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| 51 | <h1>Source code for sas.models.DebyeModel</h1><div class="highlight"><pre> |
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| 52 | <span class="sd">""" </span> |
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| 53 | <span class="sd"> Provide F(x) = 2( exp(-x) + x - 1 )/x**2</span> |
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| 54 | <span class="sd"> with x = (q*R_g)**2</span> |
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| 55 | <span class="sd"> </span> |
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| 56 | <span class="sd"> Debye function as a BaseComponent model</span> |
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| 57 | <span class="sd">"""</span> |
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| 58 | <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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| 59 | <span class="kn">import</span> <span class="nn">math</span> |
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| 60 | |
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| 61 | <div class="viewcode-block" id="DebyeModel"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.DebyeModel.DebyeModel">[docs]</a><span class="k">class</span> <span class="nc">DebyeModel</span><span class="p">(</span><span class="n">BaseComponent</span><span class="p">):</span> |
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| 62 | <span class="sd">"""</span> |
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| 63 | <span class="sd"> Class that evaluates a Debye model.</span> |
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| 64 | <span class="sd"> </span> |
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| 65 | <span class="sd"> F(x) = 2( exp(-x) + x - 1 )/x**2</span> |
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| 66 | <span class="sd"> with x = (q*R_g)**2</span> |
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| 67 | <span class="sd"> </span> |
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| 68 | <span class="sd"> The model has three parameters: </span> |
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| 69 | <span class="sd"> Rg = radius of gyration</span> |
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| 70 | <span class="sd"> scale = scale factor</span> |
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| 71 | <span class="sd"> bkd = Constant background</span> |
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| 72 | <span class="sd"> """</span> |
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| 73 | |
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| 74 | <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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| 75 | <span class="sd">""" Initialization """</span> |
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| 76 | |
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| 77 | <span class="c"># Initialize BaseComponent first, then sphere</span> |
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| 78 | <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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| 79 | |
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| 80 | <span class="c">## Name of the model</span> |
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| 81 | <span class="bp">self</span><span class="o">.</span><span class="n">name</span> <span class="o">=</span> <span class="s">"Debye"</span> |
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| 82 | <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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| 83 | <span class="s"> F(x) = 2( exp(-x) + x - 1 )/x**2</span> |
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| 84 | <span class="s"> with x = (q*R_g)**2</span> |
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| 85 | <span class="s"> </span> |
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| 86 | <span class="s"> The model has three parameters: </span> |
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| 87 | <span class="s"> Rg = radius of gyration</span> |
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| 88 | <span class="s"> scale = scale factor</span> |
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| 89 | <span class="s"> bkd = Constant background</span> |
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| 90 | <span class="s"> """</span> |
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| 91 | <span class="c">## Define parameters</span> |
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| 92 | <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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| 93 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'rg'</span><span class="p">]</span> <span class="o">=</span> <span class="mf">50.0</span> |
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| 94 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'scale'</span><span class="p">]</span> <span class="o">=</span> <span class="mf">1.0</span> |
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| 95 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'background'</span><span class="p">]</span> <span class="o">=</span> <span class="mf">0.0</span> |
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| 96 | |
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| 97 | <span class="c">## Parameter details [units, min, max]</span> |
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| 98 | <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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| 99 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">[</span><span class="s">'rg'</span><span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="s">'[A]'</span><span class="p">,</span> <span class="bp">None</span><span class="p">,</span> <span class="bp">None</span><span class="p">]</span> |
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| 100 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">[</span><span class="s">'scale'</span><span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="s">''</span><span class="p">,</span> <span class="bp">None</span><span class="p">,</span> <span class="bp">None</span><span class="p">]</span> |
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| 101 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">[</span><span class="s">'background'</span><span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="s">'[1/cm]'</span><span class="p">,</span> <span class="bp">None</span><span class="p">,</span> <span class="bp">None</span><span class="p">]</span> |
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| 102 | <span class="c">#list of parameter that cannot be fitted</span> |
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| 103 | <span class="bp">self</span><span class="o">.</span><span class="n">fixed</span> <span class="o">=</span> <span class="p">[]</span> |
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| 104 | |
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| 105 | <span class="k">def</span> <span class="nf">_debye</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">x</span><span class="p">):</span> |
