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| 51 | <h1>Source code for sas.models.OnionExpShellModel</h1><div class="highlight"><pre> |
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| 52 | |
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| 53 | <span class="kn">from</span> <span class="nn">sas.models.BaseComponent</span> <span class="kn">import</span> <span class="n">BaseComponent</span> |
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| 54 | <span class="kn">from</span> <span class="nn">sas.models.OnionModel</span> <span class="kn">import</span> <span class="n">OnionModel</span> |
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| 55 | <span class="kn">import</span> <span class="nn">copy</span> |
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| 56 | <span class="n">max_nshells</span> <span class="o">=</span> <span class="mi">10</span> |
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| 57 | <div class="viewcode-block" id="OnionExpShellModel"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.OnionExpShellModel.OnionExpShellModel">[docs]</a><span class="k">class</span> <span class="nc">OnionExpShellModel</span><span class="p">(</span><span class="n">BaseComponent</span><span class="p">):</span> |
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| 58 | <span class="sd">"""</span> |
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| 59 | <span class="sd"> This multi-model is based on CoreMultiShellModel with exponential </span> |
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| 60 | <span class="sd"> func shells and provides the capability</span> |
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| 61 | <span class="sd"> of changing the number of shells between 1 and 10.</span> |
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| 62 | <span class="sd"> """</span> |
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| 63 | <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">n_shells</span><span class="o">=</span><span class="mi">1</span><span class="p">):</span> |
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| 64 | <span class="n">BaseComponent</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> |
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| 65 | <span class="sd">"""</span> |
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| 66 | <span class="sd"> :param n_shells: number of shells in the model, </span> |
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| 67 | <span class="sd"> assumes 1<= n_shells <=10.</span> |
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| 68 | <span class="sd"> """</span> |
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| 69 | |
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| 70 | <span class="c">## Setting model name model description</span> |
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| 71 | <span class="bp">self</span><span class="o">.</span><span class="n">description</span><span class="o">=</span><span class="s">""</span> |
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| 72 | <span class="n">model</span> <span class="o">=</span> <span class="n">OnionModel</span><span class="p">()</span> |
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| 73 | <span class="bp">self</span><span class="o">.</span><span class="n">model</span> <span class="o">=</span> <span class="n">model</span> |
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| 74 | <span class="bp">self</span><span class="o">.</span><span class="n">name</span> <span class="o">=</span> <span class="s">"OnionExpShellModel"</span> |
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| 75 | <span class="bp">self</span><span class="o">.</span><span class="n">description</span><span class="o">=</span><span class="n">model</span><span class="o">.</span><span class="n">description</span> |
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| 76 | <span class="bp">self</span><span class="o">.</span><span class="n">n_shells</span> <span class="o">=</span> <span class="n">n_shells</span> |
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| 77 | <span class="c">## Define parameters</span> |
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| 78 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span> <span class="o">=</span> <span class="p">{}</span> |
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| 79 | |
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| 80 | <span class="c">## Parameter details [units, min, max]</span> |
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| 81 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span> <span class="o">=</span> <span class="p">{}</span> |
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| 82 | |
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| 83 | <span class="c">## dispersion</span> |
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| 84 | <span class="bp">self</span><span class="o">.</span><span class="n">_set_dispersion</span><span class="p">()</span> |
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| 85 | <span class="c">## Define parameters</span> |
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| 86 | <span class="bp">self</span><span class="o">.</span><span class="n">_set_params</span><span class="p">()</span> |
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| 87 | |
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| 88 | <span class="c">## Parameter details [units, min, max]</span> |
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| 89 | <span class="bp">self</span><span class="o">.</span><span class="n">_set_details</span><span class="p">()</span> |
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| 90 | |
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| 91 | <span class="c">#list of parameter that can be fitted</span> |
