Changeset 7e0b281 in sasmodels for explore/sc.c

Timestamp:

Apr 17, 2017 6:34:52 PM (8 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:

64ca163

Parents:

cb038a2

Message:

adjust paracrystal equations to better match terminology in Matsuoka paper

File:

• explore/sc.c (modified) (6 diffs)

explore/sc.c

@@ -1 +1 @@
 static double
-_sq_sc(double qa, double qb, double qc, double dnn, double d_factor)
+sc_Zq(double qa, double qb, double qc, double dnn, double d_factor)
 {
     // Rewriting equations for efficiency, accuracy and readability, and so
@@ -8 +8 @@
     const double a3 = qc;
 
-    const double arg = 0.5*square(dnn*d_factor)*(a1*a1 + a2*a2 + a3*a3);
+    const double arg = -0.5*square(dnn*d_factor)*(a1*a1 + a2*a2 + a3*a3);
 
     // Numerator: (1 - exp(a)^2)^3
@@ -16 +16 @@
     //         => exp(a)^2 - 2 cos(xk) exp(a) + 1
     //         => (exp(a) - 2 cos(xk)) * exp(a) + 1
-    const double exp_arg = exp(-arg);
-    const double Sq = -cube(expm1(-2.0*arg))
+    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));
 
-    return Sq;
+    return Zq;
 }
 
 // occupied volume fraction calculated from lattice symmetry and sphere radius
 static double
-_sc_volume_fraction(double radius, double dnn)
+sc_volume_fraction(double radius, double dnn)
 {
     return sphere_volume(radius/dnn);
@@ -98 +98 @@
             const double qa = qab*cos_phi;
             const double qb = qab*sin_phi;
-            const double fq = _sq_sc(qa, qb, qc, dnn, d_factor);
-            inner_sum += fq;
+            const double form = sc_Zq(qa, qb, qc, dnn, d_factor);
+            inner_sum += form;
         }
         inner_sum *= phi_m;  // sum(f(x)dx) = sum(f(x)) dx
@@ -106 +106 @@
     outer_sum *= theta_m/(n*n);
 #endif
-double Sq;
+double Zq;
 if (sym > 0.) {
-    Sq = outer_sum/M_PI_2;
+    Zq = outer_sum/M_PI_2;
 } else {
-    Sq = outer_sum/(4.0*M_PI);
+    Zq = outer_sum/(4.0*M_PI);
 }
 
+    return Zq;
     const double Pq = sphere_form(q, radius, sld, solvent_sld);
-
-    return _sc_volume_fraction(radius, dnn) * Pq * Sq;
+    return sc_volume_fraction(radius, dnn) * Pq * Zq;
 }
 
@@ -133 +133 @@
     q = sqrt(qa*qa + qb*qb + qc*qc);
     const double Pq = sphere_form(q, radius, sld, solvent_sld);
-    const double Sq = _sq_sc(qa, qb, qc, dnn, d_factor);
-    return _sc_volume_fraction(radius, dnn) * Pq * Sq;
+    const double Zq = sc_Zq(qa, qb, qc, dnn, d_factor);
+    return sc_volume_fraction(radius, dnn) * Pq * Zq;
 }