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| 106 | <span class="sd">"""</span> |
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| 107 | <span class="sd"> Evaluate F(x)= scale * D + bkd</span> |
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| 108 | <span class="sd"> has 2 internal parameters :</span> |
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| 109 | <span class="sd"> D = 2 * (exp(-y) + y - 1)/y**2 </span> |
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| 110 | <span class="sd"> y = (x * Rg)^(2)</span> |
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| 111 | <span class="sd"> """</span> |
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| 112 | <span class="c"># Note that a zero denominator value will raise</span> |
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| 113 | <span class="c"># an exception</span> |
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| 114 | <span class="n">y</span> <span class="o">=</span> <span class="p">(</span><span class="n">x</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">'rg'</span><span class="p">])</span><span class="o">**</span><span class="mf">2.0</span> |
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| 115 | <span class="k">if</span> <span class="n">x</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span> |
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| 116 | <span class="n">D</span> <span class="o">=</span> <span class="mi">1</span> |
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| 117 | <span class="k">else</span><span class="p">:</span> |
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| 118 | <span class="n">D</span> <span class="o">=</span> <span class="mf">2.0</span><span class="o">*</span><span class="p">(</span> <span class="n">math</span><span class="o">.</span><span class="n">exp</span><span class="p">(</span><span class="o">-</span><span class="n">y</span><span class="p">)</span> <span class="o">+</span> <span class="n">y</span> <span class="o">-</span><span class="mf">1.0</span> <span class="p">)</span><span class="o">/</span><span class="n">y</span><span class="o">**</span><span class="mf">2.0</span> |
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| 119 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'scale'</span><span class="p">]</span> <span class="o">*</span> <span class="n">D</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">'background'</span><span class="p">]</span> |
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| 120 | |
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| 121 | <div class="viewcode-block" id="DebyeModel.run"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.DebyeModel.DebyeModel.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> |
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| 122 | <span class="sd">""" Evaluate the model</span> |
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| 123 | <span class="sd"> @param x: input q-value (float or [float, float] as [r, theta])</span> |
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| 124 | <span class="sd"> @return: (debye value)</span> |
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| 125 | <span class="sd"> """</span> |
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| 126 | <span class="k">if</span> <span class="n">x</span><span class="o">.</span><span class="n">__class__</span><span class="o">.</span><span class="n">__name__</span> <span class="o">==</span> <span class="s">'list'</span><span class="p">:</span> |
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| 127 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_debye</span><span class="p">(</span><span class="n">x</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span> |
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| 128 | <span class="k">elif</span> <span class="n">x</span><span class="o">.</span><span class="n">__class__</span><span class="o">.</span><span class="n">__name__</span> <span class="o">==</span> <span class="s">'tuple'</span><span class="p">:</span> |
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| 129 | <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">,</span> <span class="s">"Tuples are not allowed as input to models"</span> |
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| 130 | <span class="k">else</span><span class="p">:</span> |
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| 131 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_debye</span><span class="p">(</span><span class="n">x</span><span class="p">)</span> |
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| 132 | </div> |
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| 133 | <div class="viewcode-block" id="DebyeModel.runXY"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.DebyeModel.DebyeModel.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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| 134 | <span class="sd">""" Evaluate the model</span> |
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| 135 | <span class="sd"> @param x: input q-value (float or [float, float] as [qx, qy])</span> |
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| 136 | <span class="sd"> @return: debye value</span> |
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| 137 | <span class="sd"> """</span> |
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| 138 | <span class="k">if</span> <span class="n">x</span><span class="o">.</span><span class="n">__class__</span><span class="o">.</span><span class="n">__name__</span> <span class="o">==</span> <span class="s">'list'</span><span class="p">:</span> |
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| 139 | <span class="n">q</span> <span class="o">=</span> <span class="n">math</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="n">x</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">**</span><span class="mi">2</span> <span class="o">+</span> <span class="n">x</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span> |
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| 140 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_debye</span><span class="p">(</span><span class="n">q</span><span class="p">)</span> |
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| 141 | <span class="k">elif</span> <span class="n">x</span><span class="o">.</span><span class="n">__class__</span><span class="o">.</span><span class="n">__name__</span> <span class="o">==</span> <span class="s">'tuple'</span><span class="p">:</span> |
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| 142 | <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">,</span> <span class="s">"Tuples are not allowed as input to models"</span> |
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| 143 | <span class="k">else</span><span class="p">:</span> |
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| 144 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_debye</span><span class="p">(</span><span class="n">x</span><span class="p">)</span></div></div> |
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