1 | static double form_volume( |
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2 | double fp_n_shells, |
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3 | double thickness[], |
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4 | double interface[]) |
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5 | { |
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6 | int n_shells= (int)(fp_n_shells + 0.5); |
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7 | double r = 0.0; |
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8 | for (int i=0; i < n_shells; i++) { |
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9 | r += thickness[i] + interface[i]; |
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10 | } |
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11 | return M_4PI_3*cube(r); |
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12 | } |
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13 | |
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14 | static double blend(int shape, double nu, double z) |
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15 | { |
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16 | if (shape==0) { |
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17 | const double num = sas_erf(nu * M_SQRT1_2 * (2.0*z - 1.0)); |
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18 | const double denom = 2.0 * sas_erf(nu * M_SQRT1_2); |
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19 | return num/denom + 0.5; |
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20 | } else if (shape==1) { |
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21 | return pow(z, nu); |
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22 | } else if (shape==2) { |
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23 | return 1.0 - pow(1.0 - z, nu); |
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24 | } else if (shape==3) { |
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25 | return expm1(-nu*z)/expm1(-nu); |
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26 | } else if (shape==4) { |
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27 | return expm1(nu*z)/expm1(nu); |
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28 | } else { |
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29 | return NAN; |
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30 | } |
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31 | } |
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32 | |
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33 | static double f_linear(double q, double r, double contrast, double slope) |
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34 | { |
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35 | const double qr = q * r; |
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36 | const double qrsq = qr * qr; |
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37 | const double bes = sas_3j1x_x(qr); |
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38 | double sinqr, cosqr; |
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39 | SINCOS(qr, sinqr, cosqr); |
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40 | const double fun = 3.0*r*(2.0*qr*sinqr - (qrsq-2.0)*cosqr)/(qrsq*qrsq); |
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41 | const double vol = M_4PI_3 * cube(r); |
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42 | return vol*(bes*contrast + fun*slope); |
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43 | } |
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44 | |
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45 | static double Iq( |
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46 | double q, |
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47 | double fp_n_shells, |
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48 | double sld_solvent, |
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49 | double sld[], |
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50 | double thickness[], |
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51 | double interface[], |
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52 | double shape[], |
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53 | double nu[], |
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54 | double fp_n_steps) |
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55 | { |
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56 | // iteration for # of shells + core + solvent |
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57 | int n_shells = (int)(fp_n_shells + 0.5); |
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58 | int n_steps = (int)(fp_n_steps + 0.5); |
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59 | double f=0.0; |
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60 | double r=0.0; |
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61 | for (int shell=0; shell<n_shells; shell++){ |
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62 | const double sld_l = sld[shell]; |
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63 | |
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64 | // uniform shell; r=0 => r^3=0 => f=0, so works for core as well. |
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65 | f -= M_4PI_3 * cube(r) * sld_l * sas_3j1x_x(q*r); |
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66 | r += thickness[shell]; |
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67 | f += M_4PI_3 * cube(r) * sld_l * sas_3j1x_x(q*r); |
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68 | |
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69 | // iterate over sub_shells in the interface |
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70 | const double dr = interface[shell]/n_steps; |
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71 | const double delta = (shell==n_shells-1 ? sld_solvent : sld[shell+1]) - sld_l; |
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72 | const double nu_shell = fmax(fabs(nu[shell]), 1.e-14); |
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73 | const int shape_shell = (int)(shape[shell]); |
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74 | |
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75 | // if there is no interface the equations don't work |
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76 | if (dr == 0.) continue; |
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77 | |
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78 | double sld_in = sld_l; |
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79 | for (int step=1; step <= n_steps; step++) { |
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80 | // find sld_i at the outer boundary of sub-shell step |
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81 | //const double z = (double)step/(double)n_steps; |
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82 | const double z = (double)step/(double)n_steps; |
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83 | const double fraction = blend(shape_shell, nu_shell, z); |
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84 | const double sld_out = fraction*delta + sld_l; |
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85 | // calculate slope |
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86 | const double slope = (sld_out - sld_in)/dr; |
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87 | const double contrast = sld_in - slope*r; |
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88 | |
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89 | // iteration for the left and right boundary of the shells |
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90 | f -= f_linear(q, r, contrast, slope); |
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91 | r += dr; |
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92 | f += f_linear(q, r, contrast, slope); |
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93 | sld_in = sld_out; |
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94 | } |
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95 | } |
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96 | // add in solvent effect |
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97 | f -= M_4PI_3 * cube(r) * sld_solvent * sas_3j1x_x(q*r); |
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98 | |
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99 | const double f2 = f * f * 1.0e-4; |
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100 | return f2; |
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101 | } |
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102 | |
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103 | static void Fq( |
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104 | double q, |
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105 | double *F1, |
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106 | double *F2, |
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107 | double fp_n_shells, |
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108 | double sld_solvent, |
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109 | double sld[], |
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110 | double thickness[], |
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111 | double interface[], |
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112 | double shape[], |
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113 | double nu[], |
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114 | double fp_n_steps) |
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115 | { |
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116 | // iteration for # of shells + core + solvent |
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117 | int n_shells = (int)(fp_n_shells + 0.5); |
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118 | int n_steps = (int)(fp_n_steps + 0.5); |
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119 | double f=0.0; |
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120 | double r=0.0; |
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121 | for (int shell=0; shell<n_shells; shell++){ |
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122 | const double sld_l = sld[shell]; |
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123 | |
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124 | // uniform shell; r=0 => r^3=0 => f=0, so works for core as well. |
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125 | f -= M_4PI_3 * cube(r) * sld_l * sas_3j1x_x(q*r); |
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126 | r += thickness[shell]; |
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127 | f += M_4PI_3 * cube(r) * sld_l * sas_3j1x_x(q*r); |
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128 | |
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129 | // iterate over sub_shells in the interface |
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130 | const double dr = interface[shell]/n_steps; |
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131 | const double delta = (shell==n_shells-1 ? sld_solvent : sld[shell+1]) - sld_l; |
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132 | const double nu_shell = fmax(fabs(nu[shell]), 1.e-14); |
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133 | const int shape_shell = (int)(shape[shell]); |
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134 | |
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135 | // if there is no interface the equations don't work |
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136 | if (dr == 0.) continue; |
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137 | |
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138 | double sld_in = sld_l; |
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139 | for (int step=1; step <= n_steps; step++) { |
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140 | // find sld_i at the outer boundary of sub-shell step |
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141 | //const double z = (double)step/(double)n_steps; |
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142 | const double z = (double)step/(double)n_steps; |
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143 | const double fraction = blend(shape_shell, nu_shell, z); |
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144 | const double sld_out = fraction*delta + sld_l; |
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145 | // calculate slope |
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146 | const double slope = (sld_out - sld_in)/dr; |
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147 | const double contrast = sld_in - slope*r; |
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148 | |
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149 | // iteration for the left and right boundary of the shells |
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150 | f -= f_linear(q, r, contrast, slope); |
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151 | r += dr; |
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152 | f += f_linear(q, r, contrast, slope); |
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153 | sld_in = sld_out; |
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154 | } |
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155 | } |
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156 | // add in solvent effect |
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157 | f -= M_4PI_3 * cube(r) * sld_solvent * sas_3j1x_x(q*r); |
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158 | |
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159 | *F1 = 1e-2*f; |
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160 | *F2 = 1e-4*f*f; |
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161 | } |
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