| 1 | static double form_volume( |
|---|
| 2 | int n_shells, |
|---|
| 3 | double radius_core, |
|---|
| 4 | double thick_flat[], |
|---|
| 5 | double thick_inter[]) |
|---|
| 6 | { |
|---|
| 7 | int i; |
|---|
| 8 | double r = radius_core; |
|---|
| 9 | for (i=0; i < n_shells; i++) { |
|---|
| 10 | r += thick_inter[i]; |
|---|
| 11 | r += thick_flat[i]; |
|---|
| 12 | } |
|---|
| 13 | return M_4PI_3*cube(r); |
|---|
| 14 | } |
|---|
| 15 | |
|---|
| 16 | |
|---|
| 17 | static double sphere_sld_kernel(double dp[], double q) { |
|---|
| 18 | int n = dp[0]; |
|---|
| 19 | int i,j,k; |
|---|
| 20 | |
|---|
| 21 | double scale = dp[1]; |
|---|
| 22 | double thick_inter_core = dp[2]; |
|---|
| 23 | double sld_core = dp[4]; |
|---|
| 24 | double sld_solv = dp[5]; |
|---|
| 25 | double background = dp[6]; |
|---|
| 26 | double npts = dp[57]; //number of sub_layers in each interface |
|---|
| 27 | double nsl=npts;//21.0; //nsl = Num_sub_layer: must be ODD double number |
|---|
| 28 | int n_s; |
|---|
| 29 | |
|---|
| 30 | double sld_i,sld_f,dz,bes,fun,f,vol,qr,r,contr,f2; |
|---|
| 31 | double sign,slope=0.0; |
|---|
| 32 | double pi; |
|---|
| 33 | |
|---|
| 34 | double total_thick=0.0; |
|---|
| 35 | |
|---|
| 36 | int fun_type[12]; |
|---|
| 37 | double sld[12]; |
|---|
| 38 | double thick_inter[12]; |
|---|
| 39 | double thick[12]; |
|---|
| 40 | double fun_coef[12]; |
|---|
| 41 | |
|---|
| 42 | fun_type[0] = dp[3]; |
|---|
| 43 | fun_coef[0] = fabs(dp[58]); |
|---|
| 44 | for (i =1; i<=n; i++){ |
|---|
| 45 | sld[i] = dp[i+6]; |
|---|
| 46 | thick_inter[i]= dp[i+16]; |
|---|
| 47 | thick[i] = dp[i+26]; |
|---|
| 48 | fun_type[i] = dp[i+36]; |
|---|
| 49 | fun_coef[i] = fabs(dp[i+46]); |
|---|
| 50 | total_thick += thick[i]; |
|---|
| 51 | total_thick += thick_inter[i]; |
|---|
| 52 | } |
|---|
| 53 | sld[0] = sld_core; |
|---|
| 54 | sld[n+1] = sld_solv; |
|---|
| 55 | thick[0] = dp[59]; |
|---|
| 56 | thick[n+1] = total_thick/5.0; |
|---|
| 57 | thick_inter[0] = thick_inter_core; |
|---|
| 58 | thick_inter[n+1] = 0.0; |
|---|
| 59 | fun_coef[n+1] = 0.0; |
|---|
| 60 | pi = 4.0*atan(1.0); |
|---|
| 61 | f = 0.0; |
|---|
| 62 | r = 0.0; |
|---|
| 63 | vol = 0.0; |
|---|
| 64 | //vol_pre = 0.0; |
|---|
| 65 | //vol_sub = 0.0; |
|---|
| 66 | sld_f = sld_core; |
|---|
| 67 | |
|---|
| 68 | //floor_nsl = floor(nsl/2.0); |
|---|
| 69 | |
|---|
| 70 | dz = 0.0; |
|---|
| 71 | // iteration for # of shells + core + solvent |
|---|
| 72 | for (i=0;i<=n+1; i++){ |
|---|
| 73 | //iteration for N sub-layers |
|---|
| 74 | //if (fabs(thick[i]) <= 1e-24){ |
|---|
| 75 | // continue; |
|---|
| 76 | //} |
|---|
| 77 | // iteration for flat and interface |
|---|
| 78 | for (j=0;j<2;j++){ |
|---|
| 79 | // iteration for sub_shells in the interface |
|---|
| 80 | // starts from #1 sub-layer |
|---|
| 81 | for (n_s=1;n_s<=nsl; n_s++){ |
|---|
| 82 | // for solvent, it doesn't have an interface |
|---|
| 83 | if (i==n+1 && j==1) |
|---|
| 84 | break; |
|---|
| 85 | // for flat layers |
|---|
| 86 | if (j==0){ |
|---|
| 87 | dz = thick[i]; |
