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50 | <h1>Source code for sas.pr.distance_explorer</h1><div class="highlight"><pre> |
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51 | <span class="c">################################################################################</span> |
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52 | <span class="c">#This software was developed by the University of Tennessee as part of the</span> |
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53 | <span class="c">#Distributed Data Analysis of Neutron Scattering Experiments (DANSE)</span> |
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54 | <span class="c">#project funded by the US National Science Foundation. </span> |
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55 | <span class="c">#</span> |
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56 | <span class="c">#See the license text in license.txt</span> |
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57 | <span class="c">#</span> |
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58 | <span class="c">#copyright 2009, University of Tennessee</span> |
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59 | <span class="c">################################################################################</span> |
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60 | |
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61 | <span class="sd">"""</span> |
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62 | <span class="sd">Module to explore the P(r) inversion results for a range</span> |
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63 | <span class="sd">of D_max value. User picks a number of points and a range of</span> |
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64 | <span class="sd">distances, then get a series of outputs as a function of D_max</span> |
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65 | <span class="sd">over that range.</span> |
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66 | <span class="sd">"""</span> |
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67 | <span class="kn">import</span> <span class="nn">sys</span> |
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68 | |
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69 | |
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70 | <span class="k">class</span> <span class="nc">Results</span><span class="p">:</span> |
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71 | <div class="viewcode-block" id="Results"><a class="viewcode-back" href="../../../dev/api/sas.pr.html#sas.pr.distance_explorer.Results">[docs]</a> <span class="sd">"""</span> |
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72 | <span class="sd"> Class to hold the inversion output parameters</span> |
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73 | <span class="sd"> as a function of D_max</span> |
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74 | <span class="sd"> """</span> |
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75 | <span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span> |
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76 | <span class="sd">"""</span> |
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77 | <span class="sd"> Initialization. Create empty arrays</span> |
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78 | <span class="sd"> and dictionary of labels.</span> |
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79 | <span class="sd"> """</span> |
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80 | <span class="c"># Array of output for each inversion</span> |
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81 | <span class="bp">self</span><span class="o">.</span><span class="n">chi2</span> <span class="o">=</span> <span class="p">[]</span> |
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82 | <span class="bp">self</span><span class="o">.</span><span class="n">osc</span> <span class="o">=</span> <span class="p">[]</span> |
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83 | <span class="bp">self</span><span class="o">.</span><span class="n">pos</span> <span class="o">=</span> <span class="p">[]</span> |
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84 | <span class="bp">self</span><span class="o">.</span><span class="n">pos_err</span> <span class="o">=</span> <span class="p">[]</span> |
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85 | <span class="bp">self</span><span class="o">.</span><span class="n">rg</span> <span class="o">=</span> <span class="p">[]</span> |
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86 | <span class="bp">self</span><span class="o">.</span><span class="n">iq0</span> <span class="o">=</span> <span class="p">[]</span> |
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87 | <span class="bp">self</span><span class="o">.</span><span class="n">bck</span> <span class="o">=</span> <span class="p">[]</span> |
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88 | <span class="bp">self</span><span class="o">.</span><span class="n">d_max</span> <span class="o">=</span> <span class="p">[]</span> |
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89 | <span class="c">## List of errors found during the last exploration</span> |
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90 | <span class="bp">self</span><span class="o">.</span><span class="n">errors</span> <span class="o">=</span> <span class="p">[]</span> |
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91 | |
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92 | |
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93 | <span class="k">class</span> <span class="nc">DistExplorer</span><span class="p">(</span><span class="nb">object</span><span class="p">):</span></div> |
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94 | <div class="viewcode-block" id="DistExplorer"><a class="viewcode-back" href="../../../dev/api/sas.pr.html#sas.pr.distance_explorer.DistExplorer">[docs]</a> <span class="sd">"""</span> |
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95 | <span class="sd"> The explorer class</span> |
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96 | <span class="sd"> """</span> |
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97 | |
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98 | <span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">pr_state</span><span class="p">):</span> |
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99 | <span class="sd">"""</span> |
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100 | <span class="sd"> Initialization.</span> |
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101 | <span class="sd"> </span> |
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102 | <span class="sd"> :param pr_state: sas.pr.invertor.Invertor object</span> |
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103 | <span class="sd"> </span> |
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104 | <span class="sd"> """</span> |
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105 | <span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span> <span class="o">=</span> <span class="n">pr_state</span> |
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106 | <span class="bp">self</span><span class="o">.</span><span class="n">_default_min</span> <span class="o">=</span> <span class="mf">0.8</span> <span class="o">*</span> <span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">d_max</span> |
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107 | <span class="bp">self</span><span class="o">.</span><span class="n">_default_max</span> <span class="o">=</span> <span class="mf">1.2</span> <span class="o">*</span> <span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">d_max</span> |
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108 | |
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109 | <span class="k">def</span> <span class="nf">__call__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">dmin</span><span class="o">=</span><span class="bp">None</span><span class="p">,</span> <span class="n">dmax</span><span class="o">=</span><span class="bp">None</span><span class="p">,</span> <span class="n">npts</span><span class="o">=</span><span class="mi">10</span><span class="p">):</span> |
