[e096270] | 1 | /** |
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[0164899a] | 2 | * Scattering model for a onion |
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[e096270] | 3 | */ |
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| 4 | |
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| 5 | #include <math.h> |
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| 6 | #include "onion.h" |
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| 7 | #include <stdio.h> |
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| 8 | #include <stdlib.h> |
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[0164899a] | 9 | // some details can be found in sld_cal.c |
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[e096270] | 10 | double so_kernel(double dp[], double q) { |
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[36cbbe74] | 11 | const int n = dp[0]; |
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[e096270] | 12 | double scale = dp[1]; |
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[339ce67] | 13 | double rad_core0 = dp[2]; |
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| 14 | double sld_core0 = dp[3]; |
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[e096270] | 15 | double sld_solv = dp[4]; |
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| 16 | double background = dp[5]; |
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| 17 | int i,j; |
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[890ac7f1] | 18 | double bes,fun,alpha,f,vol,vol_pre,vol_sub,qr,r,contr,f2; |
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| 19 | double sign; |
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| 20 | double pi; |
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| 21 | double r0 = 0.0; |
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[a807ffd] | 22 | const array_size = n+2; |
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[e096270] | 23 | |
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[a807ffd] | 24 | double sld_out[array_size]; |
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| 25 | double slope[array_size]; |
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| 26 | double sld_in[array_size]; |
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| 27 | double thick[array_size]; |
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| 28 | double A[array_size]; |
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| 29 | int fun_type[array_size]; |
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[36cbbe74] | 30 | |
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| 31 | |
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[e096270] | 32 | for (i =1; i<=n; i++){ |
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| 33 | sld_out[i] = dp[i+5]; |
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| 34 | sld_in[i] = dp[i+15]; |
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| 35 | A[i] = dp[i+25]; |
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| 36 | thick[i] = dp[i+35]; |
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| 37 | fun_type[i] = dp[i+45]; |
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| 38 | } |
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[339ce67] | 39 | sld_out[0] = sld_core0; |
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[e096270] | 40 | sld_out[n+1] = sld_solv; |
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[339ce67] | 41 | sld_in[0] = sld_core0; |
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[e096270] | 42 | sld_in[n+1] = sld_solv; |
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[339ce67] | 43 | thick[0] = rad_core0; |
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[e096270] | 44 | thick[n+1] = 1e+10; |
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| 45 | A[0] = 0.0; |
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| 46 | A[n+1] = 0.0; |
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| 47 | fun_type[0] = 0; |
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| 48 | fun_type[n+1] = 0; |
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| 49 | |
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| 50 | |
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| 51 | pi = 4.0*atan(1.0); |
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| 52 | f = 0.0; |
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| 53 | r = 0.0; |
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[a1b2471] | 54 | vol = 0.0; |
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| 55 | vol_pre = 0.0; |
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| 56 | vol_sub = 0.0; |
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[e096270] | 57 | |
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| 58 | for (i =0; i<= n+1; i++){ |
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| 59 | if (thick[i] == 0.0){ |
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| 60 | continue; |
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| 61 | } |
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| 62 | if (fun_type[i]== 0 ){ |
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| 63 | slope[i] = 0.0; |
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| 64 | A[i] = 0.0; |
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| 65 | } |
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[a1b2471] | 66 | vol_pre = vol; |
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[e096270] | 67 | switch(fun_type[i]){ |
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| 68 | case 2 : |
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| 69 | r0 = r; |
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| 70 | if (A[i] == 0.0){ |
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| 71 | slope[i] = 0.0; |
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| 72 | } |
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| 73 | else{ |
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[339ce67] | 74 | slope[i] = (sld_out[i]-sld_in[i])/(exp(A[i])-1.0); |
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[e096270] | 75 | } |
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| 76 | for (j=0; j<2; j++){ |
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| 77 | if ( i == 0 && j == 0){ |
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| 78 | continue; |
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| 79 | } |
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| 80 | if (i == n+1 && j == 1){ |
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| 81 | continue; |
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| 82 | } |
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| 83 | if ( j == 1){ |
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| 84 | sign = 1.0; |
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| 85 | r += thick[i]; |
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| 86 | } |
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| 87 | else{ |
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| 88 | sign = -1.0; |
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| 89 | } |
