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 | #include <iostream> |
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26 | using namespace std; |
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27 | #include "micelleSphCore.h" |
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28 | |
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29 | extern "C" { |
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30 | #include "libSphere.h" |
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31 | } |
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32 | |
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33 | |
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34 | MicelleSphCoreModel :: MicelleSphCoreModel() { |
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35 | scale = Parameter(1.0); |
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36 | ndensity = Parameter(8.94e15); |
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37 | ndensity.set_min(0.0); |
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38 | v_core = Parameter(62624.0); |
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39 | v_core.set_min(0.0); |
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40 | v_corona = Parameter(61940.0); |
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41 | v_corona.set_min(0.0); |
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42 | rho_solv = Parameter(6.4e-6); |
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43 | rho_core = Parameter(3.4e-7); |
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44 | rho_corona = Parameter(8.0e-7); |
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45 | radius_core = Parameter(45.0, true); |
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46 | radius_core.set_min(0.0); |
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47 | radius_gyr = Parameter(20.0, true); |
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48 | radius_gyr.set_min(0.0); |
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49 | d_penetration = Parameter(1.0); |
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50 | d_penetration.set_min(0.0); |
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51 | n_aggreg = Parameter(6.0); |
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52 | n_aggreg.set_min(1.0); |
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53 | background = Parameter(0.0); |
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54 | } |
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55 | |
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56 | |
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57 | /** |
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58 | * Function to evaluate 1D scattering function |
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59 | * @param q: q-value |
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60 | * @return: function value |
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61 | */ |
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62 | double MicelleSphCoreModel :: operator()(double q) { |
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63 | double dp[12]; |
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64 | |
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65 | // Fill parameter array |
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66 | // Add the background after averaging |
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67 | dp[0] = scale(); |
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68 | dp[1] = ndensity(); |
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69 | dp[2] = v_core(); |
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70 | dp[3] = v_corona(); |
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71 | dp[4] = rho_solv(); |
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72 | dp[5] = rho_core(); |
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73 | dp[6] = rho_corona(); |
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74 | dp[7] = radius_core(); |
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75 | dp[8] = radius_gyr(); |
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76 | dp[9] = d_penetration(); |
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77 | dp[10] = n_aggreg(); |
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78 | dp[11] = 0.0; |
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79 | |
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80 | |
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81 | // Get the dispersion points for the core radius |
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82 | vector<WeightPoint> weights_rcore; |
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83 | radius_core.get_weights(weights_rcore); |
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84 | |
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85 | // Get the dispersion points for the gyration radius |
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86 | vector<WeightPoint> weights_rgyr; |
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87 | radius_gyr.get_weights(weights_rgyr); |
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88 | |
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89 | // Perform the computation, with all weight points |
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90 | double sum = 0.0; |
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91 | double norm = 0.0; |
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92 | double vol = 0.0; |
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93 | double vol_micelle = 0.0; |
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94 | |
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95 | // Loop over core radius weight points |
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96 | for(int i=0; i< (int)weights_rcore.size(); i++) { |
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97 | |
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98 | dp[7] = weights_rcore[i].value; |
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99 | |
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100 | // Loop over gyration radius weight points |
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101 | for(int j=0; j< (int)weights_rgyr.size(); j++) { |
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102 | |
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103 | dp[8] = weights_rgyr[j].value; |
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104 | |
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105 | //cout << "\n loop i,j = " << i << " " << j; |
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106 | //cout << "\n radius_core: value weight = " << weights_rcore[i].value << " " << weights_rcore[i].weight; |
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107 | //cout << "\n radius_gyr: value weight = " << weights_rgyr[j].value << " " << weights_rgyr[j].weight; |
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108 | //cout << "\n"; |
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109 | |
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110 | vol_micelle = pow(weights_rcore[i].value+weights_rgyr[j].value,3); |
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111 | |
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112 | //Un-normalize SphereForm by volume |
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113 | sum += weights_rcore[i].weight * weights_rgyr[j].weight * |
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114 | MicelleSphericalCore(dp, q) * |
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115 | vol_micelle; |
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116 | |
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117 | //Find average volume |
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118 | vol += weights_rcore[i].weight * weights_rgyr[j].weight * vol_micelle; |
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119 | |
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120 | norm += weights_rcore[i].weight * weights_rgyr[j].weight; |
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121 | } |
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122 | |
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123 | } |
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124 | |
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125 | if (vol != 0.0 && norm != 0.0) { |
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126 | //Re-normalize by avg volume |
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127 | sum = sum/(vol/norm);} |
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128 | |
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129 | return sum/norm + background(); |
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130 | |
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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 | * Function to evaluate 2D scattering function |
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136 | * @param q_x: value of Q along x |
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137 | * @param q_y: value of Q along y |
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138 | * @return: function value |
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139 | */ |
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140 | double MicelleSphCoreModel :: operator()(double qx, double qy) { |
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141 | double q = sqrt(qx*qx + qy*qy); |
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142 | return (*this).operator()(q); |
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143 | } |
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144 | |
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145 | |
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146 | /** |
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147 | * Function to evaluate 2D scattering function |
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148 | * @param pars: parameters of the model |
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149 | * @param q: q-value |
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150 | * @param phi: angle phi |
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151 | * @return: function value |
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152 | */ |
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153 | double MicelleSphCoreModel :: evaluate_rphi(double q, double phi) { |
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154 | return (*this).operator()(q); |
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155 | } |
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156 | |
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157 | |
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158 | /** |
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159 | * Function to calculate effective radius |
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160 | * @return: effective radius value |
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161 | */ |
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162 | double MicelleSphCoreModel :: calculate_ER() { |
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163 | return 1.0; |
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164 | } |
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165 | |
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166 | |
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167 | /** |
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168 | * Function to calculate particle volume/total volume for shape models: |
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169 | * Most case returns 1 but for example for the vesicle model it is |
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170 | * (total volume - core volume)/total volume |
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171 | * (< 1 depending on the thickness). |
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172 | * @return: effective radius value |
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173 | */ |
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174 | double MicelleSphCoreModel :: calculate_VR() { |
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175 | return 1.0; |
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176 | } |
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