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| 92 | <span class="bp">self</span><span class="o">.</span><span class="n">_set_fixed_params</span><span class="p">()</span> |
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| 93 | <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'n_shells'</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">n_shells</span> |
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| 94 | <span class="c">## functional multiplicity info of the model</span> |
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| 95 | <span class="c"># [int(maximum no. of functionality),"str(Titl),</span> |
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| 96 | <span class="c"># [str(name of function0),...], [str(x-asix name of sld),...]]</span> |
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| 97 | <span class="bp">self</span><span class="o">.</span><span class="n">multiplicity_info</span> <span class="o">=</span> <span class="p">[</span><span class="n">max_nshells</span><span class="p">,</span><span class="s">"No. of Shells:"</span><span class="p">,[],[</span><span class="s">'Radius'</span><span class="p">]]</span> |
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| 98 | |
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| 99 | <span class="c">## parameters with orientation: can be removed since there is </span> |
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| 100 | <span class="c"># no orientational params</span> |
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| 101 | <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">orientation_params</span><span class="p">:</span> |
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| 102 | <span class="bp">self</span><span class="o">.</span><span class="n">orientation_params</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">item</span><span class="p">)</span> |
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| 103 | <span class="bp">self</span><span class="o">.</span><span class="n">getProfile</span><span class="p">()</span> |
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| 104 | <span class="k">def</span> <span class="nf">_clone</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">obj</span><span class="p">):</span> |
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| 105 | <span class="sd">"""</span> |
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| 106 | <span class="sd"> Internal utility function to copy the internal</span> |
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| 107 | <span class="sd"> data members to a fresh copy.</span> |
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| 108 | <span class="sd"> """</span> |
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| 109 | <span class="n">obj</span><span class="o">.</span><span class="n">params</span> <span class="o">=</span> <span class="n">copy</span><span class="o">.</span><span class="n">deepcopy</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">)</span> |
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| 110 | <span class="n">obj</span><span class="o">.</span><span class="n">description</span> <span class="o">=</span> <span class="n">copy</span><span class="o">.</span><span class="n">deepcopy</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">description</span><span class="p">)</span> |
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| 111 | <span class="n">obj</span><span class="o">.</span><span class="n">details</span> <span class="o">=</span> <span class="n">copy</span><span class="o">.</span><span class="n">deepcopy</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">)</span> |
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| 112 | <span class="n">obj</span><span class="o">.</span><span class="n">dispersion</span> <span class="o">=</span> <span class="n">copy</span><span class="o">.</span><span class="n">deepcopy</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">dispersion</span><span class="p">)</span> |
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| 113 | <span class="n">obj</span><span class="o">.</span><span class="n">model</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">clone</span><span class="p">()</span> |
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| 114 | |
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| 115 | <span class="k">return</span> <span class="n">obj</span> |
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| 116 | |
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| 117 | |
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| 118 | <span class="k">def</span> <span class="nf">_set_dispersion</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span> |
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| 119 | <span class="sd">"""</span> |
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| 120 | <span class="sd"> model dispersions</span> |
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| 121 | <span class="sd"> """</span> |
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| 122 | <span class="c">##set dispersion from model </span> |
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| 123 | <span class="k">for</span> <span class="n">name</span> <span class="p">,</span> <span class="n">value</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">dispersion</span><span class="o">.</span><span class="n">iteritems</span><span class="p">():</span> |
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| 124 | |
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| 125 | <span class="n">nshell</span> <span class="o">=</span> <span class="mi">0</span> |
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| 126 | <span class="k">if</span> <span class="n">name</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'_'</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span> <span class="o">==</span> <span class="s">'thick'</span><span class="p">:</span> |
