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| 51 | <h1>Source code for sas.models.BEPolyelectrolyte</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) = K*1/(4*pi*Lb*(alpha)^(2))*(q^(2)+k2)/(1+(r02)^(2))*(q^(2)+k2)\</span> |
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| 54 | <span class="sd"> *(q^(2)-(12*h*C/b^(2)))</span> |
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| 55 | <span class="sd"> BEPolyelectrolyte as a BaseComponent model</span> |
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| 56 | <span class="sd">"""</span> |
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| 57 | |
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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="BEPolyelectrolyte"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.BEPolyelectrolyte.BEPolyelectrolyte">[docs]</a><span class="k">class</span> <span class="nc">BEPolyelectrolyte</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 BEPolyelectrolyte.</span> |
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| 64 | <span class="sd"> </span> |
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| 65 | <span class="sd"> F(x) = K*1/(4*pi*Lb*(alpha)^(2))*(q^(2)+k2)/(1+(r02)^(2))*(q^(2)+k2)\</span> |
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| 66 | <span class="sd"> *(q^(2)-(12*h*C/b^(2))) </span> |
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| 67 | <span class="sd"> </span> |
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| 68 | <span class="sd"> The model has Eight parameters: </span> |
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| 69 | <span class="sd"> K = Constrast factor of the polymer</span> |
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| 70 | <span class="sd"> Lb = Bjerrum length</span> |
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| 71 | <span class="sd"> H = virial parameter</span> |
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| 72 | <span class="sd"> B = monomer length</span> |
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| 73 | <span class="sd"> Cs = Concentration of monovalent salt </span> |
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| 74 | <span class="sd"> alpha = ionazation degree </span> |
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| 75 | <span class="sd"> C = polymer molar concentration</span> |
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| 76 | <span class="sd"> bkd = background</span> |
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| 77 | <span class="sd"> """</span> |
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| 78 | |
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| 79 | <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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| 80 | <span class="sd">""" Initialization """</span> |
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| 81 | |
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| 82 | <span class="c"># Initialize BaseComponent first, then sphere</span> |
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| 83 | <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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| 84 | |
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| 85 | <span class="c">## Name of the model</span> |
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| 86 | <span class="bp">self</span><span class="o">.</span><span class="n">name</span> <span class="o">=</span> <span class="s">"BEPolyelectrolyte"</span> |
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| 87 | <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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| 88 | <span class="s"> F(x) = K*1/(4*pi*Lb*(alpha)^(2))*(q^(2)+k^(2))/(1+(r02)^(2))</span> |
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| 89 | <span class="s"> *(q^(2)+k^(2))*(q^(2)-(12*h*C/b^(2)))+bkd</span> |
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| 90 | <span class="s"> </span> |
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| 91 | <span class="s"> The model has Eight parameters: </span> |
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| 92 | <span class="s"> K = Constrast factor of the polymer</span> |
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| 93 | <span class="s"> Lb = Bjerrum length</span> |
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| 94 | <span class="s"> H = virial parameter</span> |
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| 95 | <span class="s"> B = monomer length</span> |
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| 96 | <span class="s"> Cs = Concentration of monovalent salt </span> |
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| 97 | <span class="s"> alpha = ionazation degree </span> |
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| 98 | <span class="s"> C = polymer molar concentration</span> |
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| 99 | <span class="s"> bkd = background</span> |
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| 100 | <span class="s"> """</span> |
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| 101 | <span class="c">## Define parameters</span> |
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| 102 | <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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| 103 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'k'</span><span class="p">]</span> <span class="o">=</span> <span class="mi">10</span> |
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| 104 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'lb'</span><span class="p">]</span> <span class="o">=</span> <span class="mf">7.1</span> |
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| 105 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'h'</span><span class="p">]</span> <span class="o">=</span> <span class="mi">12</span> |
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| 106 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'b'</span><span class="p">]</span> <span class="o">=</span> <span class="mi">10</span> |
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| 107 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'cs'</span><span class="p">]</span> <span class="o">=</span> <span class="mf">0.0</span> |
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| 108 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'alpha'</span><span class="p">]</span> <span class="o">=</span> <span class="mf">0.05</span> |
