Changeset e83f2a0 in sasmodels

Timestamp:

Dec 20, 2016 4:33:01 PM (8 years ago)

Author:

Paul Kienzle <pkienzle@…>

Branches:

master, core_shell_microgels, costrafo411, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests

Children:

21fbab1

Parents:

2586093f

Message:

round to nearest n_shells rather than truncate; use integer n_shells to compute volume

Location:

sasmodels/models

Files:

• spherical_sld.c (modified) (4 diffs)
• spherical_sld.py (modified) (3 diffs)

sasmodels/models/spherical_sld.c

@@ -1 +1 @@
 static double form_volume(
-    int n_shells,
+    double fp_n_shells,
     double thickness[],
     double interface[])
 {
+    int n_shells= (int)(fp_n_shells + 0.5);
     double r = 0.0;
     for (int i=0; i < n_shells; i++) {
@@ -20 +21 @@
         return pow(z, nu);
     } else if (shape==2) {
-        return 1.0 - pow(1. - z, nu);
+        return 1.0 - pow(1.0 - z, nu);
     } else if (shape==3) {
         return expm1(-nu*z)/expm1(-nu);
@@ -44 +45 @@
 static double Iq(
     double q,
-    int n_shells,
+    double fp_n_shells,
     double sld_solvent,
     double sld[],
@@ -51 +52 @@
     double shape[],
     double nu[],
-    int n_steps)
+    double fp_n_steps)
 {
     // iteration for # of shells + core + solvent
+    int n_shells = (int)(fp_n_shells + 0.5);
+    int n_steps = (int)(fp_n_steps + 0.5);
     double f=0.0;
     double r=0.0;

sasmodels/models/spherical_sld.py

@@ -233 +233 @@
     """
 
+    n_shells = int(n_shells + 0.5)
+    n_steps = int(n_steps + 0.5)
     z = []
     rho = []
@@ -240 +242 @@
     rho.append(sld[0])
 
-    for i in range(0, int(n_shells)):
+    for i in range(0, n_shells):
         z_next += thickness[i]
         z.append(z_next)
@@ -261 +263 @@
 def ER(n_shells, thickness, interface):
     """Effective radius"""
-    n_shells = int(n_shells)
+    n_shells = int(n_shells + 0.5)
     total = (np.sum(thickness[:n_shells], axis=1)
              + np.sum(interface[:n_shells], axis=1))