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| 127 | <span class="k">while</span> <span class="n">nshell</span><span class="o"><</span><span class="bp">self</span><span class="o">.</span><span class="n">n_shells</span><span class="p">:</span> |
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| 128 | <span class="n">nshell</span> <span class="o">+=</span> <span class="mi">1</span> |
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| 129 | <span class="k">if</span> <span class="n">name</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'_'</span><span class="p">)[</span><span class="mi">1</span><span class="p">]</span> <span class="o">==</span> <span class="s">'shell</span><span class="si">%s</span><span class="s">'</span> <span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">nshell</span><span class="p">):</span> |
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| 130 | <span class="bp">self</span><span class="o">.</span><span class="n">dispersion</span><span class="p">[</span><span class="n">name</span><span class="p">]</span><span class="o">=</span> <span class="n">value</span> |
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| 131 | <span class="k">else</span><span class="p">:</span> |
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| 132 | <span class="k">continue</span> |
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| 133 | <span class="k">else</span><span class="p">:</span> |
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| 134 | <span class="bp">self</span><span class="o">.</span><span class="n">dispersion</span><span class="p">[</span><span class="n">name</span><span class="p">]</span><span class="o">=</span> <span class="n">value</span> |
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| 135 | |
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| 136 | |
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| 137 | <span class="k">def</span> <span class="nf">_set_params</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span> |
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| 138 | <span class="sd">"""</span> |
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| 139 | <span class="sd"> Concatenate the parameters of the model to create</span> |
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| 140 | <span class="sd"> this model parameters </span> |
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| 141 | <span class="sd"> """</span> |
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| 142 | <span class="c"># rearrange the parameters for the given # of shells</span> |
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| 143 | <span class="k">for</span> <span class="n">name</span> <span class="p">,</span> <span class="n">value</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">params</span><span class="o">.</span><span class="n">iteritems</span><span class="p">():</span> |
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| 144 | <span class="n">nshell</span> <span class="o">=</span> <span class="mi">0</span> |
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| 145 | <span class="n">pos</span> <span class="o">=</span> <span class="nb">len</span><span class="p">(</span><span class="n">name</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'_'</span><span class="p">))</span><span class="o">-</span><span class="mi">1</span> |
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| 146 | <span class="k">if</span> <span class="n">name</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'_'</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span> <span class="o">==</span> <span class="s">'func'</span><span class="p">:</span> |
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| 147 | <span class="k">continue</span> |
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| 148 | <span class="k">elif</span> <span class="n">name</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'_'</span><span class="p">)[</span><span class="n">pos</span><span class="p">][</span><span class="mi">0</span><span class="p">:</span><span class="mi">5</span><span class="p">]</span> <span class="o">==</span> <span class="s">'shell'</span><span class="p">:</span> |
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| 149 | <span class="k">while</span> <span class="n">nshell</span><span class="o"><</span><span class="bp">self</span><span class="o">.</span><span class="n">n_shells</span><span class="p">:</span> |
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| 150 | <span class="n">nshell</span> <span class="o">+=</span> <span class="mi">1</span> |
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| 151 | <span class="k">if</span> <span class="n">name</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'_'</span><span class="p">)[</span><span class="n">pos</span><span class="p">]</span> <span class="o">==</span> <span class="s">'shell</span><span class="si">%s</span><span class="s">'</span> <span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">nshell</span><span class="p">):</span> |
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| 152 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="n">name</span><span class="p">]</span><span class="o">=</span> <span class="n">value</span> |
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| 153 | <span class="k">continue</span> |
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| 154 | <span class="k">else</span><span class="p">:</span> |
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| 155 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="n">name</span><span class="p">]</span><span class="o">=</span> <span class="n">value</span> |
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| 156 | |
