source: sasmodels/sasmodels/models/core_shell_bicelle_elliptical.c @ dedcf34

core_shell_microgelscostrafo411magnetic_modelticket-1257-vesicle-productticket_1156ticket_1265_superballticket_822_more_unit_tests
Last change on this file since dedcf34 was dedcf34, checked in by richardh, 7 years ago

change two variable names in core_shell_bicelle_elliptical

  • Property mode set to 100644
File size: 4.6 KB
Line 
1// NOTE that "length" here is the full height of the core!
2static double
3form_volume(double r_minor,
4        double x_core,
5        double thick_rim,
6        double thick_face,
7        double length)
8{
9    return M_PI*(r_minor+thick_rim)*(r_minor*x_core+thick_rim)*(length+2.0*thick_face);
10}
11
12static double
13Iq(double q,
14        double r_minor,
15        double x_core,
16        double thick_rim,
17        double thick_face,
18        double length,
19        double rhoc,
20        double rhoh,
21        double rhor,
22        double rhosolv)
23{
24    double si1,si2,be1,be2;
25     // core_shell_bicelle_elliptical, RKH Dec 2016, based on elliptical_cylinder and core_shell_bicelle
26     // tested against limiting cases of cylinder, elliptical_cylinder, stacked_discs, and core_shell_bicelle
27     //    const double uplim = M_PI_4;
28    const double halfheight = 0.5*length;
29    //const double va = 0.0;
30    //const double vb = 1.0;
31    // inner integral limits
32    //const double vaj=0.0;
33    //const double vbj=M_PI;
34
35    const double r_major = r_minor * x_core;
36    const double r2A = 0.5*(square(r_major) + square(r_minor));
37    const double r2B = 0.5*(square(r_major) - square(r_minor));
38    const double dr1 = (rhoc-rhoh)   *M_PI*r_minor*r_major*(2.0*halfheight);;
39    const double dr2 = (rhor-rhosolv)*M_PI*(r_minor+thick_rim)*(r_major+thick_rim)*2.0*(halfheight+thick_face);
40    const double dr3 = (rhoh-rhor)   *M_PI*r_minor*r_major*2.0*(halfheight+thick_face);
41    //const double vol1 = M_PI*r_minor*r_major*(2.0*halfheight);
42    //const double vol2 = M_PI*(r_minor+thick_rim)*(r_major+thick_rim)*2.0*(halfheight+thick_face);
43    //const double vol3 = M_PI*r_minor*r_major*2.0*(halfheight+thick_face);
44
45    //initialize integral
46    double outer_sum = 0.0;
47    for(int i=0;i<76;i++) {
48        //setup inner integral over the ellipsoidal cross-section
49        // since we generate these lots of times, why not store them somewhere?
50        //const double cos_alpha = ( Gauss76Z[i]*(vb-va) + va + vb )/2.0;
51        const double cos_alpha = ( Gauss76Z[i] + 1.0 )/2.0;
52        const double sin_alpha = sqrt(1.0 - cos_alpha*cos_alpha);
53        double inner_sum=0;
54        double sinarg1 = q*halfheight*cos_alpha;
55        double sinarg2 = q*(halfheight+thick_face)*cos_alpha;
56        si1 = sas_sinx_x(sinarg1);
57        si2 = sas_sinx_x(sinarg2);
58        for(int j=0;j<76;j++) {
59            //76 gauss points for the inner integral (WAS 20 points,so this may make unecessarily slow, but playing safe)
60            //const double beta = ( Gauss76Z[j]*(vbj-vaj) + vaj + vbj )/2.0;
61            const double beta = ( Gauss76Z[j] +1.0)*M_PI_2;
62            const double rr = sqrt(r2A - r2B*cos(beta));
63            double besarg1 = q*rr*sin_alpha;
64            double besarg2 = q*(rr+thick_rim)*sin_alpha;
65            be1 = sas_2J1x_x(besarg1);
66            be2 = sas_2J1x_x(besarg2);
67            inner_sum += Gauss76Wt[j] *square(dr1*si1*be1 +
68                                              dr2*si2*be2 +
69                                              dr3*si2*be1);
70        }
71        //now calculate outer integral
72        outer_sum += Gauss76Wt[i] * inner_sum;
73    }
74
75    return outer_sum*2.5e-05;
76}
77
78static double
79Iqxy(double qx, double qy,
80          double r_minor,
81          double x_core,
82          double thick_rim,
83          double thick_face,
84          double length,
85          double rhoc,
86          double rhoh,
87          double rhor,
88          double rhosolv,
89          double theta,
90          double phi,
91          double psi)
92{
93       // THIS NEEDS TESTING
94    double q, xhat, yhat, zhat;
95    ORIENT_ASYMMETRIC(qx, qy, theta, phi, psi, q, xhat, yhat, zhat);
96    const double dr1 = rhoc-rhoh;
97    const double dr2 = rhor-rhosolv;
98    const double dr3 = rhoh-rhor;
99    const double r_major = r_minor*x_core;
100    const double halfheight = 0.5*length;
101    const double vol1 = M_PI*r_minor*r_major*length;
102    const double vol2 = M_PI*(r_minor+thick_rim)*(r_major+thick_rim)*2.0*(halfheight+thick_face);
103    const double vol3 = M_PI*r_minor*r_major*2.0*(halfheight+thick_face);
104
105    // Compute effective radius in rotated coordinates
106    const double r_hat = sqrt(square(r_major*xhat) + square(r_minor*yhat));
107    const double rshell_hat = sqrt(square((r_major+thick_rim)*xhat)
108                                   + square((r_minor+thick_rim)*yhat));
109    const double be1 = sas_2J1x_x( q*r_hat );
110    const double be2 = sas_2J1x_x( q*rshell_hat );
111    const double si1 = sas_sinx_x( q*halfheight*zhat );
112    const double si2 = sas_sinx_x( q*(halfheight + thick_face)*zhat );
113    const double Aq = square( vol1*dr1*si1*be1 + vol2*dr2*si2*be2 +  vol3*dr3*si2*be1);
114    return 1.0e-4 * Aq;
115}
116
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