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| 90 | qr = q * r; |
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| 91 | alpha = A[i] * r/thick[i]; |
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| 92 | fun = 0.0; |
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| 93 | if(qr == 0.0){ |
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| 94 | fun = sign * 1.0; |
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| 95 | bes = sign * 1.0; |
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| 96 | } |
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| 97 | else{ |
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| 98 | if (fabs(A[i]) > 0.0 ){ |
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| 99 | fun = 3.0 * ((alpha*alpha - qr * qr) * sin(qr) - 2.0 * alpha * qr * cos(qr))/ ((alpha * alpha + qr * qr) * (alpha * alpha + qr * qr) * qr); |
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| 100 | fun = fun - 3.0 * (alpha * sin(qr) - qr * cos(qr)) / ((alpha * alpha + qr * qr) * qr); |
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| 101 | fun = - sign *fun; |
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| 102 | bes = sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr); |
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| 103 | } |
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| 104 | else { |
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| 105 | fun = sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr); |
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| 106 | bes = sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr); |
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| 107 | } |
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| 108 | } |
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| 109 | contr = slope[i]*exp(A[i]*(r-r0)/thick[i]); |
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| 110 | |
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| 111 | vol = 4.0 * pi / 3.0 * r * r * r; |
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[0164899a] | 112 | //if (j == 1 && fabs(sld_in[i]-sld_solv) < 1e-04*fabs(sld_solv) && A[i]==0.0){ |
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| 113 | // vol_sub += (vol_pre - vol); |
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| 114 | //} |
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[e096270] | 115 | f += vol * (contr * (fun) + (sld_in[i]-slope[i]) * bes); |
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| 116 | } |
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| 117 | break; |
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| 118 | default : |
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| 119 | if (fun_type[i]==0){ |
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| 120 | slope[i] = 0.0; |
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| 121 | } |
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| 122 | else{ |
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| 123 | slope[i]= (sld_out[i] -sld_in[i])/thick[i]; |
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| 124 | } |
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| 125 | contr = sld_in[i]-slope[i]*r; |
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| 126 | for (j=0; j<2; j++){ |
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| 127 | if ( i == 0 && j == 0){ |
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| 128 | continue; |
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| 129 | } |
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| 130 | if (i == n+1 && j == 1){ |
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| 131 | continue; |
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| 132 | } |
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| 133 | if ( j == 1){ |
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| 134 | sign = 1.0; |
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| 135 | r += thick[i]; |
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| 136 | } |
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| 137 | else{ |
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| 138 | sign = -1.0; |
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| 139 | } |
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| 140 | |
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| 141 | qr = q * r; |
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| 142 | fun = 0.0; |
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| 143 | if(qr == 0.0){ |
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| 144 | bes = sign * 1.0; |
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| 145 | } |
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| 146 | else{ |
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| 147 | bes = sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr); |
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| 148 | if (fabs(slope[i]) > 0.0 ){ |
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| 149 | fun = sign * 3.0 * r * (2.0*qr*sin(qr)-((qr*qr)-2.0)*cos(qr))/(qr * qr * qr * qr); |
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| 150 | } |
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| 151 | } |
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| 152 | vol = 4.0 * pi / 3.0 * r * r * r; |
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[0164899a] | 153 | //if (j == 1 && fabs(sld_in[i]-sld_solv) < 1e-04*fabs(sld_solv) && fun_type[i]==0){ |
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| 154 | // vol_sub += (vol_pre - vol); |
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| 155 | //} |
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[e096270] | 156 | f += vol * (bes * contr + fun * slope[i]); |
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| 157 | } |
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| 158 | break; |
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| 159 | } |
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| 160 | |
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| 161 | } |
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[0164899a] | 162 | //vol += vol_sub; |
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[e096270] | 163 | f2 = f * f / vol * 1.0e8; |
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| 164 | f2 *= scale; |
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| 165 | f2 += background; |
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| 166 | return (f2); |
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| 167 | } |
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| 168 | /** |
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| 169 | * Function to evaluate 1D scattering function |
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| 170 | * @param pars: parameters of the sphere |
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| 171 | * @param q: q-value |
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| 172 | * @return: function value |
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| 173 | */ |
