| 1 | /** |
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| 2 | * spheresld model |
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| 3 | */ |
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| 4 | #include <math.h> |
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| 5 | #include "spheresld.h" |
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| 6 | #include "libmultifunc/librefl.h" |
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| 7 | #include <stdio.h> |
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| 8 | #include <stdlib.h> |
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| 9 | |
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| 10 | #define lamda 4.62 |
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| 11 | |
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| 12 | |
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| 13 | double sphere_sld_kernel(double dp[], double q) { |
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| 14 | int n = dp[0]; |
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| 15 | int i,j,k; |
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| 16 | |
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| 17 | double scale = dp[1]; |
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| 18 | double thick_inter_core = dp[2]; |
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| 19 | double sld_core = dp[4]; |
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| 20 | double sld_solv = dp[5]; |
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| 21 | double background = dp[6]; |
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| 22 | double npts = dp[57]; //number of sub_layers in each interface |
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| 23 | double nsl=npts;//21.0; //nsl = Num_sub_layer: MUST ODD number in double //no other number works now |
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| 24 | int n_s; |
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| 25 | int floor_nsl; |
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| 26 | |
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| 27 | double sld_i,sld_f,dz,bes,fun,f,vol,vol_pre,vol_sub,qr,r,contr,f2; |
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| 28 | double sign,slope=0.0; |
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| 29 | double pi; |
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| 30 | double r0 = 0.0, thick_inter_f; |
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| 31 | |
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| 32 | int* fun_type; |
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| 33 | double* sld; |
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| 34 | double* thick_inter; |
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| 35 | double* thick; |
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| 36 | double* fun_coef; |
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| 37 | |
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| 38 | double total_thick; |
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| 39 | |
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| 40 | fun_type = (int*)malloc((n+2)*sizeof(int)); |
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| 41 | sld = (double*)malloc((n+2)*sizeof(double)); |
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| 42 | thick_inter = (double*)malloc((n+2)*sizeof(double)); |
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| 43 | thick = (double*)malloc((n+2)*sizeof(double)); |
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| 44 | fun_coef = (double*)malloc((n+2)*sizeof(double)); |
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| 45 | |
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| 46 | fun_type[0] = dp[3]; |
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| 47 | fun_coef[0] = fabs(dp[58]); |
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| 48 | for (i =1; i<=n; i++){ |
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| 49 | sld[i] = dp[i+6]; |
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| 50 | thick_inter[i]= dp[i+16]; |
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| 51 | thick[i] = dp[i+26]; |
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| 52 | fun_type[i] = dp[i+36]; |
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| 53 | fun_coef[i] = fabs(dp[i+46]); |
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| 54 | total_thick += thick[i] + thick_inter[i]; |
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| 55 | } |
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| 56 | sld[0] = sld_core; |
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| 57 | sld[n+1] = sld_solv; |
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| 58 | thick[0] = dp[59]; |
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| 59 | thick[n+1] = total_thick/5.0; |
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| 60 | thick_inter[0] = thick_inter_core; |
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| 61 | thick_inter[n+1] = 0.0; |
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| 62 | fun_coef[n+1] = 0.0; |
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| 63 | |
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| 64 | pi = 4.0*atan(1.0); |
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| 65 | f = 0.0; |
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| 66 | r = 0.0; |
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| 67 | vol = 0.0; |
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| 68 | vol_pre = 0.0; |
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| 69 | vol_sub = 0.0; |
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| 70 | sld_f = sld_core; |
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| 71 | |
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| 72 | //floor_nsl = floor(nsl/2.0); |
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| 73 | |
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| 74 | dz = 0.0; |
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| 75 | // iteration for # of shells + core + solvent |
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| 76 | for (i=0;i<=n+1; i++){ |
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| 77 | //iteration for N sub-layers |
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| 78 | //if (fabs(thick[i]) <= 1e-24){ |
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| 79 | // continue; |
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| 80 | //} |
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| 81 | // iteration for flat and interface |
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| 82 | for (j=0;j<2;j++){ |
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| 83 | // iteration for sub_shells in the interface |
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| 84 | // starts from #1 sub-layer |
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| 85 | for (n_s=1;n_s<=nsl; n_s++){ |
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| 86 | // for solvent, it doesn't have an interface |
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| 87 | if (i==n+1 && j==1) |
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| 88 | break; |