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| 157 | <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'n_shells'</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">n_shells</span> |
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| 158 | |
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| 159 | <span class="c"># set constrained values for the original model params</span> |
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| 160 | <span class="bp">self</span><span class="o">.</span><span class="n">_set_xtra_model_param</span><span class="p">()</span> |
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| 161 | |
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| 162 | <span class="k">def</span> <span class="nf">_set_details</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span> |
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| 163 | <span class="sd">"""</span> |
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| 164 | <span class="sd"> Concatenate details of the original model to create</span> |
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| 165 | <span class="sd"> this model details </span> |
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| 166 | <span class="sd"> """</span> |
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| 167 | <span class="k">for</span> <span class="n">name</span> <span class="p">,</span><span class="n">detail</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">details</span><span class="o">.</span><span class="n">iteritems</span><span class="p">():</span> |
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| 168 | <span class="k">if</span> <span class="n">name</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="o">.</span><span class="n">iterkeys</span><span class="p">():</span> |
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| 169 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">[</span><span class="n">name</span><span class="p">]</span><span class="o">=</span> <span class="n">detail</span> |
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| 170 | |
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| 171 | |
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| 172 | <span class="k">def</span> <span class="nf">_set_xtra_model_param</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span> |
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| 173 | <span class="sd">"""</span> |
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| 174 | <span class="sd"> Set params of original model that are hidden from this model</span> |
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| 175 | <span class="sd"> """</span> |
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| 176 | <span class="c"># look for the model parameters that are not in param list</span> |
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| 177 | <span class="k">for</span> <span class="n">key</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">params</span><span class="o">.</span><span class="n">iterkeys</span><span class="p">():</span> |
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| 178 | <span class="k">if</span> <span class="n">key</span> <span class="ow">not</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="o">.</span><span class="n">keys</span><span class="p">():</span> |
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| 179 | <span class="k">if</span> <span class="n">key</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'_'</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span> <span class="o">==</span> <span class="s">'thick'</span><span class="p">:</span> |
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| 180 | <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">setParam</span><span class="p">(</span><span class="n">key</span><span class="p">,</span> <span class="mi">0</span><span class="p">)</span> |
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| 181 | <span class="k">continue</span> |
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| 182 | <span class="k">if</span> <span class="n">key</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'_'</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span> <span class="o">==</span> <span class="s">'A'</span><span class="p">:</span> |
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| 183 | <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">setParam</span><span class="p">(</span><span class="n">key</span><span class="p">,</span> <span class="mi">0</span><span class="p">)</span> |
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| 184 | <span class="k">continue</span> |
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| 185 | <span class="k">if</span> <span class="n">key</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'_'</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span> <span class="o">==</span> <span class="s">'func'</span><span class="p">:</span> |
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| 186 | <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">setParam</span><span class="p">(</span><span class="n">key</span><span class="p">,</span> <span class="mi">2</span><span class="p">)</span> |
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| 187 | <span class="k">continue</span> |
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| 188 | <span class="k">for</span> <span class="n">nshell</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">n_shells</span><span class="p">,</span><span class="n">max_nshells</span><span class="p">):</span> |
---|
| 189 | <span class="k">if</span> <span class="n">key</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'_'</span><span class="p">)[</span><span class="mi">1</span><span class="p">]</span> <span class="o">==</span> <span class="s">'sld_in_shell</span><span class="si">%s</span><span class="s">'</span> <span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">nshell</span><span class="o">+</span><span class="mi">1</span><span class="p">):</span> |