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110 | <span class="sd">"""</span> |
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111 | <span class="sd"> Compute the outputs as a function of D_max.</span> |
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112 | <span class="sd"> </span> |
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113 | <span class="sd"> :param dmin: minimum value for D_max</span> |
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114 | <span class="sd"> :param dmax: maximum value for D_max</span> |
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115 | <span class="sd"> :param npts: number of points for D_max</span> |
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116 | <span class="sd"> </span> |
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117 | <span class="sd"> """</span> |
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118 | <span class="c"># Take care of the defaults if needed</span> |
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119 | <span class="k">if</span> <span class="n">dmin</span> <span class="ow">is</span> <span class="bp">None</span><span class="p">:</span> |
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120 | <span class="n">dmin</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">_default_min</span> |
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121 | |
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122 | <span class="k">if</span> <span class="n">dmax</span> <span class="ow">is</span> <span class="bp">None</span><span class="p">:</span> |
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123 | <span class="n">dmax</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">_default_max</span> |
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124 | |
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125 | <span class="c"># Results object to store the computation outputs.</span> |
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126 | <span class="n">results</span> <span class="o">=</span> <span class="n">Results</span><span class="p">()</span> |
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127 | |
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128 | <span class="c"># Loop over d_max values</span> |
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129 | <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">npts</span><span class="p">):</span> |
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130 | <span class="n">d</span> <span class="o">=</span> <span class="n">dmin</span> <span class="o">+</span> <span class="n">i</span> <span class="o">*</span> <span class="p">(</span><span class="n">dmax</span> <span class="o">-</span> <span class="n">dmin</span><span class="p">)</span> <span class="o">/</span> <span class="p">(</span><span class="n">npts</span> <span class="o">-</span> <span class="mf">1.0</span><span class="p">)</span> |
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131 | <span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">d_max</span> <span class="o">=</span> <span class="n">d</span> |
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132 | <span class="k">try</span><span class="p">:</span> |
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133 | <span class="n">out</span><span class="p">,</span> <span class="n">cov</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">invert</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">nfunc</span><span class="p">)</span> |
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134 | |
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135 | <span class="c"># Store results</span> |
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136 | <span class="n">iq0</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">iq0</span><span class="p">(</span><span class="n">out</span><span class="p">)</span> |
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137 | <span class="n">rg</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">rg</span><span class="p">(</span><span class="n">out</span><span class="p">)</span> |
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138 | <span class="n">pos</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">get_positive</span><span class="p">(</span><span class="n">out</span><span class="p">)</span> |
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139 | <span class="n">pos_err</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">get_pos_err</span><span class="p">(</span><span class="n">out</span><span class="p">,</span> <span class="n">cov</span><span class="p">)</span> |
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140 | <span class="n">osc</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">oscillations</span><span class="p">(</span><span class="n">out</span><span class="p">)</span> |
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141 | |
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142 | <span class="n">results</span><span class="o">.</span><span class="n">d_max</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">d_max</span><span class="p">)</span> |
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143 | <span class="n">results</span><span class="o">.</span><span class="n">bck</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">background</span><span class="p">)</span> |
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144 | <span class="n">results</span><span class="o">.</span><span class="n">chi2</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">pr_state</span><span class="o">.</span><span class="n">chi2</span><span class="p">)</span> |
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145 | <span class="n">results</span><span class="o">.</span><span class="n">iq0</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">iq0</span><span class="p">)</span> |
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146 | <span class="n">results</span><span class="o">.</span><span class="n">rg</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">rg</span><span class="p">)</span> |
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147 | <span class="n">results</span><span class="o">.</span><span class="n">pos</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">pos</span><span class="p">)</span> |
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148 | <span class="n">results</span><span class="o">.</span><span class="n">pos_err</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">pos_err</span><span class="p">)</span> |
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149 | <span class="n">results</span><span class="o">.</span><span class="n">osc</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">osc</span><span class="p">)</span> |
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150 | <span class="k">except</span><span class="p">:</span> |
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151 | <span class="c"># This inversion failed, skip this D_max value</span> |
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152 | <span class="n">msg</span> <span class="o">=</span> <span class="s">"ExploreDialog: inversion failed for "</span> |
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153 | <span class="n">msg</span> <span class="o">+=</span> <span class="s">"D_max=</span><span class="si">%s</span><span class="se">\n</span><span class="s"> </span><span class="si">%s</span><span class="s">"</span> <span class="o">%</span> <span class="p">(</span><span class="nb">str</span><span class="p">(</span><span class="n">d</span><span class="p">),</span> <span class="n">sys</span><span class="o">.</span><span class="n">exc_value</span><span class="p">)</span> |
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154 | <span class="n">results</span><span class="o">.</span><span class="n">errors</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">msg</span><span class="p">)</span> |
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155 | |
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156 | <span class="k">return</span> <span class="n">results</span> |
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