Changeset 6530963 in sasmodels for sasmodels/models/fcc_paracrystal.c

Timestamp:

Sep 9, 2018 6:46:10 AM (6 years ago)

Author:

ajj

Branches:

ticket_1156

Children:

78f8308

Parents:

2c12061

Message:

Updating paracrystal models as per ticket #1156 to rename parameters
from nearest neighbour to lattice spacing

File:

• sasmodels/models/fcc_paracrystal.c (modified) (6 diffs)

sasmodels/models/fcc_paracrystal.c

@@ -1 +1 @@
 static double
-fcc_Zq(double qa, double qb, double qc, double dnn, double d_factor)
+fcc_Zq(double qa, double qb, double qc, double lattice_spacing, double lattice_distortion)
 {
     // Equations from Matsuoka 17-18-19, multiplied by |q|
@@ -16 +16 @@
     //         => exp(a)^2 - 2 cos(d ak) exp(a) + 1)
     //         => (exp(a) - 2 cos(d ak)) * exp(a) + 1
-    const double arg = -0.5*square(dnn*d_factor)*(a1*a1 + a2*a2 + a3*a3);
+    const double arg = -0.5*square(lattice_spacing*lattice_distortion)*(a1*a1 + a2*a2 + a3*a3);
     const double exp_arg = exp(arg);
     const double Zq = -cube(expm1(2.0*arg))
-        / ( ((exp_arg - 2.0*cos(dnn*a1))*exp_arg + 1.0)
-          * ((exp_arg - 2.0*cos(dnn*a2))*exp_arg + 1.0)
-          * ((exp_arg - 2.0*cos(dnn*a3))*exp_arg + 1.0));
+        / ( ((exp_arg - 2.0*cos(lattice_spacing*a1))*exp_arg + 1.0)
+          * ((exp_arg - 2.0*cos(lattice_spacing*a2))*exp_arg + 1.0)
+          * ((exp_arg - 2.0*cos(lattice_spacing*a3))*exp_arg + 1.0));
 
     return Zq;
@@ -29 +29 @@
 // occupied volume fraction calculated from lattice symmetry and sphere radius
 static double
-fcc_volume_fraction(double radius, double dnn)
+fcc_volume_fraction(double radius, double lattice_spacing)
 {
-    return 4.0*sphere_volume(M_SQRT1_2*radius/dnn);
+    return 4.0*sphere_volume(M_SQRT1_2*radius/lattice_spacing);
 }
 
@@ -41 +41 @@
 
 
-static double Iq(double q, double dnn,
-  double d_factor, double radius,
+static double Iq(double q, double lattice_spacing,
+  double lattice_distortion, double radius,
   double sld, double solvent_sld)
 {
@@ -66 +66 @@
             const double qa = qab*cos_phi;
             const double qb = qab*sin_phi;
-            const double form = fcc_Zq(qa, qb, qc, dnn, d_factor);
+            const double form = fcc_Zq(qa, qb, qc, lattice_spacing, lattice_distortion);
             inner_sum += GAUSS_W[j] * form;
         }
@@ -76 +76 @@
     const double Pq = sphere_form(q, radius, sld, solvent_sld);
 
-    return fcc_volume_fraction(radius, dnn) * Pq * Zq;
+    return fcc_volume_fraction(radius, lattice_spacing) * Pq * Zq;
 }
 
 
 static double Iqabc(double qa, double qb, double qc,
-    double dnn, double d_factor, double radius,
+    double lattice_spacing, double lattice_distortion, double radius,
     double sld, double solvent_sld)
 {
     const double q = sqrt(qa*qa + qb*qb + qc*qc);
     const double Pq = sphere_form(q, radius, sld, solvent_sld);
-    const double Zq = fcc_Zq(qa, qb, qc, dnn, d_factor);
-    return fcc_volume_fraction(radius, dnn) * Pq * Zq;
+    const double Zq = fcc_Zq(qa, qb, qc, lattice_spacing, lattice_distortion);
+    return fcc_volume_fraction(radius, lattice_spacing) * Pq * Zq;
 }