---|
| 190 | <span class="k">try</span><span class="p">:</span> |
---|
| 191 | <span class="n">value</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'sld_solv'</span><span class="p">]</span> |
---|
| 192 | <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">setParam</span><span class="p">(</span><span class="n">key</span><span class="p">,</span> <span class="n">value</span><span class="p">)</span> |
---|
| 193 | <span class="k">except</span><span class="p">:</span> <span class="k">pass</span> |
---|
| 194 | <div class="viewcode-block" id="OnionExpShellModel.getProfile"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.OnionExpShellModel.OnionExpShellModel.getProfile">[docs]</a> <span class="k">def</span> <span class="nf">getProfile</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span> |
---|
| 195 | <span class="sd">"""</span> |
---|
| 196 | <span class="sd"> Get SLD profile </span> |
---|
| 197 | <span class="sd"> </span> |
---|
| 198 | <span class="sd"> : return: (r, beta) where r is a list of radius of the transition </span> |
---|
| 199 | <span class="sd"> points and beta is a list of the corresponding SLD values </span> |
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| 200 | <span class="sd"> """</span> |
---|
| 201 | <span class="c"># max_pts for each shells</span> |
---|
| 202 | <span class="n">max_pts</span> <span class="o">=</span> <span class="mi">10</span> |
---|
| 203 | <span class="n">r</span> <span class="o">=</span> <span class="p">[]</span> |
---|
| 204 | <span class="n">beta</span> <span class="o">=</span> <span class="p">[]</span> |
---|
| 205 | <span class="c"># for core at r=0</span> |
---|
| 206 | <span class="n">r</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="mi">0</span><span class="p">)</span> |
---|
| 207 | <span class="n">beta</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">params</span><span class="p">[</span><span class="s">'sld_core0'</span><span class="p">])</span> |
---|
| 208 | <span class="c"># for core at r=rad_core</span> |
---|
| 209 | <span class="n">r</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">params</span><span class="p">[</span><span class="s">'rad_core0'</span><span class="p">])</span> |
---|
| 210 | <span class="n">beta</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">params</span><span class="p">[</span><span class="s">'sld_core0'</span><span class="p">])</span> |
---|
| 211 | |
---|
| 212 | <span class="c"># for shells</span> |
---|
| 213 | <span class="k">for</span> <span class="n">n</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span><span class="bp">self</span><span class="o">.</span><span class="n">n_shells</span><span class="o">+</span><span class="mi">1</span><span class="p">):</span> |
---|
| 214 | <span class="c"># Left side of each shells</span> |
---|
| 215 | <span class="n">r0</span> <span class="o">=</span> <span class="n">r</span><span class="p">[</span><span class="nb">len</span><span class="p">(</span><span class="n">r</span><span class="p">)</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span> |
---|
| 216 | <span class="n">r</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">r0</span><span class="p">)</span> |
---|
| 217 | <span class="n">beta</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">params</span><span class="p">[</span><span class="s">'sld_in_shell</span><span class="si">%s</span><span class="s">'</span><span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">n</span><span class="p">)])</span> |
---|
| 218 | |
---|
| 219 | <span class="n">A</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'A_shell</span><span class="si">%s</span><span class="s">'</span><span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">n</span><span class="p">)]</span> |
---|
| 220 | <span class="kn">from</span> <span class="nn">math</span> <span class="kn">import</span> <span class="n">fabs</span> |
---|
| 221 | <span class="k">if</span> <span class="n">fabs</span><span class="p">(</span><span class="n">A</span><span class="p">)</span> <span class="o"><</span><span class="mf">1.0e-16</span><span class="p">:</span> |
---|
| 222 | <span class="c"># Right side of each shells</span> |
---|
| 223 | <span class="n">r0</span> <span class="o">+=</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'thick_shell</span><span class="si">%s</span><span class="s">'</span><span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">n</span><span class="p">)]</span> |
---|
| 224 | <span class="n">r</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">r0</span><span class="p">)</span> |
---|
| 225 | <span class="n">beta</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">params</span><span class="p">[</span><span class="s">'sld_in_shell</span><span class="si">%s</span><span class="s">'</span><span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">n</span><span class="p">)])</span> |
---|
| 226 | <span class="k">else</span><span class="p">:</span> |
---|
| 227 | <span class="kn">from</span> <span class="nn">math</span> <span class="kn">import</span> <span class="n">exp</span> |
---|
| 228 | <span class="n">rn</span> <span class="o">=</span> <span class="n">r0</span> |
---|
| 229 | <span class="k">for</span> <span class="n">n_sub</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span><span class="n">max_pts</span><span class="p">):</span> |
---|
| 230 | <span class="c"># Right side of each sub_shells</span> |
---|
| 231 | <span class="n">rn</span> <span class="o">+=</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'thick_shell</span><span class="si">%s</span><span class="s">'</span><span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">n</span><span class="p">)]</span><span class="o">/</span><span class="mf">10.0</span> |
