((r_minor+thick_rim)*qb));
+    const double qrshell_hat = sqrt(square((r_major+thick_rim)*qb)
+                                   + square((r_minor+thick_rim)*qa));
     const double be1 = sas_2J1x_x( qr_hat );
     const double be2 = sas_2J1x_x( qrshell_hat );

sasmodels/models/elliptical_cylinder.c

@@ -28 +28 @@
         //const double arg = radius_minor*sin_val;
         double inner_sum=0;
-        for(int j=0;j<20;j++) {
-            //20 gauss points for the inner integral
-            const double theta = ( Gauss20Z[j]*(vbj-vaj) + vaj + vbj )/2.0;
+        for(int j=0;j<76;j++) {
+            //20 gauss points for the inner integral, increase to 76, RKH 6Nov2017
+            const double theta = ( Gauss76Z[j]*(vbj-vaj) + vaj + vbj )/2.0;
             const double r = sin_val*sqrt(rA - rB*cos(theta));
             const double be = sas_2J1x_x(q*r);
-            inner_sum += Gauss20Wt[j] * be * be;
+            inner_sum += Gauss76Wt[j] * be * be;
         }
         //now calculate the value of the inner integral
@@ -61 +61 @@
     // Compute:  r = sqrt((radius_major*cos_nu)^2 + (radius_minor*cos_mu)^2)
     // Given:    radius_major = r_ratio * radius_minor
-    const double qr = radius_minor*sqrt(square(r_ratio*qa) + square(qb));
+    const double qr = radius_minor*sqrt(square(r_ratio*qb) + square(qa));
     const double be = sas_2J1x_x(qr);
     const double si = sas_sinx_x(qc*0.5*length);