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: refactor so that we pull in the old sansmodels.c_extensions |
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21 | */ |
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22 | |
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23 | #include <math.h> |
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24 | #include "models.hh" |
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25 | #include "parameters.hh" |
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26 | #include <stdio.h> |
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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 "cylinder.h" |
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33 | } |
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34 | |
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35 | CylinderModel :: CylinderModel() { |
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36 | scale = Parameter(1.0); |
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37 | radius = Parameter(20.0, true); |
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38 | radius.set_min(0.0); |
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39 | length = Parameter(400.0, true); |
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40 | length.set_min(0.0); |
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41 | contrast = Parameter(3.e-6); |
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42 | background = Parameter(0.0); |
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43 | cyl_theta = Parameter(0.0, true); |
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44 | cyl_phi = Parameter(0.0, true); |
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45 | } |
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46 | |
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47 | /** |
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48 | * Function to evaluate 1D scattering function |
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49 | * The NIST IGOR library is used for the actual calculation. |
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50 | * @param q: q-value |
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51 | * @return: function value |
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52 | */ |
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53 | double CylinderModel :: operator()(double q) { |
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54 | double dp[5]; |
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55 | |
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56 | // Fill parameter array for IGOR library |
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57 | // Add the background after averaging |
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58 | dp[0] = scale(); |
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59 | dp[1] = radius(); |
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60 | dp[2] = length(); |
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61 | dp[3] = contrast(); |
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62 | dp[4] = 0.0; |
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63 | |
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64 | // Get the dispersion points for the radius |
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65 | vector<WeightPoint> weights_rad; |
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66 | radius.get_weights(weights_rad); |
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67 | |
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68 | // Get the dispersion points for the length |
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69 | vector<WeightPoint> weights_len; |
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70 | length.get_weights(weights_len); |
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71 | |
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72 | // Perform the computation, with all weight points |
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73 | double sum = 0.0; |
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74 | double norm = 0.0; |
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75 | |
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76 | // Loop over radius weight points |
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77 | for(int i=0; i<weights_rad.size(); i++) { |
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78 | dp[1] = weights_rad[i].value; |
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79 | |
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80 | // Loop over length weight points |
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81 | for(int j=0; j<weights_len.size(); j++) { |
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82 | dp[2] = weights_len[j].value; |
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83 | |
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84 | sum += weights_rad[i].weight |
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85 | * weights_len[j].weight * CylinderForm(dp, q); |
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86 | norm += weights_rad[i].weight |
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87 | * weights_len[j].weight; |
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88 | } |
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89 | } |
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90 | return sum/norm + background(); |
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91 | } |
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92 | |
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93 | /** |
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94 | * Function to evaluate 2D scattering function |
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95 | * @param q_x: value of Q along x |
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96 | * @param q_y: value of Q along y |
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97 | * @return: function value |
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98 | */ |
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99 | double CylinderModel :: operator()(double qx, double qy) { |
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100 | CylinderParameters dp; |
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101 | // Fill parameter array |
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102 | dp.scale = scale(); |
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103 | dp.radius = radius(); |
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104 | dp.length = length(); |
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105 | dp.contrast = contrast(); |
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106 | dp.background = 0.0; |
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107 | dp.cyl_theta = cyl_theta(); |
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108 | dp.cyl_phi = cyl_phi(); |
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109 | |
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110 | // Get the dispersion points for the radius |
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111 | vector<WeightPoint> weights_rad; |
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112 | radius.get_weights(weights_rad); |
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113 | |
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114 | // Get the dispersion points for the length |
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115 | vector<WeightPoint> weights_len; |
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116 | length.get_weights(weights_len); |
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117 | |
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118 | // Get angular averaging for theta |
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119 | vector<WeightPoint> weights_theta; |
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120 | cyl_theta.get_weights(weights_theta); |
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121 | |
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122 | // Get angular averaging for phi |
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123 | vector<WeightPoint> weights_phi; |
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124 | cyl_phi.get_weights(weights_phi); |
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125 | |
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126 | // Perform the computation, with all weight points |
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127 | double sum = 0.0; |
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128 | double norm = 0.0; |
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129 | |
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130 | // Loop over radius weight points |
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131 | for(int i=0; i<weights_rad.size(); i++) { |
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132 | dp.radius = weights_rad[i].value; |
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133 | |
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134 | |
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135 | // Loop over length weight points |
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136 | for(int j=0; j<weights_len.size(); j++) { |
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137 | dp.length = weights_len[j].value; |
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138 | |
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139 | // Average over theta distribution |
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140 | for(int k=0; k<weights_theta.size(); k++) { |
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141 | dp.cyl_theta = weights_theta[k].value; |
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142 | |
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143 | // Average over phi distribution |
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144 | for(int l=0; l<weights_phi.size(); l++) { |
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145 | dp.cyl_phi = weights_phi[l].value; |
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146 | |
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147 | double _ptvalue = weights_rad[i].weight |
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148 | * weights_len[j].weight |
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149 | * weights_theta[k].weight |
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150 | * weights_phi[l].weight |
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151 | * cylinder_analytical_2DXY(&dp, qx, qy); |
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152 | if (weights_theta.size()>1) { |
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153 | _ptvalue *= sin(weights_theta[k].value); |
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154 | } |