---|
| 232 | <span class="n">r</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">rn</span><span class="p">)</span> |
---|
| 233 | <span class="n">slope</span> <span class="o">=</span> <span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'sld_out_shell</span><span class="si">%s</span><span class="s">'</span><span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">n</span><span class="p">)]</span> \ |
---|
| 234 | <span class="o">-</span><span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'sld_in_shell</span><span class="si">%s</span><span class="s">'</span><span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">n</span><span class="p">)])</span> \ |
---|
| 235 | <span class="o">/</span><span class="p">(</span><span class="n">exp</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'A_shell</span><span class="si">%s</span><span class="s">'</span><span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">n</span><span class="p">)])</span><span class="o">-</span><span class="mi">1</span><span class="p">)</span> |
---|
| 236 | <span class="n">const</span> <span class="o">=</span> <span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'sld_in_shell</span><span class="si">%s</span><span class="s">'</span><span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">n</span><span class="p">)]</span><span class="o">-</span><span class="n">slope</span><span class="p">)</span> |
---|
| 237 | <span class="n">beta_n</span> <span class="o">=</span> <span class="n">slope</span><span class="o">*</span><span class="n">exp</span><span class="p">((</span><span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'A_shell</span><span class="si">%s</span><span class="s">'</span><span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">n</span><span class="p">)]</span><span class="o">*</span> \ |
---|
| 238 | <span class="p">(</span><span class="n">rn</span><span class="o">-</span><span class="n">r0</span><span class="p">)</span><span class="o">/</span><span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'thick_shell</span><span class="si">%s</span><span class="s">'</span><span class="o">%</span> <span class="nb">str</span><span class="p">(</span><span class="n">n</span><span class="p">)]))</span> <span class="o">+</span> <span class="n">const</span> |
---|
| 239 | <span class="n">beta</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">beta_n</span><span class="p">)</span> |
---|
| 240 | |
---|
| 241 | <span class="c"># for solvent</span> |
---|
| 242 | <span class="n">r0</span> <span class="o">=</span> <span class="n">r</span><span class="p">[</span><span class="nb">len</span><span class="p">(</span><span class="n">r</span><span class="p">)</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span> |
---|
| 243 | <span class="n">r</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">r0</span><span class="p">)</span> |
---|
| 244 | <span class="n">beta</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">params</span><span class="p">[</span><span class="s">'sld_solv'</span><span class="p">])</span> |
---|
| 245 | <span class="n">r_solv</span> <span class="o">=</span> <span class="mi">5</span><span class="o">*</span><span class="n">r0</span><span class="o">/</span><span class="mi">4</span> |
---|
| 246 | <span class="n">r</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">r_solv</span><span class="p">)</span> |
---|
| 247 | <span class="n">beta</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">params</span><span class="p">[</span><span class="s">'sld_solv'</span><span class="p">])</span> |
---|
| 248 | |
---|
| 249 | <span class="k">return</span> <span class="n">r</span><span class="p">,</span> <span class="n">beta</span> |
---|
| 250 | </div> |
---|
| 251 | <div class="viewcode-block" id="OnionExpShellModel.setParam"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.OnionExpShellModel.OnionExpShellModel.setParam">[docs]</a> <span class="k">def</span> <span class="nf">setParam</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">name</span><span class="p">,</span> <span class="n">value</span><span class="p">):</span> |
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| 252 | <span class="sd">""" </span> |
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| 253 | <span class="sd"> Set the value of a model parameter</span> |
---|
| 254 | <span class="sd"> </span> |
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| 255 | <span class="sd"> : param name: name of the parameter</span> |
---|
| 256 | <span class="sd"> : param value: value of the parameter</span> |
---|
| 257 | <span class="sd"> """</span> |
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| 258 | <span class="c"># set param to new model</span> |
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| 259 | <span class="bp">self</span><span class="o">.</span><span class="n">_setParamHelper</span><span class="p">(</span> <span class="n">name</span><span class="p">,</span> <span class="n">value</span><span class="p">)</span> |
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| 260 | |
---|
| 261 | <span class="c">## setParam to model </span> |
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| 262 | <span class="k">if</span> <span class="n">name</span><span class="o">==</span><span class="s">'sld_solv'</span><span class="p">:</span> |
---|
| 263 | <span class="c"># the sld_*** model.params not in params must set to value </span> |
---|
| 264 | <span class="c"># of sld_solv</span> |
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| 265 | <span class="k">for</span> <span class="n">key</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">params</span><span class="o">.</span><span class="n">iterkeys</span><span class="p">():</span> |
---|
