[0f5bc9f] | 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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[011e0e4] | 26 | #include "core_shell.h" |
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[0f5bc9f] | 27 | |
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| 28 | extern "C" { |
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[011e0e4] | 29 | #include "libSphere.h" |
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[0f5bc9f] | 30 | } |
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| 31 | |
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[011e0e4] | 32 | typedef struct { |
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| 33 | double scale; |
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| 34 | double radius; |
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| 35 | double thickness; |
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| 36 | double core_sld; |
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| 37 | double shell_sld; |
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| 38 | double solvent_sld; |
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| 39 | double background; |
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| 40 | } CoreShellParameters; |
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| 41 | |
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[0f5bc9f] | 42 | CoreShellModel :: CoreShellModel() { |
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[011e0e4] | 43 | scale = Parameter(1.0); |
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| 44 | radius = Parameter(60.0, true); |
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| 45 | radius.set_min(0.0); |
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| 46 | thickness = Parameter(10.0, true); |
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| 47 | thickness.set_min(0.0); |
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| 48 | core_sld = Parameter(1.e-6); |
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| 49 | shell_sld = Parameter(2.e-6); |
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| 50 | solvent_sld = Parameter(3.e-6); |
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| 51 | background = Parameter(0.0); |
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[0f5bc9f] | 52 | } |
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| 53 | |
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| 54 | /** |
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| 55 | * Function to evaluate 1D scattering function |
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| 56 | * The NIST IGOR library is used for the actual calculation. |
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| 57 | * @param q: q-value |
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| 58 | * @return: function value |
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| 59 | */ |
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| 60 | double CoreShellModel :: operator()(double q) { |
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[011e0e4] | 61 | double dp[7]; |
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| 62 | |
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| 63 | // Fill parameter array for IGOR library |
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| 64 | // Add the background after averaging |
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| 65 | |
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| 66 | dp[0] = scale(); |
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| 67 | dp[1] = radius(); |
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| 68 | dp[2] = thickness(); |
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| 69 | dp[3] = core_sld(); |
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| 70 | dp[4] = shell_sld(); |
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| 71 | dp[5] = solvent_sld(); |
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| 72 | dp[6] = 0.0; |
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| 73 | |
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| 74 | |
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| 75 | // Get the dispersion points for the radius |
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| 76 | vector<WeightPoint> weights_rad; |
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| 77 | radius.get_weights(weights_rad); |
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| 78 | |
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| 79 | // Get the dispersion points for the thickness |
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| 80 | vector<WeightPoint> weights_thick; |
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| 81 | thickness.get_weights(weights_thick); |
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| 82 | |
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| 83 | // Perform the computation, with all weight points |
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| 84 | double sum = 0.0; |
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| 85 | double norm = 0.0; |
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| 86 | double vol = 0.0; |
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| 87 | |
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| 88 | // Loop over radius weight points |
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| 89 | for(size_t i=0; i<weights_rad.size(); i++) { |
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| 90 | dp[1] = weights_rad[i].value; |
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| 91 | |
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| 92 | // Loop over thickness weight points |
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| 93 | for(size_t j=0; j<weights_thick.size(); j++) { |
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| 94 | dp[2] = weights_thick[j].value; |
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| 95 | //Un-normalize SphereForm by volume |
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| 96 | sum += weights_rad[i].weight |
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| 97 | * weights_thick[j].weight * CoreShellForm(dp, q)* pow(weights_rad[i].value+weights_thick[j].value,3); |
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| 98 | |
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| 99 | //Find average volume |
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| 100 | vol += weights_rad[i].weight * weights_thick[j].weight |
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| 101 | * pow(weights_rad[i].value+weights_thick[j].value,3); |
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| 102 | norm += weights_rad[i].weight |
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| 103 | * weights_thick[j].weight; |
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| 104 | } |
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| 105 | } |
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| 106 | |
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| 107 | if (vol != 0.0 && norm != 0.0) { |
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| 108 | //Re-normalize by avg volume |
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| 109 | sum = sum/(vol/norm);} |
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| 110 | |
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| 111 | return sum/norm + background(); |
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[0f5bc9f] | 112 | } |
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| 113 | |
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| 114 | /** |
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| 115 | * Function to evaluate 2D scattering function |
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| 116 | * @param q_x: value of Q along x |
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| 117 | * @param q_y: value of Q along y |
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| 118 | * @return: function value |
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| 119 | */ |
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| 120 | double CoreShellModel :: operator()(double qx, double qy) { |
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[011e0e4] | 121 | double q = sqrt(qx*qx + qy*qy); |
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| 122 | return (*this).operator()(q); |
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[0f5bc9f] | 123 | } |
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| 124 | |
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| 125 | /** |
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| 126 | * Function to evaluate 2D scattering function |
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| 127 | * @param pars: parameters of the sphere |
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| 128 | * @param q: q-value |
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| 129 | * @param phi: angle phi |
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| 130 | * @return: function value |
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| 131 | */ |
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| 132 | double CoreShellModel :: evaluate_rphi(double q, double phi) { |
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[011e0e4] | 133 | return (*this).operator()(q); |
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[0f5bc9f] | 134 | } |
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[5eb9154] | 135 | /** |
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| 136 | * Function to calculate effective radius |
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| 137 | * @return: effective radius value |
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| 138 | */ |
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| 139 | double CoreShellModel :: calculate_ER() { |
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[011e0e4] | 140 | CoreShellParameters dp; |
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| 141 | |
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| 142 | dp.radius = radius(); |
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| 143 | dp.thickness = thickness(); |
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| 144 | |
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| 145 | double rad_out = 0.0; |
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| 146 | |
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| 147 | // Perform the computation, with all weight points |
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| 148 | double sum = 0.0; |
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| 149 | double norm = 0.0; |
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| 150 | |
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| 151 | |
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| 152 | // Get the dispersion points for the major shell |
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| 153 | vector<WeightPoint> weights_thickness; |
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| 154 | thickness.get_weights(weights_thickness); |
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| 155 | |
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| 156 | // Get the dispersion points for the minor shell |
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| 157 | vector<WeightPoint> weights_radius ; |
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| 158 | radius.get_weights(weights_radius); |
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| 159 | |
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| 160 | // Loop over major shell weight points |
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| 161 | for(int j=0; j< (int)weights_thickness.size(); j++) { |
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| 162 | dp.thickness = weights_thickness[j].value; |
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| 163 | for(int k=0; k< (int)weights_radius.size(); k++) { |
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| 164 | dp.radius = weights_radius[k].value; |
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| 165 | sum += weights_thickness[j].weight |
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| 166 | * weights_radius[k].weight*(dp.radius+dp.thickness); |
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| 167 | norm += weights_thickness[j].weight* weights_radius[k].weight; |
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| 168 | } |
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| 169 | } |
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| 170 | if (norm != 0){ |
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| 171 | //return the averaged value |
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| 172 | rad_out = sum/norm;} |
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| 173 | else{ |
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| 174 | //return normal value |
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| 175 | rad_out = (dp.radius+dp.thickness);} |
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| 176 | |
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| 177 | return rad_out; |
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[5eb9154] | 178 | } |
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[e08bd5b] | 179 | double CoreShellModel :: calculate_VR() { |
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| 180 | return 1.0; |
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| 181 | } |
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