[5068697] | 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 | * TODO: add 2d |
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| 22 | */ |
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| 23 | |
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| 24 | #include <math.h> |
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| 25 | #include "models.hh" |
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| 26 | #include "parameters.hh" |
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| 27 | #include <stdio.h> |
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| 28 | using namespace std; |
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| 29 | |
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| 30 | extern "C" { |
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| 31 | #include "libCylinder.h" |
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| 32 | #include "flexible_cylinder.h" |
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| 33 | } |
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| 34 | |
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| 35 | FlexibleCylinderModel :: FlexibleCylinderModel() { |
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| 36 | scale = Parameter(1.0); |
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| 37 | length = Parameter(1000.0, true); |
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| 38 | length.set_min(0.0); |
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| 39 | kuhn_length = Parameter(100.0, true); |
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| 40 | kuhn_length.set_min(0.0); |
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| 41 | radius = Parameter(20.0, true); |
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| 42 | radius.set_min(0.0); |
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| 43 | contrast = Parameter(5.3e-6); |
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| 44 | background = Parameter(0.0001); |
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| 45 | axis_theta = Parameter(0.0, true); |
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| 46 | axis_phi = Parameter(0.0, true); |
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| 47 | } |
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| 48 | |
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| 49 | /** |
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| 50 | * Function to evaluate 1D scattering function |
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| 51 | * The NIST IGOR library is used for the actual calculation. |
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| 52 | * @param q: q-value |
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| 53 | * @return: function value |
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| 54 | */ |
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| 55 | double FlexibleCylinderModel :: operator()(double q) { |
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| 56 | double dp[5]; |
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| 57 | |
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| 58 | // Fill parameter array for IGOR library |
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| 59 | // Add the background after averaging |
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| 60 | dp[0] = scale(); |
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| 61 | dp[1] = length(); |
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| 62 | dp[2] = kuhn_length(); |
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| 63 | dp[3] = radius(); |
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| 64 | dp[4] = contrast(); |
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| 65 | dp[5] = background(); |
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| 66 | |
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| 67 | // Get the dispersion points for the length |
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| 68 | vector<WeightPoint> weights_length; |
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| 69 | length.get_weights(weights_length); |
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| 70 | |
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| 71 | // Get the dispersion points for the radius |
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| 72 | vector<WeightPoint> weights_radius; |
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| 73 | radius.get_weights(weights_radius); |
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| 74 | |
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| 75 | // Perform the computation, with all weight points |
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| 76 | double sum = 0.0; |
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| 77 | double norm = 0.0; |
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| 78 | |
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| 79 | // Loop over semi axis A weight points |
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| 80 | for(int i=0; i< (int)weights_length.size(); i++) { |
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| 81 | dp[1] = weights_length[i].value; |
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| 82 | |
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| 83 | // Loop over semi axis B weight points |
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| 84 | for(int j=0; j< (int)weights_radius.size(); j++) { |
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| 85 | dp[2] = weights_radius[j].value; |
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| 86 | |
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| 87 | sum += weights_length[i].weight |
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| 88 | * weights_radius[j].weight * FlexExclVolCyl(dp, q); |
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| 89 | norm += weights_length[i].weight |
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| 90 | * weights_radius[j].weight; |
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| 91 | } |
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| 92 | } |
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| 93 | return sum/norm + background(); |
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| 94 | } |
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| 95 | |
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| 96 | /** |
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| 97 | * Function to evaluate 2D scattering function |
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| 98 | * @param q_x: value of Q along x |
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| 99 | * @param q_y: value of Q along y |
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| 100 | * @return: function value |
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| 101 | */ |
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| 102 | double FlexibleCylinderModel :: operator()(double qx, double qy) { |
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| 103 | FlexibleCylinderParameters dp; |
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| 104 | // Fill parameter array |
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| 105 | dp.scale = scale(); |
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| 106 | dp.length = length(); |
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| 107 | dp.kuhn_length= kuhn_length(); |
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| 108 | dp.radius = radius(); |
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| 109 | dp.contrast = contrast(); |
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| 110 | dp.background = background(); |
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| 111 | dp.axis_theta = axis_theta(); |
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| 112 | dp.axis_phi = axis_phi(); |
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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_length; |
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| 116 | length.get_weights(weights_length); |
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| 117 | |
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| 118 | // Get the dispersion points for the radius |
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| 119 | vector<WeightPoint> weights_radius; |
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| 120 | radius.get_weights(weights_radius); |
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| 121 | |
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| 122 | // Get angular averaging for theta |
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| 123 | vector<WeightPoint> weights_theta; |
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| 124 | axis_theta.get_weights(weights_theta); |
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| 125 | |
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| 126 | // Get angular averaging for phi |
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| 127 | vector<WeightPoint> weights_phi; |
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| 128 | axis_phi.get_weights(weights_phi); |
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| 129 | |
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| 130 | // Perform the computation, with all weight points |
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| 131 | double sum = 0.0; |
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| 132 | double norm = 0.0; |
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| 133 | |
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| 134 | // Loop over length weight points |
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| 135 | for(int i=0; i< (int)weights_length.size(); i++) { |
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| 136 | dp.length = weights_length[i].value; |
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| 137 | |
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| 138 | // Loop over radius weight points |
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| 139 | for(int j=0; j< (int)weights_radius.size(); j++) { |
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| 140 | dp.radius = weights_radius[j].value; |
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| 141 | |
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| 142 | // Average over theta distribution |
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| 143 | for(int k=0; k< (int)weights_theta.size(); k++) { |
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| 144 | dp.axis_theta = weights_theta[k].value; |
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| 145 | |
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| 146 | // Average over phi distribution |
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| 147 | for(int l=0; l <(int)weights_phi.size(); l++) { |
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| 148 | dp.axis_phi = weights_phi[l].value; |
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| 149 | |
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| 150 | double _ptvalue = weights_length[i].weight |
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| 151 | * weights_radius[j].weight |
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| 152 | * weights_theta[k].weight |
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| 153 | * weights_phi[l].weight |
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| 154 | * flexible_cylinder_analytical_2DXY(&dp, qx, qy); |
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| 155 | if (weights_theta.size()>1) { |
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| 156 | _ptvalue *= sin(weights_theta[k].value); |
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| 157 | } |
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| 158 | sum += _ptvalue; |
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| 159 | |
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| 160 | norm += weights_length[i].weight |
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| 161 | * weights_radius[j].weight |
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| 162 | * weights_theta[k].weight |
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| 163 | * weights_phi[l].weight; |
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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 | // Averaging in theta needs an extra normalization |
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| 169 | // factor to account for the sin(theta) term in the |
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| 170 | // integration (see documentation). |
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| 171 | if (weights_theta.size()>1) norm = norm / asin(1.0); |
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| 172 | return sum/norm + background(); |
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| 173 | } |
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| 174 | |
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| 175 | /** |
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| 176 | * Function to evaluate 2D scattering function |
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| 177 | * @param pars: parameters of the triaxial ellipsoid |
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| 178 | * @param q: q-value |
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| 179 | * @param phi: angle phi |
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| 180 | * @return: function value |
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| 181 | */ |
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| 182 | double FlexibleCylinderModel :: evaluate_rphi(double q, double phi) { |
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| 183 | double qx = q*cos(phi); |
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| 184 | double qy = q*sin(phi); |
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| 185 | return (*this).operator()(qx, qy); |
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| 186 | } |
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