Changeset c95dc908 in sasmodels

Timestamp:

Feb 17, 2015 6:18:18 PM (10 years ago)

Author:

ajj

Branches:

master, core_shell_microgels, costrafo411, magnetic_model, release_v0.94, release_v0.95, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests

Children:

87fce00

Parents:

0706431

Message:

Fixes to bcc paracrystal model

Note - this model requires calculation using double precision

Location:

sasmodels/models

Files:

• bcc.c (modified) (2 diffs)
• bcc.py (modified) (2 diffs)

sasmodels/models/bcc.c

@@ -39 +39 @@
     double sn, cn;
     SINCOS(qr, sn, cn);
-    const double bes = qr==0.0 ? 1.0 : 3.0*(sn-qr*cn)/(qr*qr*qr);
+    const double bes = (qr == 0.0 ? 1.0 : 3.0*(sn-qr*cn)/(qr*qr*qr));
     const double fq = bes * (sld - solvent_sld)*form_volume(radius);
     return 1.0e-4*fq*fq;
@@ -67 +67 @@
                 //setup inner integral over the ellipsoidal cross-section
                 double summj=0.0;
-                const double zi = ( Gauss150Z[i]*(vb-va) + va + vb )/2.0;               //the outer dummy is phi
+                const double zphi = ( Gauss150Z[i]*(vb-va) + va + vb )/2.0;             //the outer dummy is phi
                 for(int j=0;j<150;j++) {
                         //20 gauss points for the inner integral
-                        double zij = ( Gauss150Z[j]*(vbj-vaj) + vaj + vbj )/2.0;                //the inner dummy is theta
-                        double yyy = Gauss150Wt[j] * _BCC_Integrand(q,dnn,d_factor,zi,zij);
+                        double ztheta = ( Gauss150Z[j]*(vbj-vaj) + vaj + vbj )/2.0;             //the inner dummy is theta
+                        double yyy = Gauss150Wt[j] * _BCC_Integrand(q,dnn,d_factor,ztheta,zphi);
                         summj += yyy;
                 }

sasmodels/models/bcc.py

@@ -1 +1 @@
 #bcc paracrystal model
 #note model title and parameter table are automatically inserted
+#note - calculation requires double precision
 """
 Calculates the scattering from a **body-centered cubic lattice** with paracrystalline distortion. Thermal vibrations
@@ -107 +108 @@
 demo = dict(
     scale=1, background=0,
-    dnn=200, d_factor=0.05, sld=6, solvent_sld=1,
-    radius=20,
+    dnn=220, d_factor=0.06, sld=4, solvent_sld=1,
+    radius=40,
     theta=60, phi=60, psi=60,
-    radius_pd=.2, radius_pd_n=8,
+    radius_pd=.2, radius_pd_n=0.2,
     theta_pd=15, theta_pd_n=0,
     phi_pd=15, phi_pd_n=0,