source: sasmodels/sasmodels/models/elliptical_cylinder.c @ 0a3d9b2

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Last change on this file since 0a3d9b2 was 68425bf, checked in by Paul Kienzle <pkienzle@…>, 8 years ago

elliptical_cylinder: use ORIENT macros and simplify code

  • Property mode set to 100644
File size: 3.5 KB
Line 
1double form_volume(double radius_minor, double r_ratio, double length);
2double Iq(double q, double radius_minor, double r_ratio, double length,
3          double sld, double solvent_sld);
4double Iqxy(double qx, double qy, double radius_minor, double r_ratio, double length,
5            double sld, double solvent_sld, double theta, double phi, double psi);
6
7
8
9static double
10_kernel(double q, double radius_minor, double r_ratio, double theta)
11{
12    // This is the function LAMBDA1^2 in Feigin's notation
13    // q is the q-value for the calculation (1/A)
14    // radius_minor is the transformed radius"a" in Feigin's notation
15    // r_ratio is the ratio (major radius)/(minor radius) of the Ellipsoid [=] ---
16    // theta is the dummy variable of the integration
17
18    double retval,arg;
19
20    arg = q*radius_minor*sqrt((1.0+r_ratio*r_ratio)/2+(1.0-r_ratio*r_ratio)*cos(theta)/2);
21    //retval = 2.0*J1(arg)/arg;
22    retval = sas_J1c(arg);
23    return retval*retval ;
24}
25
26
27double form_volume(double radius_minor, double r_ratio, double length)
28{
29    return M_PI * radius_minor * radius_minor * r_ratio * length;
30}
31
32double
33Iq(double q, double radius_minor, double r_ratio, double length,
34   double sld, double solvent_sld)
35{
36    // orientational average limits
37    const double va = 0.0;
38    const double vb = 1.0;
39    // inner integral limits
40    const double vaj=0.0;
41    const double vbj=M_PI;
42
43    const double radius_major = r_ratio * radius_minor;
44    const double rA = 0.5*(square(radius_major) + square(radius_minor));
45    const double rB = 0.5*(square(radius_major) - square(radius_minor));
46
47    //initialize integral
48    double outer_sum = 0.0;
49    for(int i=0;i<76;i++) {
50        //setup inner integral over the ellipsoidal cross-section
51        const double cos_val = ( Gauss76Z[i]*(vb-va) + va + vb )/2.0;
52        const double sin_val = sqrt(1.0 - cos_val*cos_val);
53        //const double arg = radius_minor*sin_val;
54        double inner_sum=0;
55        for(int j=0;j<20;j++) {
56            //20 gauss points for the inner integral
57            const double theta = ( Gauss20Z[j]*(vbj-vaj) + vaj + vbj )/2.0;
58            const double r = sin_val*sqrt(rA - rB*cos(theta));
59            const double be = sas_J1c(q*r);
60            inner_sum += Gauss20Wt[j] * be * be;
61        }
62        //now calculate the value of the inner integral
63        inner_sum *= 0.5*(vbj-vaj);
64
65        //now calculate outer integral
66        const double si = sinc(q*0.5*length*cos_val);
67        outer_sum += Gauss76Wt[i] * inner_sum * si * si;
68    }
69    outer_sum *= 0.5*(vb-va);
70
71    //divide integral by Pi
72    const double form = outer_sum/M_PI;
73
74    // scale by contrast and volume, and convert to to 1/cm units
75    const double vol = form_volume(radius_minor, r_ratio, length);
76    const double delrho = sld - solvent_sld;
77    return 1.0e-4*square(delrho*vol)*form;
78}
79
80
81double
82Iqxy(double qx, double qy,
83     double radius_minor, double r_ratio, double length,
84     double sld, double solvent_sld,
85     double theta, double phi, double psi)
86{
87    double q, cos_val, cos_mu, cos_nu;
88    ORIENT_ASYMMETRIC(qx, qy, theta, phi, psi, q, cos_val, cos_mu, cos_nu);
89
90    // Compute:  r = sqrt((radius_major*cos_nu)^2 + (radius_minor*cos_mu)^2)
91    // Given:    radius_major = r_ratio * radius_minor
92    const double r = radius_minor*sqrt(square(r_ratio*cos_nu) + cos_mu*cos_mu);
93    const double be = sas_J1c(q*r);
94    const double si = sinc(q*0.5*length*cos_val);
95    const double Aq = be * si;
96    const double delrho = sld - solvent_sld;
97    const double vol = form_volume(radius_minor, r_ratio, length);
98    return 1.0e-4 * square(delrho * vol * Aq);
99}
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