| 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_flat[], |
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| 5 | double thick_inter[]) |
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| 6 | { |
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| 7 | double radius = 0.0; |
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| 8 | int i; |
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| 9 | double r = radius_core; |
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| 10 | for (i=0; i < n_shells; i++) { |
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| 11 | r += thick_inter[i]; |
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| 12 | r += thick_flat[i]; |
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| 13 | } |
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| 14 | return M_4PI_3*cube(r); |
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| 15 | } |
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| 16 | |
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| 17 | |
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| 18 | static double sphere_sld_kernel(double dp[], double q) { |
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| 19 | int n = dp[0]; |
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| 20 | int i,j,k; |
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| 21 | |
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| 22 | double scale = dp[1]; |
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| 23 | double thick_inter_core = dp[2]; |
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| 24 | double sld_core = dp[4]; |
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| 25 | double sld_solv = dp[5]; |
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| 26 | double background = dp[6]; |
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| 27 | double npts = dp[57]; //number of sub_layers in each interface |
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| 28 | double nsl=npts;//21.0; //nsl = Num_sub_layer: must be ODD double number |
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| 29 | int n_s; |
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| 30 | |
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| 31 | double sld_i,sld_f,dz,bes,fun,f,vol,qr,r,contr,f2; |
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| 32 | double sign,slope=0.0; |
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| 33 | double pi; |
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| 34 | |
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| 35 | double total_thick=0.0; |
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| 36 | |
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| 37 | int fun_type[12]; |
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| 38 | double sld[12]; |
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| 39 | double thick_inter[12]; |
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| 40 | double thick[12]; |
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| 41 | double fun_coef[12]; |
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| 42 | |
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| 43 | fun_type[0] = dp[3]; |
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| 44 | fun_coef[0] = fabs(dp[58]); |
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| 45 | for (i =1; i<=n; i++){ |
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| 46 | sld[i] = dp[i+6]; |
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| 47 | thick_inter[i]= dp[i+16]; |
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| 48 | thick[i] = dp[i+26]; |
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| 49 | fun_type[i] = dp[i+36]; |
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| 50 | fun_coef[i] = fabs(dp[i+46]); |
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| 51 | total_thick += thick[i]; |
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| 52 | total_thick += thick_inter[i]; |
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| 53 | } |
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| 54 | sld[0] = sld_core; |
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| 55 | sld[n+1] = sld_solv; |
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| 56 | thick[0] = dp[59]; |
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| 57 | thick[n+1] = total_thick/5.0; |
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| 58 | thick_inter[0] = thick_inter_core; |
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| 59 | thick_inter[n+1] = 0.0; |
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| 60 | fun_coef[n+1] = 0.0; |
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| 61 | pi = 4.0*atan(1.0); |
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| 62 | f = 0.0; |
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| 63 | r = 0.0; |
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| 64 | vol = 0.0; |
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| 65 | //vol_pre = 0.0; |
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| 66 | //vol_sub = 0.0; |
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| 67 | sld_f = sld_core; |
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| 68 | |
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| 69 | //floor_nsl = floor(nsl/2.0); |
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| 70 | |
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| 71 | dz = 0.0; |
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| 72 | // iteration for # of shells + core + solvent |
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| 73 | for (i=0;i<=n+1; i++){ |
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| 74 | //iteration for N sub-layers |
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| 75 | //if (fabs(thick[i]) <= 1e-24){ |
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| 76 | // continue; |
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| 77 | //} |
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| 78 | // iteration for flat and interface |
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| 79 | for (j=0;j<2;j++){ |
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| 80 | // iteration for sub_shells in the interface |
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| 81 | // starts from #1 sub-layer |
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| 82 | for (n_s=1;n_s<=nsl; n_s++){ |
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| 83 | // for solvent, it doesn't have an interface |
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| 84 | if (i==n+1 && j==1) |
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| 85 | break; |
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| 86 | // for flat layers |
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| 87 | if (j==0){ |
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| 88 | dz = thick[i]; |
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| 89 | sld_i = sld[i]; |
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| 90 | slope = 0.0; |
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| 91 | } |
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| 92 | // for interfacial sub_shells |
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| 93 | else{ |
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| 94 | dz = thick_inter[i]/nsl; |
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| 95 | // find sld_i at the outer boundary of sub-layer #n_s |
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| 96 | sld_i = intersldfunc(fun_type[i],nsl, n_s, fun_coef[i], sld[i], sld[i+1]); |
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| 97 | // calculate slope |
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| 98 | slope= (sld_i -sld_f)/dz; |
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| 99 | } |
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| 100 | contr = sld_f-slope*r; |
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| 101 | // iteration for the left and right boundary of the shells(or sub_shells) |
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| 102 | for (k=0; k<2; k++){ |
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| 103 | // At r=0, the contribution to I is zero, so skip it. |
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| 104 | if ( i == 0 && j == 0 && k == 0){ |
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| 105 | continue; |
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| 106 | } |
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| 107 | // On the top of slovent there is no interface; skip it. |
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| 108 | if (i == n+1 && k == 1){ |
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| 109 | continue; |
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| 110 | } |
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| 111 | // At the right side (outer) boundary |
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| 112 | if ( k == 1){ |
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| 113 | sign = 1.0; |
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| 114 | r += dz; |
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| 115 | } |
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| 116 | // At the left side (inner) boundary |
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| 117 | else{ |
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| 118 | sign = -1.0; |
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| 119 | } |
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| 120 | qr = q * r; |
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| 121 | fun = 0.0; |
