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 | * TODO: add 2D function |
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21 | */ |
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22 | |
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23 | #include <math.h> |
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24 | #include "parameters.hh" |
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25 | #include <stdio.h> |
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26 | #include <iostream> |
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27 | using namespace std; |
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28 | |
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29 | extern "C" { |
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30 | #include "libCylinder.h" |
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31 | #include "libStructureFactor.h" |
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32 | #include "libmultifunc/libfunc.h" |
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33 | } |
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34 | #include "RectangularPrism.h" |
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35 | |
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36 | // Convenience parameter structure |
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37 | typedef struct { |
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38 | double scale; |
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39 | double short_side; |
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40 | double b2a_ratio; |
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41 | double c2a_ratio; |
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42 | double sldPipe; |
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43 | double sldSolv; |
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44 | double background; |
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45 | } RectangularPrismParameters; |
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46 | |
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47 | |
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48 | RectangularPrismModel :: RectangularPrismModel() { |
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49 | scale = Parameter(1.0); |
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50 | short_side = Parameter(35.0, true); |
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51 | short_side.set_min(1.0); |
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52 | b2a_ratio = Parameter(1.0, true); |
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53 | b2a_ratio.set_min(1.0); |
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54 | c2a_ratio = Parameter(1.0, true); |
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55 | c2a_ratio.set_min(1.0); |
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56 | sldPipe = Parameter(6.3e-6); |
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57 | sldSolv = Parameter(1.0e-6); |
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58 | background = Parameter(0.0); |
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59 | } |
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60 | |
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61 | /** |
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62 | * Function to evaluate 1D scattering function |
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63 | * @param q: q-value |
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64 | * @return: function value |
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65 | */ |
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66 | double RectangularPrismModel :: operator()(double q) { |
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67 | |
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68 | double dp[7]; |
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69 | |
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70 | // Fill parameter array for IGOR library |
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71 | // Add the background after averaging |
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72 | dp[0] = scale(); |
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73 | dp[1] = short_side(); |
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74 | dp[2] = b2a_ratio(); |
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75 | dp[3] = c2a_ratio(); |
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76 | dp[4] = sldPipe(); |
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77 | dp[5] = sldSolv(); |
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78 | dp[6] = 0.0; |
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79 | |
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80 | // Get the dispersion points for a |
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81 | vector<WeightPoint> weights_short_side; |
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82 | short_side.get_weights(weights_short_side); |
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83 | |
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84 | // Get the dispersion points for b/a ratio |
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85 | vector<WeightPoint> weights_b2a_ratio; |
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86 | b2a_ratio.get_weights(weights_b2a_ratio); |
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87 | |
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88 | // Get the dispersion points for c/a ratio |
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89 | vector<WeightPoint> weights_c2a_ratio; |
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90 | c2a_ratio.get_weights(weights_c2a_ratio); |
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91 | |
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92 | // Perform the computation, with all weight points |
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93 | double sum = 0.0; |
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94 | double norm = 0.0; |
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95 | double vol = 0.0; |
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96 | |
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97 | // Loop over short_side weight points |
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98 | for (int i=0; i < (int)weights_short_side.size(); i++) { |
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99 | |
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100 | dp[1] = weights_short_side[i].value; |
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101 | |
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102 | // Loop over b/a ratios |
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103 | for (int j=0; j < (int)weights_b2a_ratio.size(); j++) { |
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104 | |
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105 | dp[2] = weights_b2a_ratio[j].value; |
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106 | |
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107 | // Loop over c/a ratios |
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108 | for (int k=0; k < (int)weights_c2a_ratio.size(); k++) { |
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109 | |
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110 | dp[3] = weights_c2a_ratio[k].value; |
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111 | |
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112 | // Un-normalize by volume = a * (a * b/a) * (a * c/a) |
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113 | double vol_i = dp[1] * dp[1] * dp[2] * dp[1] * dp[3]; |
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114 | |
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115 | sum += weights_short_side[i].weight * |
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116 | weights_b2a_ratio[j].weight * |
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117 | weights_c2a_ratio[k].weight * |
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118 | RectangularPrism(dp, q) * |
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119 | vol_i; |
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120 | |
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121 | //Find average volume (ABC) |
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122 | |
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123 | vol += weights_short_side[i].weight * |
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124 | weights_b2a_ratio[j].weight * |
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125 | weights_c2a_ratio[k].weight * |
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126 | vol_i; |
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127 | |
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128 | norm += weights_short_side[i].weight * |
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129 | weights_b2a_ratio[j].weight * |
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130 | weights_c2a_ratio[k].weight; |
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131 | } |
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132 | } |
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133 | } |
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134 | |
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135 | if (vol != 0.0 && norm != 0.0) { |
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136 | //Re-normalize by avg volume |
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137 | sum = sum/(vol/norm);} |
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138 | |
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139 | return sum/norm + background(); |
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140 | |
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141 | } |
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142 | |
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143 | /** |
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144 | * Function to evaluate 2D scattering function |
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145 | * @param q_x: value of Q along x |
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146 | * @param q_y: value of Q along y |
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147 | * @return: function value |
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148 | */ |
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149 | double RectangularPrismModel :: operator()(double qx, double qy) { |
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150 | return 1.0; |
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151 | } |
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152 | |
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153 | |
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154 | /** |
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155 | * Function to evaluate 2D scattering function |
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156 | * @param pars: parameters of the cylinder |
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157 | * @param q: q-value |
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158 | * @param phi: angle phi |
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159 | * @return: function value |
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160 | */ |
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161 | double RectangularPrismModel :: evaluate_rphi(double q, double phi) { |
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162 | double qx = q*cos(phi); |
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163 | double qy = q*sin(phi); |
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164 | return (*this).operator()(qx, qy); |
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165 | } |
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166 | |
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167 | /** |
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168 | * Function to calculate effective radius |
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169 | * @return: effective radius value |
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170 | */ |
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171 | double RectangularPrismModel :: calculate_ER() { |
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172 | return 1.0; |
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173 | |
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174 | } |
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175 | double RectangularPrismModel :: calculate_VR() { |
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176 | return 1.0; |
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177 | } |
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