| 1 | static double form_volume( |
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| 2 | int n_shells, |
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| 3 | double radius_core, |
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| 4 | double thick_inter0, |
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| 5 | double thick_flat[], |
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| 6 | double thick_inter[]) |
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| 7 | { |
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| 8 | int i; |
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| 9 | double r = radius_core; |
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| 10 | r += thick_inter0; |
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| 11 | for (i=0; i < n_shells; i++) { |
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| 12 | r += thick_inter[i]; |
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| 13 | r += thick_flat[i]; |
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| 14 | } |
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| 15 | return M_4PI_3*cube(r); |
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| 16 | } |
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| 17 | |
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| 18 | |
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| 19 | static double sphere_sld_kernel( |
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| 20 | double q, |
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| 21 | int n_shells, |
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| 22 | int npts_inter, |
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| 23 | double radius_core, |
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| 24 | double sld_core, |
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| 25 | double sld_solvent, |
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| 26 | double func_inter_core, |
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| 27 | double thick_inter_core, |
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| 28 | double nu_inter_core, |
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| 29 | double sld_flat[], |
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| 30 | double thick_flat[], |
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| 31 | double func_inter[], |
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| 32 | double thick_inter[], |
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| 33 | double nu_inter[] ) { |
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| 34 | |
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| 35 | int i,j,k; |
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| 36 | int n_s; |
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| 37 | |
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| 38 | double sld_i,sld_f,dz,bes,fun,f,vol,qr,r,contr,f2; |
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| 39 | double sign,slope=0.0; |
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| 40 | double pi; |
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| 41 | |
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| 42 | double total_thick=0.0; |
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| 43 | |
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| 44 | //TODO: This part can be further simplified |
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| 45 | int fun_type[12]; |
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| 46 | double sld[12]; |
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| 47 | double thick_internal[12]; |
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| 48 | double thick[12]; |
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| 49 | double fun_coef[12]; |
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| 50 | |
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| 51 | fun_type[0] = func_inter_core; |
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| 52 | fun_coef[0] = fabs(nu_inter_core); |
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| 53 | sld[0] = sld_core; |
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| 54 | thick[0] = radius_core; |
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| 55 | thick_internal[0] = thick_inter_core; |
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| 56 | |
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| 57 | for (i =1; i<=n_shells; i++){ |
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| 58 | sld[i] = sld_flat[i-1]; |
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| 59 | thick_internal[i]= thick_inter[i-1]; |
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| 60 | thick[i] = thick_flat[i-1]; |
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| 61 | fun_type[i] = func_inter[i-1]; |
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| 62 | fun_coef[i] = fabs(nu_inter[i-1]); |
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| 63 | total_thick += thick[i]; |
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| 64 | total_thick += thick_internal[i]; //doesn't account for core layer |
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| 65 | } |
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| 66 | |
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| 67 | sld[n_shells+1] = sld_solvent; |
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| 68 | thick[n_shells+1] = total_thick/5.0; |
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| 69 | thick_internal[n_shells+1] = 0.0; |
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| 70 | fun_coef[n_shells+1] = 0.0; |
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| 71 | fun_type[n_shells+1] = 0; |
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| 72 | |
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| 73 | pi = 4.0*atan(1.0); |
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| 74 | f = 0.0; |
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| 75 | r = 0.0; |
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| 76 | vol = 0.0; |
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| 77 | sld_f = sld_core; |
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| 78 | |
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| 79 | dz = 0.0; |
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| 80 | // iteration for # of shells + core + solvent |
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| 81 | for (i=0;i<=n_shells+1; i++){ |
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| 82 | // iteration for flat and interface |
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| 83 | for (j=0;j<2;j++){ |
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| 84 | // iteration for sub_shells in the interface |
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| 85 | // starts from #1 sub-layer |
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| 86 | for (n_s=1;n_s<=npts_inter; n_s++){ |
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| 87 | // for solvent, it doesn't have an interface |
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| 88 | if (i==n_shells+1 && j==1) |
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| 89 | break; |
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| 90 | // for flat layers |
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| 91 | if (j==0){ |
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| 92 | dz = thick[i]; |
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| 93 | sld_i = sld[i]; |
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| 94 | slope = 0.0; |
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| 95 | } |
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| 96 | // for interfacial sub_shells |
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| 97 | else{ |
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| 98 | dz = thick_internal[i]/npts_inter; |
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| 99 | // find sld_i at the outer boundary of sub-layer #n_s |
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| 100 | sld_i = intersldfunc(fun_type[i], npts_inter, n_s, |
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| 101 | fun_coef[i], sld[i], sld[i+1]); |
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| 102 | // calculate slope |
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| 103 | slope= (sld_i -sld_f)/dz; |
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| 104 | } |
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| 105 | contr = sld_f-slope*r; |
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| 106 | // iteration for the left and right boundary of the shells |
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| 107 | for (k=0; k<2; k++){ |
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| 108 | // At r=0, the contribution to I is zero, so skip it. |
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| 109 | if ( i == 0 && j == 0 && k == 0){ |