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| 109 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'c'</span><span class="p">]</span> <span class="o">=</span> <span class="mf">0.7</span> |
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| 110 | <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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| 111 | |
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| 112 | <span class="c">## Parameter details [units, min, max]</span> |
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| 113 | <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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| 114 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">[</span><span class="s">'k'</span><span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="s">'[barns]'</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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| 115 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">[</span><span class="s">'lb'</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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| 116 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">[</span><span class="s">'h'</span><span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="s">'[1/A^(2)]'</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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| 117 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">[</span><span class="s">'b'</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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| 118 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">[</span><span class="s">'cs'</span><span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="s">'[mol/L]'</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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| 119 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">[</span><span class="s">'alpha'</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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| 120 | <span class="bp">self</span><span class="o">.</span><span class="n">details</span><span class="p">[</span><span class="s">'c'</span><span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="s">'[mol/L]'</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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| 121 | <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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| 122 | <span class="c">#list of parameter that cannot be fitted</span> |
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| 123 | <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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| 124 | |
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| 125 | <span class="k">def</span> <span class="nf">_BEPoly</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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| 126 | <span class="sd">"""</span> |
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| 127 | <span class="sd"> Evaluate </span> |
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| 128 | <span class="sd"> F(x) = K*1/(4*pi*Lb*(alpha)^(2))*(q^(2)+k2)/(1+(r02)^(2))</span> |
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| 129 | <span class="sd"> *(q^(2)+k2)*(q^(2)-(12*h*C/b^(2)))</span> |
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| 130 | <span class="sd"> </span> |
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| 131 | <span class="sd"> has 3 internal parameters :</span> |
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| 132 | <span class="sd"> The inverse Debye Length: K2 = 4*pi*Lb*(2*Cs+alpha*C)</span> |
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| 133 | <span class="sd"> r02 =1/alpha/Ca^(0.5)*(B/(48*pi*Lb)^(0.5))</span> |
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| 134 | <span class="sd"> Ca = C*6.022136e-4</span> |
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| 135 | <span class="sd"> """</span> |
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| 136 | <span class="n">Ca</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">'c'</span><span class="p">]</span> <span class="o">*</span> <span class="mf">6.022136e-4</span> |
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| 137 | <span class="c">#remove singulars</span> |
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| 138 | <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'alpha'</span><span class="p">]</span><span class="o"><=</span><span class="mi">0</span> <span class="ow">or</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'c'</span><span class="p">]</span><span class="o"><=</span><span class="mi">0</span>\ |
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| 139 | <span class="ow">or</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'b'</span><span class="p">]</span><span class="o">==</span><span class="mi">0</span> <span class="ow">or</span> <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'lb'</span><span class="p">]</span><span class="o"><=</span><span class="mi">0</span><span class="p">:</span> |
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| 140 | <span class="k">return</span> <span class="mi">0</span> |
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| 141 | <span class="k">else</span><span class="p">:</span> |
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| 142 | |
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| 143 | <span class="n">K2</span> <span class="o">=</span> <span class="mf">4.0</span> <span class="o">*</span> <span class="n">math</span><span class="o">.</span><span class="n">pi</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">'lb'</span><span class="p">]</span> <span class="o">*</span> <span class="p">(</span><span class="mi">2</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">'cs'</span><span class="p">]</span> <span class="o">+</span> \ |
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| 144 | <span class="bp">self</span><span class="o">.</span><span class="n">params</span><span class="p">[</span><span class="s">'alpha'</span><span class="p">]</span> <span class="o">*</span> <span class="n">Ca</span><span class="p">)</span> |
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| 145 | |
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| 146 | <span class="n">r02</span> <span class="o">=</span> <span class="mf">1.0</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">'alpha'</span><span class="p">]</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">Ca</span><span class="p">)</span> <span class="o">*</span> \ |