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| 89 | // for flat layers |
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| 90 | if (j==0){ |
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| 91 | dz = thick[i]; |
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| 92 | sld_i = sld[i]; |
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| 93 | slope = 0.0; |
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| 94 | } |
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| 95 | // for interfacial sub_shells |
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| 96 | else{ |
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| 97 | dz = thick_inter[i]/nsl; |
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| 98 | // find sld_i at the outer boundary of sub-layer #n_s |
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| 99 | sld_i = intersldfunc(fun_type[i],nsl, n_s, fun_coef[i], sld[i], sld[i+1]); |
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| 100 | // calculate slope |
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| 101 | slope= (sld_i -sld_f)/dz; |
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| 102 | } |
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| 103 | contr = sld_f-slope*r; |
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| 104 | // iteration for the left and right boundary of the shells(or sub_shells) |
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| 105 | for (k=0; k<2; k++){ |
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| 106 | // At r=0, the contribution to I is zero, so skip it. |
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| 107 | if ( i == 0 && j == 0 && k == 0){ |
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| 108 | continue; |
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| 109 | } |
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| 110 | // On the top of slovent there is no interface; skip it. |
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| 111 | if (i == n+1 && k == 1){ |
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| 112 | continue; |
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| 113 | } |
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| 114 | // At the right side (outer) boundary |
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| 115 | if ( k == 1){ |
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| 116 | sign = 1.0; |
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| 117 | r += dz; |
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| 118 | } |
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| 119 | // At the left side (inner) boundary |
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| 120 | else{ |
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| 121 | sign = -1.0; |
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| 122 | } |
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| 123 | qr = q * r; |
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| 124 | fun = 0.0; |
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| 125 | if(qr == 0.0){ |
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| 126 | // sigular point |
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| 127 | bes = sign * 1.0; |
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| 128 | } |
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| 129 | else{ |
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| 130 | // for flat sub-layer |
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| 131 | bes = sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr); |
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| 132 | // with linear slope |
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| 133 | if (fabs(slope) > 0.0 ){ |
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| 134 | fun = sign * 3.0 * r * (2.0*qr*sin(qr)-((qr*qr)-2.0)*cos(qr))/(qr * qr * qr * qr); |
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| 135 | } |
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| 136 | } |
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| 137 | // update total volume |
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| 138 | vol = 4.0 * pi / 3.0 * r * r * r; |
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| 139 | // we won't do the following volume correction for now. |
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| 140 | // substrate empty area of volume |
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| 141 | //if (k == 1 && fabs(sld_in[i]-sld_solv) < 1e-04*fabs(sld_solv) && fun_type[i]==0){ |
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| 142 | // vol_sub += (vol_pre - vol); |
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| 143 | //} |
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| 144 | f += vol * (bes * contr + fun * slope); |
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| 145 | } |
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| 146 | // remember this sld as sld_f |
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| 147 | sld_f =sld_i; |
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| 148 | // no sub-layer iteration (n_s loop) for the flat layer |
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| 149 | if (j==0) |
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| 150 | break; |
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| 151 | } |
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| 152 | } |
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| 153 | } |
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| 154 | //vol += vol_sub; |
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| 155 | f2 = f * f / vol * 1.0e8; |
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| 156 | f2 *= scale; |
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| 157 | f2 += background; |
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| 158 | |
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| 159 | free(fun_type); |
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| 160 | free(sld); |
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| 161 | free(thick_inter); |
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| 162 | free(thick); |
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| 163 | free(fun_coef); |
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| 164 | |
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| 165 | return (f2); |
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| 166 | } |
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| 167 | |
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| 168 | /** |
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| 169 | * Function to evaluate spheresld function |
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| 170 | * @param pars: parameters of spheresld |
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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 | |
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| 175 | double sphere_sld_analytical_1D(SphereSLDParameters *pars, double q) { |
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| 176 | double dp[60]; |
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| 177 | |