|---|
| 88 | sld_i = sld[i]; |
|---|
| 89 | slope = 0.0; |
|---|
| 90 | } |
|---|
| 91 | // for interfacial sub_shells |
|---|
| 92 | else{ |
|---|
| 93 | dz = thick_inter[i]/nsl; |
|---|
| 94 | // find sld_i at the outer boundary of sub-layer #n_s |
|---|
| 95 | sld_i = intersldfunc(fun_type[i],nsl, n_s, fun_coef[i], sld[i], sld[i+1]); |
|---|
| 96 | // calculate slope |
|---|
| 97 | slope= (sld_i -sld_f)/dz; |
|---|
| 98 | } |
|---|
| 99 | contr = sld_f-slope*r; |
|---|
| 100 | // iteration for the left and right boundary of the shells(or sub_shells) |
|---|
| 101 | for (k=0; k<2; k++){ |
|---|
| 102 | // At r=0, the contribution to I is zero, so skip it. |
|---|
| 103 | if ( i == 0 && j == 0 && k == 0){ |
|---|
| 104 | continue; |
|---|
| 105 | } |
|---|
| 106 | // On the top of slovent there is no interface; skip it. |
|---|
| 107 | if (i == n+1 && k == 1){ |
|---|
| 108 | continue; |
|---|
| 109 | } |
|---|
| 110 | // At the right side (outer) boundary |
|---|
| 111 | if ( k == 1){ |
|---|
| 112 | sign = 1.0; |
|---|
| 113 | r += dz; |
|---|
| 114 | } |
|---|
| 115 | // At the left side (inner) boundary |
|---|
| 116 | else{ |
|---|
| 117 | sign = -1.0; |
|---|
| 118 | } |
|---|
| 119 | qr = q * r; |
|---|
| 120 | fun = 0.0; |
|---|
| 121 | |
|---|
| 122 | if(qr == 0.0){ |
|---|
| 123 | // sigular point |
|---|
| 124 | bes = sign * 1.0; |
|---|
| 125 | } |
|---|
| 126 | else{ |
|---|
| 127 | // for flat sub-layer |
|---|
| 128 | //TODO: Single precision calculation most likely fails here |
|---|
| 129 | //bes = sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr); |
|---|
| 130 | bes = sign * sph_j1c(qr); |
|---|
| 131 | if (fabs(slope) > 0.0 ){ |
|---|
| 132 | //fun = sign * 3.0 * r * (2.0*qr*sin(qr)-((qr*qr)-2.0)*cos(qr))/(qr * qr * qr * qr); |
|---|
| 133 | fun = sign * r * sph_j1c(qr) + sign * 3.0 * sin(qr)/(qr * qr * q ) |
|---|
| 134 | + sign * 6.0 * cos(qr)/(qr * qr * qr * q); |
|---|
| 135 | } |
|---|
| 136 | } |
|---|
| 137 | |
|---|
| 138 | //Some initial optimization tries |
|---|
| 139 | /*bes = (qr == 0.0 ? sign * 1.0 : sign * 3.0 * (sin(qr) - qr * cos(qr)) / (qr * qr * qr)); |
|---|
| 140 | //TODO: Will have to chnage this function |
|---|
| 141 | if (qr!= 0.0 && fabs(slope) > 0.0 ){ |
|---|
| 142 | fun = sign * 3.0 * r * (2.0*qr*sin(qr)-((qr*qr)-2.0)*cos(qr))/(qr * qr * qr * qr); |
|---|
| 143 | }*/ |
|---|
| 144 | |
|---|
| 145 | // update total volume |
|---|
| 146 | vol = 4.0 * pi / 3.0 * r * r * r; |
|---|
| 147 | // we won't do the following volume correction for now. |
|---|
| 148 | // substrate empty area of volume |
|---|
| 149 | //if (k == 1 && fabs(sld_in[i]-sld_solv) < 1e-04*fabs(sld_solv) && fun_type[i]==0){ |
|---|
| 150 | // vol_sub += (vol_pre - vol); |
|---|
| 151 | //} |
|---|
| 152 | f += vol * (bes * contr + fun * slope); |
|---|
| 153 | } |
|---|
| 154 | // remember this sld as sld_f |
|---|
| 155 | sld_f = sld_i; |
|---|
| 156 | // no sub-layer iteration (n_s loop) for the flat layer |
|---|
| 157 | if (j==0) |
|---|
| 158 | break; |
|---|
| 159 | } |
|---|
| 160 | } |
|---|