| 266 | <span class="k">if</span> <span class="n">key</span> <span class="ow">not</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="o">.</span><span class="n">keys</span><span class="p">()</span><span class="ow">and</span> <span class="n">key</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'_'</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span> <span class="o">==</span> <span class="s">'sld'</span><span class="p">:</span> |
---|
| 267 | <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">setParam</span><span class="p">(</span><span class="n">key</span><span class="p">,</span> <span class="n">value</span><span class="p">)</span> |
---|
| 268 | <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">setParam</span><span class="p">(</span> <span class="n">name</span><span class="p">,</span> <span class="n">value</span><span class="p">)</span> |
---|
| 269 | </div> |
---|
| 270 | <span class="k">def</span> <span class="nf">_setParamHelper</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">name</span><span class="p">,</span> <span class="n">value</span><span class="p">):</span> |
---|
| 271 | <span class="sd">"""</span> |
---|
| 272 | <span class="sd"> Helper function to setParam</span> |
---|
| 273 | <span class="sd"> """</span> |
---|
| 274 | <span class="c">#look for dispersion parameters</span> |
---|
| 275 | <span class="n">toks</span> <span class="o">=</span> <span class="n">name</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'.'</span><span class="p">)</span> |
---|
| 276 | <span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">toks</span><span class="p">)</span><span class="o">==</span><span class="mi">2</span><span class="p">:</span> |
---|
| 277 | <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">dispersion</span><span class="o">.</span><span class="n">keys</span><span class="p">():</span> |
---|
| 278 | <span class="k">if</span> <span class="n">item</span><span class="o">.</span><span class="n">lower</span><span class="p">()</span><span class="o">==</span><span class="n">toks</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">lower</span><span class="p">():</span> |
---|
| 279 | <span class="k">for</span> <span class="n">par</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">dispersion</span><span class="p">[</span><span class="n">item</span><span class="p">]:</span> |
---|
| 280 | <span class="k">if</span> <span class="n">par</span><span class="o">.</span><span class="n">lower</span><span class="p">()</span> <span class="o">==</span> <span class="n">toks</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">lower</span><span class="p">():</span> |
---|
| 281 | <span class="bp">self</span><span class="o">.</span><span class="n">dispersion</span><span class="p">[</span><span class="n">item</span><span class="p">][</span><span class="n">par</span><span class="p">]</span> <span class="o">=</span> <span class="n">value</span> |
---|
| 282 | <span class="k">return</span> |
---|
| 283 | <span class="c"># Look for standard parameter</span> |
---|
| 284 | <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="o">.</span><span class="n">keys</span><span class="p">():</span> |
---|
| 285 | <span class="k">if</span> <span class="n">item</span><span class="o">.</span><span class="n">lower</span><span class="p">()</span><span class="o">==</span><span class="n">name</span><span class="o">.</span><span class="n">lower</span><span class="p">():</span> |
---|
| 286 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="n">item</span><span class="p">]</span> <span class="o">=</span> <span class="n">value</span> |
---|
| 287 | <span class="k">return</span> |
---|
| 288 | |
---|
| 289 | <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">,</span> <span class="s">"Model does not contain parameter </span><span class="si">%s</span><span class="s">"</span> <span class="o">%</span> <span class="n">name</span> |
---|
| 290 | |
---|
| 291 | |
---|
| 292 | <span class="k">def</span> <span class="nf">_set_fixed_params</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span> |
---|
| 293 | <span class="sd">"""</span> |
---|
| 294 | <span class="sd"> Fill the self.fixed list with the model fixed list</span> |
---|
| 295 | <span class="sd"> """</span> |
---|
| 296 | <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">fixed</span><span class="p">:</span> |
---|
| 297 | <span class="k">if</span> <span class="n">item</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">'.'</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="o">.</span><span class="n">keys</span><span class="p">():</span> |
---|
| 298 | <span class="bp">self</span><span class="o">.</span><span class="n">fixed</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">item</span><span class="p">)</span> |
---|
| 299 | |
---|
| 300 | <span class="bp">self</span><span class="o">.</span><span class="n">fixed</span><span class="o">.</span><span class="n">sort</span><span class="p">()</span> |
---|
| 301 | <span class="k">pass</span> |
---|
| 302 | |
---|
| 303 | <div class="viewcode-block" id="OnionExpShellModel.run"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.OnionExpShellModel.OnionExpShellModel.run">[docs]</a> <span class="k">def</span> <span class="nf">run</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">x</span> <span class="o">=</span> <span class="mf">0.0</span><span class="p">):</span> |
---|
| 304 | <span class="sd">""" </span> |
---|
| 305 | <span class="sd"> Evaluate the model</span> |
---|
| 306 | <span class="sd"> </span> |
---|
| 307 | <span class="sd"> : param x: input q-value (float or [float, float] as [r, theta])</span> |
---|
| 308 | <span class="sd"> : return: (I value)</span> |
---|
| 309 | <span class="sd"> """</span> |
---|
| 310 | |
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| 311 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">run</span><span class="p">(</span><span class="n">x</span><span class="p">)</span> |
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| 312 | </div> |
