source: sasmodels/sasmodels/models/core_shell_parallelepiped.c @ c69d6d6

core_shell_microgelscostrafo411magnetic_modelticket-1257-vesicle-productticket_1156ticket_1265_superballticket_822_more_unit_tests
Last change on this file since c69d6d6 was c69d6d6, checked in by dirk, 4 years ago

code rewritten for core_shell_parallelepiped adresses ticket #786

  • Property mode set to 100644
File size: 7.4 KB
Line 
1double form_volume(double length_a, double length_b, double length_c,
2                   double thick_rim_a, double thick_rim_b, double thick_rim_c);
3double Iq(double q, double core_sld, double arim_sld, double brim_sld, double crim_sld,
4          double solvent_sld, double length_a, double length_b, double length_c,
5          double thick_rim_a, double thick_rim_b, double thick_rim_c);
6double Iqxy(double qx, double qy, double core_sld, double arim_sld, double brim_sld,
7            double crim_sld, double solvent_sld, double length_a, double length_b,
8            double length_c, double thick_rim_a, double thick_rim_b,
9            double thick_rim_c, double theta, double phi, double psi);
10
11double form_volume(double length_a, double length_b, double length_c,
12                   double thick_rim_a, double thick_rim_b, double thick_rim_c)
13{
14    //return length_a * length_b * length_c;
15    return length_a * length_b * length_c +
16           2.0 * thick_rim_a * length_b * length_c +
17           2.0 * thick_rim_b * length_a * length_c +
18           2.0 * thick_rim_c * length_a * length_b;
19}
20
21double Iq(double q,
22    double core_sld,
23    double arim_sld,
24    double brim_sld,
25    double crim_sld,
26    double solvent_sld,
27    double length_a,
28    double length_b,
29    double length_c,
30    double thick_rim_a,
31    double thick_rim_b,
32    double thick_rim_c)
33{
34    // Code converted from functions CSPPKernel and CSParallelepiped in libCylinder.c_scaled
35    // Did not understand the code completely, it should be rechecked (Miguel Gonzalez)
36    //Code is rewritten,the code is compliant with Diva Singhs thesis now (Dirk Honecker)
37
38    const double mu = 0.5 * q * length_b;
39
40    //calculate volume before rescaling (in original code, but not used)
41    //double vol = form_volume(length_a, length_b, length_c, thick_rim_a, thick_rim_b, thick_rim_c);
42    //double vol = length_a * length_b * length_c +
43    //       2.0 * thick_rim_a * length_b * length_c +
44    //       2.0 * thick_rim_b * length_a * length_c +
45    //       2.0 * thick_rim_c * length_a * length_b;
46
47    // Scale sides by B
48    const double a_scaled = length_a / length_b;
49    const double c_scaled = length_c / length_b;
50
51    double ta = a_scaled + 2.0*thick_rim_a/length_b; // incorrect ta = (a_scaled + 2.0*thick_rim_a)/length_b;
52    double tb = 1+ 2.0*thick_rim_b/length_b; // incorrect tb = (a_scaled + 2.0*thick_rim_b)/length_b;
53    double tc = c_scaled + 2.0*thick_rim_c/length_b; //not present
54
55    double Vin = length_a * length_b * length_c;
56    //double Vot = (length_a * length_b * length_c +
57    //            2.0 * thick_rim_a * length_b * length_c +
58    //            2.0 * length_a * thick_rim_b * length_c +
59    //            2.0 * length_a * length_b * thick_rim_c);
60    double V1 = (2.0 * thick_rim_a * length_b * length_c);    // incorrect V1 (aa*bb*cc+2*ta*bb*cc)
61    double V2 = (2.0 * length_a * thick_rim_b * length_c);    // incorrect V2(aa*bb*cc+2*aa*tb*cc)
62    double V3 = (2.0 * length_a * length_b * thick_rim_c);    //not present
63    double Vot = Vin + V1 + V2 + V3;
64
65    // Scale factors (note that drC is not used later)
66    const double drho0 = (core_sld-solvent_sld);
67    const double drhoA = (arim_sld-solvent_sld);
68    const double drhoB = (brim_sld-solvent_sld);
69    const double drhoC = (crim_sld-solvent_sld);  // incorrect const double drC_Vot = (crim_sld-solvent_sld)*Vot;
70
71
72    // Precompute scale factors for combining cross terms from the shape
73    const double scale23 = drhoA*V1;
74    const double scale14 = drhoB*V2;
75    const double scale24 = drhoC*V3;
76    const double scale11 = drho0*Vin;
77    const double scale12 = drho0*Vin - scale23 - scale14 - scale24;