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| 174 | double onion_analytical_1D(OnionParameters *pars, double q) { |
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| 175 | double dp[56]; |
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| 176 | |
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| 177 | dp[0] = pars->n_shells; |
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| 178 | dp[1] = pars->scale; |
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[339ce67] | 179 | dp[2] = pars->rad_core0; |
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| 180 | dp[3] = pars->sld_core0; |
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[e096270] | 181 | dp[4] = pars->sld_solv; |
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| 182 | dp[5] = pars->background; |
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| 183 | |
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| 184 | dp[6] = pars->sld_out_shell1; |
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| 185 | dp[7] = pars->sld_out_shell2; |
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| 186 | dp[8] = pars->sld_out_shell3; |
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| 187 | dp[9] = pars->sld_out_shell4; |
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| 188 | dp[10] = pars->sld_out_shell5; |
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| 189 | dp[11] = pars->sld_out_shell6; |
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| 190 | dp[12] = pars->sld_out_shell7; |
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| 191 | dp[13] = pars->sld_out_shell8; |
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| 192 | dp[14] = pars->sld_out_shell9; |
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| 193 | dp[15] = pars->sld_out_shell10; |
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| 194 | |
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| 195 | dp[16] = pars->sld_in_shell1; |
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| 196 | dp[17] = pars->sld_in_shell2; |
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| 197 | dp[18] = pars->sld_in_shell3; |
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| 198 | dp[19] = pars->sld_in_shell4; |
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| 199 | dp[20] = pars->sld_in_shell5; |
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| 200 | dp[21] = pars->sld_in_shell6; |
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| 201 | dp[22] = pars->sld_in_shell7; |
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| 202 | dp[23] = pars->sld_in_shell8; |
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| 203 | dp[24] = pars->sld_in_shell9; |
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| 204 | dp[25] = pars->sld_in_shell10; |
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| 205 | |
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| 206 | dp[26] = pars->A_shell1; |
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| 207 | dp[27] = pars->A_shell2; |
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| 208 | dp[28] = pars->A_shell3; |
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| 209 | dp[29] = pars->A_shell4; |
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| 210 | dp[30] = pars->A_shell5; |
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| 211 | dp[31] = pars->A_shell6; |
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| 212 | dp[32] = pars->A_shell7; |
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| 213 | dp[33] = pars->A_shell8; |
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| 214 | dp[34] = pars->A_shell9; |
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| 215 | dp[35] = pars->A_shell10; |
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| 216 | |
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| 217 | dp[36] = pars->thick_shell1; |
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| 218 | dp[37] = pars->thick_shell2; |
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| 219 | dp[38] = pars->thick_shell3; |
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| 220 | dp[39] = pars->thick_shell4; |
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| 221 | dp[40] = pars->thick_shell5; |
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| 222 | dp[41] = pars->thick_shell6; |
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| 223 | dp[42] = pars->thick_shell7; |
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| 224 | dp[43] = pars->thick_shell8; |
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| 225 | dp[44] = pars->thick_shell9; |
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| 226 | dp[45] = pars->thick_shell10; |
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| 227 | |
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| 228 | dp[46] = pars->func_shell1; |
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| 229 | dp[47] = pars->func_shell2; |
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| 230 | dp[48] = pars->func_shell3; |
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| 231 | dp[49] = pars->func_shell4; |
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| 232 | dp[50] = pars->func_shell5; |
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| 233 | dp[51] = pars->func_shell6; |
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| 234 | dp[52] = pars->func_shell7; |
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| 235 | dp[53] = pars->func_shell8; |
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| 236 | dp[54] = pars->func_shell9; |
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| 237 | dp[55] = pars->func_shell10; |
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| 238 | |
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| 239 | return so_kernel(dp, q); |
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| 240 | } |
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| 241 | |
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| 242 | /** |
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| 243 | * Function to evaluate 2D scattering function |
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| 244 | * @param pars: parameters of the sphere |
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| 245 | * @param q: q-value |
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| 246 | * @return: function value |
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| 247 | */ |
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| 248 | double onion_analytical_2D(OnionParameters *pars, double q, double phi) { |
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| 249 | return onion_analytical_1D(pars,q); |
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| 250 | } |
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| 251 | |
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| 252 | double onion_analytical_2DXY(OnionParameters *pars, double qx, double qy){ |
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| 253 | return onion_analytical_1D(pars,sqrt(qx*qx+qy*qy)); |
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| 254 | } |
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