1 | /** |
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2 | This software was developed by the University of Tennessee as part of the |
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3 | Distributed Data Analysis of Neutron Scattering Experiments (DANSE) |
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4 | project funded by the US National Science Foundation. |
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5 | |
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6 | If you use DANSE applications to do scientific research that leads to |
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7 | publication, we ask that you acknowledge the use of the software with the |
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8 | following sentence: |
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9 | |
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10 | "This work benefited from DANSE software developed under NSF award DMR-0520547." |
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11 | |
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12 | copyright 2008, University of Tennessee |
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13 | */ |
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14 | |
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15 | /** |
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16 | * Scattering model classes |
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17 | * The classes use the IGOR library found in |
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18 | * sansmodels/src/libigor |
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19 | * |
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20 | */ |
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21 | |
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22 | #include <math.h> |
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23 | #include "parameters.hh" |
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24 | #include <stdio.h> |
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25 | using namespace std; |
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26 | |
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27 | extern "C" { |
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28 | #include "libSphere.h" |
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29 | } |
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30 | |
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31 | class BinaryHSPSF11Model{ |
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32 | public: |
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33 | // Model parameters |
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34 | Parameter l_radius; |
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35 | Parameter s_radius; |
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36 | Parameter vol_frac_ls; |
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37 | Parameter vol_frac_ss; |
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38 | Parameter ls_sld; |
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39 | Parameter ss_sld; |
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40 | Parameter solvent_sld; |
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41 | Parameter background; |
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42 | |
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43 | //Constructor |
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44 | BinaryHSPSF11Model(); |
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45 | |
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46 | //Operators to get I(Q) |
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47 | double operator()(double q); |
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48 | double operator()(double qx , double qy); |
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49 | double calculate_ER(); |
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50 | double calculate_VR(); |
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51 | double evaluate_rphi(double q, double phi); |
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52 | }; |
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53 | |
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54 | BinaryHSPSF11Model :: BinaryHSPSF11Model() { |
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55 | |
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56 | l_radius = Parameter(160.0, true); |
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57 | l_radius.set_min(0.0); |
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58 | s_radius = Parameter(25.0, true); |
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59 | s_radius.set_min(0.0); |
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60 | vol_frac_ls = Parameter(0.2); |
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61 | vol_frac_ss = Parameter(0.1); |
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62 | ls_sld = Parameter(3.5e-6); |
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63 | ss_sld = Parameter(5e-7); |
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64 | solvent_sld = Parameter(6.36e-6); |
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65 | background = Parameter(0.0); |
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66 | } |
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67 | |
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68 | /** |
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69 | * Function to evaluate 1D scattering function |
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70 | * The NIST IGOR library is used for the actual calculation. |
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71 | * @param q: q-value |
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72 | * @return: function value |
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73 | */ |
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74 | double BinaryHSPSF11Model :: operator()(double q) { |
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75 | double dp[8]; |
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76 | |
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77 | // Fill parameter array for IGOR library |
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78 | // Add the background after averaging |
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79 | dp[0] = l_radius(); |
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80 | dp[1] = s_radius(); |
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81 | dp[2] = vol_frac_ls(); |
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82 | dp[3] = vol_frac_ss(); |
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83 | dp[4] = ls_sld(); |
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84 | dp[5] = ss_sld(); |
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85 | dp[6] = solvent_sld(); |
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86 | dp[7] = 0.0; |
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87 | |
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88 | |
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89 | // Get the dispersion points for the large radius |
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90 | vector<WeightPoint> weights_l_radius; |
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91 | l_radius.get_weights(weights_l_radius); |
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92 | |
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93 | // Get the dispersion points for the small radius |
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94 | vector<WeightPoint> weights_s_radius; |
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95 | s_radius.get_weights(weights_s_radius); |
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96 | |
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97 | // Perform the computation, with all weight points |
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98 | double sum = 0.0; |
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99 | double norm = 0.0; |
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100 | |
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101 | // Loop over larger radius weight points |
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102 | for(int i=0; i< (int)weights_l_radius.size(); i++) { |
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103 | dp[0] = weights_l_radius[i].value; |
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104 | |
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105 | // Loop over small radius weight points |
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106 | for(int j=0; j< (int)weights_s_radius.size(); j++) { |
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107 | dp[1] = weights_s_radius[j].value; |
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108 | |
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109 | |
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110 | sum += weights_l_radius[i].weight *weights_s_radius[j].weight * BinaryHS_PSF11(dp, q); |
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111 | norm += weights_l_radius[i].weight *weights_s_radius[j].weight; |
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112 | } |
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113 | } |
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114 | return sum/norm + background(); |
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115 | } |
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116 | |
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117 | /** |
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118 | * Function to evaluate 2D scattering function |
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119 | * @param q_x: value of Q along x |
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120 | * @param q_y: value of Q along y |
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121 | * @return: function value |
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122 | */ |
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123 | double BinaryHSPSF11Model :: operator()(double qx, double qy) { |
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124 | double q = sqrt(qx*qx + qy*qy); |
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125 | return (*this).operator()(q); |
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126 | } |
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127 | |
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128 | /** |
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129 | * Function to evaluate 2D scattering function |
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130 | * @param pars: parameters of the vesicle |
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131 | * @param q: q-value |
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132 | * @param phi: angle phi |
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133 | * @return: function value |
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134 | */ |
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135 | double BinaryHSPSF11Model :: evaluate_rphi(double q, double phi) { |
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136 | return (*this).operator()(q); |
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137 | } |
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138 | /** |
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139 | * Function to calculate effective radius |
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140 | * @return: effective radius value |
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141 | */ |
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142 | double BinaryHSPSF11Model :: calculate_ER() { |
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143 | //NOT implemented yet!!! |
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144 | return 0.0; |
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145 | } |
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146 | double BinaryHSPSF11Model :: calculate_VR() { |
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147 | return 1.0; |
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148 | } |
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