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| 313 | <div class="viewcode-block" id="OnionExpShellModel.runXY"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.OnionExpShellModel.OnionExpShellModel.runXY">[docs]</a> <span class="k">def</span> <span class="nf">runXY</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">x</span> <span class="o">=</span> <span class="mf">0.0</span><span class="p">):</span> |
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| 314 | <span class="sd">""" </span> |
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| 315 | <span class="sd"> Evaluate the model</span> |
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| 316 | <span class="sd"> </span> |
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| 317 | <span class="sd"> : param x: input q-value (float or [float, float] as [qx, qy])</span> |
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| 318 | <span class="sd"> : return: I value</span> |
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| 319 | <span class="sd"> """</span> |
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| 320 | |
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| 321 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">runXY</span><span class="p">(</span><span class="n">x</span><span class="p">)</span> |
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| 322 | |
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| 323 | <span class="c">## Now (May27,10) directly uses the model eval function </span> |
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| 324 | <span class="c">## instead of the for-loop in Base Component.</span></div> |
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| 325 | <div class="viewcode-block" id="OnionExpShellModel.evalDistribution"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.OnionExpShellModel.OnionExpShellModel.evalDistribution">[docs]</a> <span class="k">def</span> <span class="nf">evalDistribution</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">x</span> <span class="o">=</span> <span class="p">[]):</span> |
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| 326 | <span class="sd">""" </span> |
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| 327 | <span class="sd"> Evaluate the model in cartesian coordinates</span> |
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| 328 | <span class="sd"> </span> |
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| 329 | <span class="sd"> : param x: input q[], or [qx[], qy[]]</span> |
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| 330 | <span class="sd"> : return: scattering function P(q[])</span> |
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| 331 | <span class="sd"> """</span> |
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| 332 | <span class="c"># set effective radius and scaling factor before run</span> |
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| 333 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">evalDistribution</span><span class="p">(</span><span class="n">x</span><span class="p">)</span> |
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| 334 | </div> |
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| 335 | <div class="viewcode-block" id="OnionExpShellModel.set_dispersion"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.OnionExpShellModel.OnionExpShellModel.set_dispersion">[docs]</a> <span class="k">def</span> <span class="nf">set_dispersion</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">parameter</span><span class="p">,</span> <span class="n">dispersion</span><span class="p">):</span> |
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| 336 | <span class="sd">"""</span> |
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| 337 | <span class="sd"> Set the dispersion object for a model parameter</span> |
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| 338 | <span class="sd"> </span> |
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| 339 | <span class="sd"> : param parameter: name of the parameter [string]</span> |
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| 340 | <span class="sd"> :dispersion: dispersion object of type DispersionModel</span> |
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| 341 | <span class="sd"> """</span> |
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| 342 | <span class="n">value</span><span class="o">=</span> <span class="bp">None</span> |
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| 343 | <span class="k">try</span><span class="p">:</span> |
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| 344 | <span class="k">if</span> <span class="n">parameter</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">dispersion</span><span class="o">.</span><span class="n">keys</span><span class="p">():</span> |
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| 345 | <span class="n">value</span><span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">model</span><span class="o">.</span><span class="n">set_dispersion</span><span class="p">(</span><span class="n">parameter</span><span class="p">,</span> <span class="n">dispersion</span><span class="p">)</span> |
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| 346 | <span class="bp">self</span><span class="o">.</span><span class="n">_set_dispersion</span><span class="p">()</span> |
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| 347 | <span class="k">return</span> <span class="n">value</span> |
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| 348 | <span class="k">except</span><span class="p">:</span> |
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| 349 | <span class="k">raise</span> </div></div> |
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| 350 | </pre></div> |
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