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155 | sum += _ptvalue; |
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156 | |
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157 | norm += weights_rad[i].weight |
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158 | * weights_len[j].weight |
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159 | * weights_theta[k].weight |
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160 | * weights_phi[l].weight; |
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161 | |
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162 | } |
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163 | } |
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164 | } |
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165 | } |
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166 | // Averaging in theta needs an extra normalization |
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167 | // factor to account for the sin(theta) term in the |
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168 | // integration (see documentation). |
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169 | if (weights_theta.size()>1) norm = norm / asin(1.0); |
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170 | return sum/norm + background(); |
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171 | } |
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172 | |
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173 | /** |
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174 | * Function to evaluate 2D scattering function |
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175 | * @param pars: parameters of the cylinder |
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176 | * @param q: q-value |
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177 | * @param phi: angle phi |
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178 | * @return: function value |
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179 | */ |
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180 | double CylinderModel :: evaluate_rphi(double q, double phi) { |
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181 | double qx = q*cos(phi); |
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182 | double qy = q*sin(phi); |
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183 | return (*this).operator()(qx, qy); |
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184 | } |
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185 | /** |
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186 | * Function to calculate effective radius |
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187 | * @return: effective radius value |
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188 | */ |
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189 | double CylinderModel :: calculate_ER() { |
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190 | CylinderParameters dp; |
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191 | |
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192 | dp.radius = radius(); |
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193 | dp.length = length(); |
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194 | double rad_out = 0.0; |
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195 | |
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196 | // Perform the computation, with all weight points |
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197 | double sum = 0.0; |
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198 | double norm = 0.0; |
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199 | |
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200 | // Get the dispersion points for the major shell |
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201 | vector<WeightPoint> weights_length; |
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202 | length.get_weights(weights_length); |
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203 | |
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204 | // Get the dispersion points for the minor shell |
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205 | vector<WeightPoint> weights_radius ; |
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206 | radius.get_weights(weights_radius); |
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207 | |
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208 | // Loop over major shell weight points |
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209 | for(int i=0; i< (int)weights_length.size(); i++) { |
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210 | dp.length = weights_length[i].value; |
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211 | for(int k=0; k< (int)weights_radius.size(); k++) { |
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212 | dp.radius = weights_radius[k].value; |
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213 | //Note: output of "DiamCyl(dp.length,dp.radius)" is DIAMETER. |
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214 | sum +=weights_length[i].weight |
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215 | * weights_radius[k].weight*DiamCyl(dp.length,dp.radius)/2.0; |
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216 | norm += weights_length[i].weight* weights_radius[k].weight; |
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217 | } |
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218 | } |
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219 | if (norm != 0){ |
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220 | //return the averaged value |
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221 | rad_out = sum/norm;} |
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222 | else{ |
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223 | //return normal value |
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224 | //Note: output of "DiamCyl(dp.length,dp.radius)" is DIAMETER. |
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225 | rad_out = DiamCyl(dp.length,dp.radius)/2.0;} |
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226 | |
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227 | return rad_out; |
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228 | } |
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229 | // Testing code |
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230 | int main(void) |
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231 | { |
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232 | CylinderModel c = CylinderModel(); |
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233 | |
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234 | printf("Length = %g\n", c.length()); |
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235 | printf("I(Qx=%g,Qy=%g) = %g\n", 0.001, 0.001, c(0.001, 0.001)); |
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236 | printf("I(Q=%g) = %g\n", 0.001, c(0.001)); |
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237 | c.radius.dispersion = new GaussianDispersion(); |
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238 | c.radius.dispersion->npts = 100; |
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239 | c.radius.dispersion->width = 5; |
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240 | |
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241 | //c.length.dispersion = GaussianDispersion(); |
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242 | //c.length.dispersion.npts = 20; |
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243 | //c.length.dispersion.width = 65; |
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244 | |
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245 | printf("I(Q=%g) = %g\n", 0.001, c(0.001)); |
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246 | c.scale = 10.0; |
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247 | printf("I(Q=%g) = %g\n", 0.001, c(0.001)); |
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248 | printf("I(Qx=%g, Qy=%g) = %g\n", 0.001, 0.001, c(0.001, 0.001)); |
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249 | printf("I(Q=%g, Phi=%g) = %g\n", 0.00447, .7854, c.evaluate_rphi(sqrt(0.00002), .7854)); |
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250 | |
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251 | // Average over phi at theta=90 deg |
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252 | c.cyl_theta = 1.57; |
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253 | double values_th[100]; |
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254 | double values[100]; |
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255 | double weights[100]; |
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256 | double pi = acos(-1.0); |
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257 | printf("pi=%g\n", pi); |
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258 | for(int i=0; i<100; i++){ |
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259 | values[i] = (float)i*2.0*pi/99.0; |
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260 | values_th[i] = (float)i*pi/99.0; |
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261 | weights[i] = 1.0; |
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262 | } |
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263 | //c.radius.dispersion->width = 0; |
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264 | c.cyl_phi.dispersion = new ArrayDispersion(); |
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265 | c.cyl_theta.dispersion = new ArrayDispersion(); |
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266 | (*c.cyl_phi.dispersion).set_weights(100, values, weights); |
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267 | (*c.cyl_theta.dispersion).set_weights(100, values_th, weights); |
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268 | |
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269 | double i_avg = c(0.01, 0.01); |
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270 | double i_1d = c(sqrt(0.0002)); |
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271 | |
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272 | printf("\nI(Qx=%g, Qy=%g) = %g\n", 0.01, 0.01, i_avg); |
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273 | printf("I(Q=%g) = %g\n", sqrt(0.0002), i_1d); |
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274 | printf("ratio %g %g\n", i_avg/i_1d, i_1d/i_avg); |
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275 | |
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276 | |
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277 | return 0; |
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278 | } |
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279 | |
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