| 161 | } |
|---|
| 162 | f2 = f * f / vol; |
|---|
| 163 | |
|---|
| 164 | return (f2); |
|---|
| 165 | } |
|---|
| 166 | |
|---|
| 167 | |
|---|
| 168 | /** |
|---|
| 169 | * Function to evaluate 1D SphereSLD function |
|---|
| 170 | * @param q: q-value |
|---|
| 171 | * @return: function value |
|---|
| 172 | */ |
|---|
| 173 | static double Iq(double q, |
|---|
| 174 | int n_shells, |
|---|
| 175 | int npts_inter, |
|---|
| 176 | double radius_core, |
|---|
| 177 | double sld_core, |
|---|
| 178 | double sld_solvent, |
|---|
| 179 | double sld_flat[], |
|---|
| 180 | double thick_flat[], |
|---|
| 181 | double func_inter[], |
|---|
| 182 | double thick_inter[], |
|---|
| 183 | double nu_inter[] ) { |
|---|
| 184 | |
|---|
| 185 | //printf("Number of points %d\n",npts_inter); |
|---|
| 186 | double intensity; |
|---|
| 187 | //TODO: Remove this container at later stage. |
|---|
| 188 | double dp[60]; |
|---|
| 189 | dp[0] = n_shells; |
|---|
| 190 | //This is scale will also have to be removed at some stage |
|---|
| 191 | dp[1] = 1.0; |
|---|
| 192 | dp[2] = thick_inter[0]; |
|---|
| 193 | dp[3] = func_inter[0]; |
|---|
| 194 | dp[4] = sld_core; |
|---|
| 195 | dp[5] = sld_solvent; |
|---|
| 196 | dp[6] = 0.0; |
|---|
| 197 | dp[7] = sld_flat[0]; |
|---|
| 198 | //TODO: Something is messed up with this data strcucture! |
|---|
| 199 | dp[17] = thick_inter[0]; |
|---|
| 200 | dp[27] = thick_flat[0]; |
|---|
| 201 | dp[37] = func_inter[0]; |
|---|
| 202 | dp[47] = nu_inter[0]; |
|---|
| 203 | |
|---|
| 204 | for (int i=1; i<=n_shells; i++){ |
|---|
| 205 | dp[i+7] = sld_flat[i]; |
|---|
| 206 | dp[i+17] = thick_inter[i]; |
|---|
| 207 | dp[i+27] = thick_flat[i]; |
|---|
| 208 | dp[i+37] = func_inter[i]; |
|---|
| 209 | dp[i+47] = nu_inter[i]; |
|---|
| 210 | } |
|---|
| 211 | |
|---|
| 212 | dp[57] = npts_inter; |
|---|
| 213 | dp[58] = nu_inter[0]; |
|---|
| 214 | dp[59] = radius_core; |
|---|
| 215 | |
|---|
| 216 | intensity = 1.0e-4*sphere_sld_kernel(dp,q); |
|---|
| 217 | //printf("%10d\n",intensity); |
|---|
| 218 | return intensity; |
|---|
| 219 | } |
|---|
| 220 | |
|---|
| 221 | /** |
|---|
| 222 | * Function to evaluate 2D SphereSLD function |
|---|
| 223 | * @param q_x: value of Q along x |
|---|
| 224 | * @param q_y: value of Q along y |
|---|
| 225 | * @return: function value |
|---|
| 226 | */ |
|---|
| 227 | |
|---|
| 228 | /*static double Iqxy(double qx, double qy, |
|---|
| 229 | int n_shells, |
|---|
| 230 | int npts_inter, |
|---|
| 231 | double radius_core |
|---|
| 232 | double sld_core, |
|---|
| 233 | double sld_solvent, |
|---|
| 234 | double sld_flat[], |
|---|
| 235 | double thick_flat[], |
|---|
| 236 | double func_inter[], |
|---|
| 237 | double thick_inter[], |
|---|
| 238 | double nu_inter[], |
|---|
| 239 | ) { |
|---|
| 240 | |
|---|
| 241 | double q = sqrt(qx*qx + qy*qy); |
|---|
| 242 | return Iq(q, n_shells, npts_inter, radius_core, sld_core, sld_solvent, |
|---|
| 243 | sld_flat[], thick_flat[], func_inter[], thick_inter[], nu_inter[]) |
|---|
| 244 | }*/ |
|---|
| 245 | |
|---|