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| 110 | continue; |
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| 111 | } |
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| 112 | // On the top of slovent there is no interface; skip it. |
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| 113 | if (i == n_shells+1 && k == 1){ |
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| 114 | continue; |
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| 115 | } |
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| 116 | // At the right side (outer) boundary |
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| 117 | if ( k == 1){ |
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| 118 | sign = 1.0; |
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| 119 | r += dz; |
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| 120 | } |
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| 121 | // At the left side (inner) boundary |
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| 122 | else{ |
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| 123 | sign = -1.0; |
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| 124 | } |
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| 125 | |
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| 126 | qr = q * r; |
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| 127 | fun = 0.0; |
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| 128 | |
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| 129 | if(qr == 0.0){ |
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| 130 | bes = sign * 1.0; |
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| 131 | } |
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| 132 | else{ |
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| 133 | // for flat sub-layer |
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| 134 | //TODO: Single precision calculation fails here |
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| 135 | bes = sign * sph_j1c(qr); |
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| 136 | if (fabs(slope) > 0.0 ){ |
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| 137 | const double qrsq = qr*qr; |
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| 138 | double sinqr, cosqr; |
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| 139 | SINCOS(qr, sinqr, cosqr); |
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| 140 | fun = sign * 3.0 * r * |
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| 141 | (2.0*qr*sinqr - (qrsq-2.0)*cosqr)/(qrsq * qrsq); |
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| 142 | // In the onion model Jae-He's formula is rederived |
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| 143 | // and gives following: |
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| 144 | //fun = 3.0 * sign * r * |
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| 145 | //(2.0*cosqr + qr*sinqr)/(qrsq*qrsq); |
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| 146 | //But this seems not to be working in this case... |
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| 147 | } |
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| 148 | } |
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| 149 | |
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| 150 | // update total volume |
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| 151 | vol = M_4PI_3 * cube(r); |
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| 152 | f += vol * (bes * contr + fun * slope); |
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| 153 | } |
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| 154 | sld_f = sld_i; |
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| 155 | // no sub-layer iteration (n_s loop) for the flat layer |
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| 156 | if (j==0) |
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| 157 | break; |
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| 158 | } |
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| 159 | } |
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| 160 | } |
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| 161 | |
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| 162 | f2 = f * f * 1.0e-4; |
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| 163 | return (f2); |
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| 164 | } |
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| 165 | |
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| 166 | |
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| 167 | /** |
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| 168 | * Function to evaluate 1D SphereSLD function |
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| 169 | * @param q: q-value |
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| 170 | * @return: function value |
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| 171 | */ |
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| 172 | static double Iq(double q, |
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| 173 | int n_shells, |
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| 174 | int npts_inter, |
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| 175 | double radius_core, |
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| 176 | double sld_core, |
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| 177 | double sld_solvent, |
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| 178 | double func_inter0, |
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| 179 | double thick_inter0, |
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| 180 | double nu_inter0, |
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| 181 | double sld_flat[], |
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| 182 | double thick_flat[], |
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| 183 | double func_inter[], |
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| 184 | double thick_inter[], |
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| 185 | double nu_inter[] ) { |
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| 186 | |
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| 187 | double intensity = sphere_sld_kernel(q, n_shells, npts_inter, radius_core, |
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| 188 | sld_core, sld_solvent, func_inter0, thick_inter0, nu_inter0, |
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| 189 | sld_flat, thick_flat, func_inter, thick_inter, nu_inter); |
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| 190 | |
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| 191 | return intensity; |
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| 192 | } |
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| 193 | |
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| 194 | /** |
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| 195 | * Function to evaluate 2D SphereSLD function |
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| 196 | * @param q_x: value of Q along x |
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| 197 | * @param q_y: value of Q along y |
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| 198 | * @return: function value |
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| 199 | */ |
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| 200 | |
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| 201 | /*static double Iqxy(double qx, double qy, |
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| 202 | int n_shells, |
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| 203 | int npts_inter, |
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| 204 | double radius_core |
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| 205 | double sld_core, |
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| 206 | double sld_solvent, |
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| 207 | double sld_flat[], |
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| 208 | double thick_flat[], |
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| 209 | double func_inter[], |
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| 210 | double thick_inter[], |
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| 211 | double nu_inter[], |
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| 212 | ) { |
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| 213 | |
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| 214 | double q = sqrt(qx*qx + qy*qy); |
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| 215 | return Iq(q, n_shells, npts_inter, radius_core, sld_core, sld_solvent, |
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| 216 | sld_flat[], thick_flat[], func_inter[], thick_inter[], nu_inter[]) |
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| 217 | }*/ |
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| 218 | |
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