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| 178 | dp[0] = pars->n_shells; |
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| 179 | dp[1] = pars->scale; |
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| 180 | dp[2] = pars->thick_inter0; |
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| 181 | dp[3] = pars->func_inter0; |
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| 182 | dp[4] = pars->sld_core0; |
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| 183 | dp[5] = pars->sld_solv; |
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| 184 | dp[6] = pars->background; |
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| 185 | |
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| 186 | dp[7] = pars->sld_flat1; |
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| 187 | dp[8] = pars->sld_flat2; |
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| 188 | dp[9] = pars->sld_flat3; |
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| 189 | dp[10] = pars->sld_flat4; |
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| 190 | dp[11] = pars->sld_flat5; |
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| 191 | dp[12] = pars->sld_flat6; |
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| 192 | dp[13] = pars->sld_flat7; |
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| 193 | dp[14] = pars->sld_flat8; |
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| 194 | dp[15] = pars->sld_flat9; |
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| 195 | dp[16] = pars->sld_flat10; |
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| 196 | |
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| 197 | dp[17] = pars->thick_inter1; |
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| 198 | dp[18] = pars->thick_inter2; |
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| 199 | dp[19] = pars->thick_inter3; |
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| 200 | dp[20] = pars->thick_inter4; |
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| 201 | dp[21] = pars->thick_inter5; |
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| 202 | dp[22] = pars->thick_inter6; |
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| 203 | dp[23] = pars->thick_inter7; |
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| 204 | dp[24] = pars->thick_inter8; |
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| 205 | dp[25] = pars->thick_inter9; |
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| 206 | dp[26] = pars->thick_inter10; |
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| 207 | |
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| 208 | dp[27] = pars->thick_flat1; |
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| 209 | dp[28] = pars->thick_flat2; |
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| 210 | dp[29] = pars->thick_flat3; |
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| 211 | dp[30] = pars->thick_flat4; |
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| 212 | dp[31] = pars->thick_flat5; |
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| 213 | dp[32] = pars->thick_flat6; |
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| 214 | dp[33] = pars->thick_flat7; |
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| 215 | dp[34] = pars->thick_flat8; |
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| 216 | dp[35] = pars->thick_flat9; |
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| 217 | dp[36] = pars->thick_flat10; |
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| 218 | |
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| 219 | dp[37] = pars->func_inter1; |
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| 220 | dp[38] = pars->func_inter2; |
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| 221 | dp[39] = pars->func_inter3; |
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| 222 | dp[40] = pars->func_inter4; |
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| 223 | dp[41] = pars->func_inter5; |
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| 224 | dp[42] = pars->func_inter6; |
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| 225 | dp[43] = pars->func_inter7; |
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| 226 | dp[44] = pars->func_inter8; |
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| 227 | dp[45] = pars->func_inter9; |
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| 228 | dp[46] = pars->func_inter10; |
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| 229 | |
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| 230 | dp[47] = pars->nu_inter1; |
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| 231 | dp[48] = pars->nu_inter2; |
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| 232 | dp[49] = pars->nu_inter3; |
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| 233 | dp[50] = pars->nu_inter4; |
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| 234 | dp[51] = pars->nu_inter5; |
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| 235 | dp[52] = pars->nu_inter6; |
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| 236 | dp[53] = pars->nu_inter7; |
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| 237 | dp[54] = pars->nu_inter8; |
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| 238 | dp[55] = pars->nu_inter9; |
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| 239 | dp[56] = pars->nu_inter10; |
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| 240 | |
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| 241 | dp[57] = pars->npts_inter; |
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| 242 | dp[58] = pars->nu_inter0; |
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| 243 | dp[59] = pars->rad_core0; |
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| 244 | |
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| 245 | return sphere_sld_kernel(dp, q); |
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| 246 | } |
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| 247 | |
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| 248 | /** |
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| 249 | * Function to evaluate spheresld function |
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| 250 | * @param pars: parameters of spheresld |
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| 251 | * @param q: q-value |
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| 252 | * @return: function value |
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| 253 | */ |
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| 254 | double sphere_sld_analytical_2D(SphereSLDParameters *pars, double q, double phi) { |
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| 255 | return sphere_sld_analytical_1D(pars,q); |
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| 256 | } |
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| 257 | |
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| 258 | double sphere_sld_analytical_2DXY(SphereSLDParameters *pars, double qx, double qy){ |
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| 259 | return sphere_sld_analytical_1D(pars,sqrt(qx*qx+qy*qy)); |
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| 260 | } |
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