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| 147 | <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">'b'</span><span class="p">]</span><span class="o">/</span>\ |
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| 148 | <span class="n">math</span><span class="o">.</span><span class="n">sqrt</span><span class="p">((</span><span class="mf">48.0</span><span class="o">*</span><span class="n">math</span><span class="o">.</span><span class="n">pi</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">'lb'</span><span class="p">])))</span> |
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| 149 | |
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| 150 | <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">'k'</span><span class="p">]</span><span class="o">/</span><span class="p">(</span> <span class="mf">4.0</span> <span class="o">*</span> <span class="n">math</span><span class="o">.</span><span class="n">pi</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">'lb'</span><span class="p">]</span> \ |
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| 151 | <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">'alpha'</span><span class="p">]</span><span class="o">**</span><span class="mi">2</span> <span class="p">)</span> \ |
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| 152 | <span class="o">*</span> <span class="p">(</span> <span class="n">x</span><span class="o">**</span><span class="mi">2</span> <span class="o">+</span> <span class="n">K2</span> <span class="p">)</span> <span class="o">/</span> <span class="p">(</span> <span class="mf">1.0</span> <span class="o">+</span> <span class="n">r02</span><span class="o">**</span><span class="mi">2</span> <span class="o">*</span> <span class="p">(</span> <span class="n">x</span><span class="o">**</span><span class="mi">2</span> <span class="o">+</span> <span class="n">K2</span> <span class="p">)</span> \ |
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| 153 | <span class="o">*</span> <span class="p">(</span><span class="n">x</span><span class="o">**</span><span class="mi">2</span> <span class="o">-</span> <span class="p">(</span> <span class="mf">12.0</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">'h'</span><span class="p">]</span> \ |
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| 154 | <span class="o">*</span> <span class="n">Ca</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">'b'</span><span class="p">]</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span> <span class="p">)))</span> \ |
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| 155 | <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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| 156 | |
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| 157 | <div class="viewcode-block" id="BEPolyelectrolyte.run"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.BEPolyelectrolyte.BEPolyelectrolyte.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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| 158 | <span class="sd">""" Evaluate the model</span> |
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| 159 | <span class="sd"> @param x: input q-value (float or [float, float] as [r, theta])</span> |
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| 160 | <span class="sd"> @return: (debye value)</span> |
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| 161 | <span class="sd"> """</span> |
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| 162 | <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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| 163 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_BEPoly</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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| 164 | <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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| 165 | <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">,</span> <span class="s">"Tuples are not allowed as input to BaseComponent models"</span> |
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| 166 | <span class="k">else</span><span class="p">:</span> |
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| 167 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_BEPoly</span><span class="p">(</span><span class="n">x</span><span class="p">)</span> |
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| 168 | </div> |
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| 169 | <div class="viewcode-block" id="BEPolyelectrolyte.runXY"><a class="viewcode-back" href="../../../dev/api/sas.models.html#sas.models.BEPolyelectrolyte.BEPolyelectrolyte.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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| 170 | <span class="sd">""" Evaluate the model</span> |
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| 171 | <span class="sd"> @param x: input q-value (float or [float, float] as [qx, qy])</span> |
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| 172 | <span class="sd"> @return: debye value</span> |
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| 173 | <span class="sd"> """</span> |
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| 174 | <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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| 175 | <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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| 176 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_BEPoly</span><span class="p">(</span><span class="n">q</span><span class="p">)</span> |
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| 177 | <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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| 178 | <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">,</span> <span class="s">"Tuples are not allowed as input to BaseComponent models"</span> |
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| 179 | <span class="k">else</span><span class="p">:</span> |
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| 180 | <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_BEPoly</span><span class="p">(</span><span class="n">x</span><span class="p">)</span></div></div> |
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| 181 | </pre></div> |
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| 182 | |
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