78
79    // outer integral (with gauss points), integration limits = 0, 1
80    double outer_total = 0; //initialize integral
81
82    for( int i=0; i<76; i++) {
83        double sigma = 0.5 * ( Gauss76Z[i] + 1.0 );
84        double mu_proj = mu * sqrt(1.0-sigma*sigma);
85
86        // inner integral (with gauss points), integration limits = 0, 1
87        double inner_total = 0.0;
88        double inner_total_crim = 0.0;
89        for(int j=0; j<76; j++) {
90            const double uu = 0.5 * ( Gauss76Z[j] + 1.0 );
91            double sin_uu, cos_uu;
92            SINCOS(M_PI_2*uu, sin_uu, cos_uu);
93            const double si1 = sas_sinx_x(mu_proj * sin_uu * a_scaled);
94            const double si2 = sas_sinx_x(mu_proj * cos_uu );
95            const double si3 = sas_sinx_x(mu_proj * sin_uu * ta);
96            const double si4 = sas_sinx_x(mu_proj * cos_uu * tb);
97
98            // Expression in libCylinder.c (neither drC nor Vot are used)
99            const double form = scale12*si1*si2 + scale23*si2*si3 + scale14*si1*si4;
100            const double form_crim = scale11*si1*si2;
101
102
103            //  correct FF : sum of square of phase factors
104            inner_total += Gauss76Wt[j] * form * form;
105            inner_total_crim += Gauss76Wt[j] * form_crim * form_crim;
106        }
107        inner_total *= 0.5;
108        inner_total_crim *= 0.5;
109        // now sum up the outer integral
110        const double si = sas_sinx_x(mu * c_scaled * sigma);
111        const double si_crim = sas_sinx_x(mu * tc * sigma);
112        outer_total += Gauss76Wt[i] * (inner_total * si * si + inner_total_crim * si_crim * si_crim);
113    }
114    outer_total *= 0.5;
115
116    //convert from [1e-12 A-1] to [cm-1]
117    return 1.0e-4 * outer_total;
118}
119
120double Iqxy(double qx, double qy,
121    double core_sld,
122    double arim_sld,
123    double brim_sld,
124    double crim_sld,
125    double solvent_sld,
126    double length_a,
127    double length_b,
128    double length_c,
129    double thick_rim_a,
130    double thick_rim_b,
131    double thick_rim_c,
132    double theta,
133    double phi,
134    double psi)
135{
136    double q, zhat, yhat, xhat;
137    ORIENT_ASYMMETRIC(qx, qy, theta, phi, psi, q, xhat, yhat, zhat);
138
139    // cspkernel in csparallelepiped recoded here
140    const double dr0 = core_sld-solvent_sld;
141    const double drA = arim_sld-solvent_sld;
142    const double drB = brim_sld-solvent_sld;
143    const double drC = crim_sld-solvent_sld;
144
145    double Vin = length_a * length_b * length_c;
146    double V1 = 2.0 * thick_rim_a * length_b * length_c;    // incorrect V1(aa*bb*cc+2*ta*bb*cc)
147    double V2 = 2.0 * length_a * thick_rim_b * length_c;    // incorrect V2(aa*bb*cc+2*aa*tb*cc)
148    double V3 = 2.0 * length_a * length_b * thick_rim_c;
149    // As for the 1D case, Vot is not used
150    //double Vot = (length_a * length_b * length_c +
151    //              2.0 * thick_rim_a * length_b * length_c +
152    //              2.0 * length_a * thick_rim_b * length_c +
153    //              2.0 * length_a * length_b * thick_rim_c);
154
155    // The definitions of ta, tb, tc are not the same as in the 1D case because there is no
156    // the scaling by B.
157    double ta = length_a + 2.0*thick_rim_a;
158    double tb = length_b + 2.0*thick_rim_b;
159    double tc = length_c + 2.0*thick_rim_c;
160    //handle arg=0 separately, as sin(t)/t -> 1 as t->0
161    double siA = sas_sinx_x(0.5*q*length_a*xhat);
162    double siB = sas_sinx_x(0.5*q*length_b*yhat);
163    double siC = sas_sinx_x(0.5*q*length_c*zhat);
164    double siAt = sas_sinx_x(0.5*q*ta*xhat);
165    double siBt = sas_sinx_x(0.5*q*tb*yhat);
166    double siCt = sas_sinx_x(0.5*q*tc*zhat);
167
168
169    // f uses Vin, V1, V2, and V3 and it seems to have more sense than the value computed
170    // in the 1D code, but should be checked!
171    double f = ( dr0*siA*siB*siC*Vin
172               + drA*(siAt-siA)*siB*siC*V1
173               + drB*siA*(siBt-siB)*siC*V2
174               + drC*siA*siB*(siCt-siC)*V3);
175
176    return 1.0e-4 * f * f;
177}
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