[0d41aeed] | 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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