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| 122 | |
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| 123 | if(qr == 0.0){ |
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| 124 | // sigular point |
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| 125 | bes = sign * 1.0; |
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| 126 | } |
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| 127 | else{ |
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| 128 | // for flat sub-layer |
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| 129 | //TODO: Single precision calculation most likely fails here |
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| 130 | //bes = sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr); |
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| 131 | bes = sign * sph_j1c(qr); |
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| 132 | if (fabs(slope) > 0.0 ){ |
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| 133 | //fun = sign * 3.0 * r * (2.0*qr*sin(qr)-((qr*qr)-2.0)*cos(qr))/(qr * qr * qr * qr); |
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| 134 | fun = sign * r * sph_j1c(qr) + sign * 3.0 * sin(qr)/(qr * qr * q ) |
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| 135 | + sign * 6.0 * cos(qr)/(qr * qr * qr * q); |
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| 136 | } |
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| 137 | } |
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| 138 | |
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| 139 | //Some initial optimization tries |
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| 140 | /*bes = (qr == 0.0 ? sign * 1.0 : sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr)); |
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| 141 | //TODO: Will have to chnage this function |
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| 142 | if (qr!= 0.0 && fabs(slope) > 0.0 ){ |
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| 143 | fun = sign * 3.0 * r * (2.0*qr*sin(qr)-((qr*qr)-2.0)*cos(qr))/(qr * qr * qr * qr); |
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| 144 | }*/ |
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| 145 | |
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| 146 | // update total volume |
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| 147 | vol = 4.0 * pi / 3.0 * r * r * r; |
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| 148 | // we won't do the following volume correction for now. |
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| 149 | // substrate empty area of volume |
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| 150 | //if (k == 1 && fabs(sld_in[i]-sld_solv) < 1e-04*fabs(sld_solv) && fun_type[i]==0){ |
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| 151 | // vol_sub += (vol_pre - vol); |
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| 152 | //} |
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| 153 | f += vol * (bes * contr + fun * slope); |
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| 154 | } |
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| 155 | // remember this sld as sld_f |
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| 156 | sld_f = sld_i; |
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| 157 | // no sub-layer iteration (n_s loop) for the flat layer |
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| 158 | if (j==0) |
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| 159 | break; |
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| 160 | } |
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| 161 | } |
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| 162 | } |
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| 163 | f2 = f * f / vol; |
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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 | /** |
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| 170 | * Function to evaluate 1D SphereSLD function |
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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 | static double Iq(double q, |
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| 175 | int n_shells, |
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| 176 | int npts_inter, |
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| 177 | double radius_core, |
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| 178 | double sld_core, |
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| 179 | double sld_solvent, |
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| 180 | double sld_flat[], |
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| 181 | double thick_flat[], |
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| 182 | double func_inter[], |
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| 183 | double thick_inter[], |
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| 184 | double nu_inter[] ) { |
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| 185 | |
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| 186 | //printf("Number of points %d\n",npts_inter); |
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| 187 | double intensity; |
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| 188 | //TODO: Remove this container at later stage. |
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| 189 | double dp[60]; |
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| 190 | dp[0] = n_shells; |
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| 191 | //This is scale will also have to be removed at some stage |
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| 192 | dp[1] = 1.0; |
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| 193 | dp[2] = thick_inter[0]; |
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| 194 | dp[3] = func_inter[0]; |
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| 195 | dp[4] = sld_core; |
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| 196 | dp[5] = sld_solvent; |
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| 197 | dp[6] = 0.0; |
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| 198 | |
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| 199 | for (int i=1; i<n_shells; i++){ |
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| 200 | dp[i+7] = sld_flat[i]; |
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| 201 | dp[i+17] = thick_inter[i]; |
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| 202 | dp[i+27] = thick_flat[i]; |
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| 203 | dp[i+37] = func_inter[i]; |
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| 204 | dp[i+47] = nu_inter[i]; |
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| 205 | } |
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| 206 | |
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| 207 | dp[57] = npts_inter; |
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| 208 | dp[58] = nu_inter[0]; |
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| 209 | dp[59] = radius_core; |
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| 210 | |
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| 211 | intensity = 1.0e-4*sphere_sld_kernel(dp,q); |
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| 212 | //printf("%10d\n",intensity); |
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| 213 | return intensity; |
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| 214 | } |
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| 215 | |
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| 216 | /** |
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| 217 | * Function to evaluate 2D SphereSLD function |
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| 218 | * @param q_x: value of Q along x |
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| 219 | * @param q_y: value of Q along y |
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| 220 | * @return: function value |
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| 221 | */ |
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| 222 | |
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| 223 | /*static double Iqxy(double qx, double qy, |
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| 224 | int n_shells, |
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| 225 | int npts_inter, |
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| 226 | double radius_core |
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| 227 | double sld_core, |
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| 228 | double sld_solvent, |
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| 229 | double sld_flat[], |
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| 230 | double thick_flat[], |
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| 231 | double func_inter[], |
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| 232 | double thick_inter[], |
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| 233 | double nu_inter[], |
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| 234 | ) { |
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| 235 | |
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| 236 | double q = sqrt(qx*qx + qy*qy); |
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| 237 | return Iq(q, n_shells, npts_inter, radius_core, sld_core, sld_solvent, |
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| 238 | sld_flat[], thick_flat[], func_inter[], thick_inter[], nu_inter[]) |
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| 239 | }*/ |
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| 240 | |
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