mirror of
https://github.com/ANL-CEEESA/LLEPE.git
synced 2025-12-07 02:18:52 -06:00
Added license and updated docs
This commit is contained in:
titusquah
5
docs/build/html/_modules/index.html
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docs/build/html/_modules/index.html
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@@ -85,10 +85,11 @@
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="../guide/install.html">Installation</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="../guide/quickstart.html">Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="../guide/about.html">About</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Searchers</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="../modules/reeps.html">LLEPE</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="../modules/LLEPE.html">LLEPE</a></li>
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||||
</ul>
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@@ -163,7 +164,7 @@
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<div role="contentinfo">
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<p>
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© Copyright 2020, Argonne National Laboratory
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© Copyright 2020, UChicago Argonne, LLC.
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</p>
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</div>
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99
docs/build/html/_modules/llepe/llepe.html
vendored
99
docs/build/html/_modules/llepe/llepe.html
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@@ -85,10 +85,11 @@
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<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="../../guide/install.html">Installation</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="../../guide/quickstart.html">Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="../../guide/about.html">About</a></li>
|
||||
</ul>
|
||||
<p class="caption"><span class="caption-text">Searchers</span></p>
|
||||
<ul>
|
||||
<li class="toctree-l1"><a class="reference internal" href="../../modules/reeps.html">LLEPE</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="../../modules/LLEPE.html">LLEPE</a></li>
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||||
</ul>
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@@ -169,7 +170,7 @@
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<span class="kn">from</span> <span class="nn">.utils</span> <span class="kn">import</span> <span class="n">set_size</span>
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<div class="viewcode-block" id="LLEPE"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE">[docs]</a><span class="k">class</span> <span class="nc">LLEPE</span><span class="p">:</span>
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||||
<div class="viewcode-block" id="LLEPE"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE">[docs]</a><span class="k">class</span> <span class="nc">LLEPE</span><span class="p">:</span>
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<span class="sa">r</span><span class="sd">"""</span>
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<span class="sd"> Liquid-Liquid Extraction Parameter estimator</span>
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@@ -527,7 +528,7 @@
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<span class="bp">self</span><span class="o">.</span><span class="n">update_predicted_dict</span><span class="p">()</span>
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<span class="c1"># TODO: move scipy_minimize to optimizers</span>
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<div class="viewcode-block" id="LLEPE.scipy_minimize"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.scipy_minimize">[docs]</a> <span class="nd">@staticmethod</span>
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<div class="viewcode-block" id="LLEPE.scipy_minimize"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.scipy_minimize">[docs]</a> <span class="nd">@staticmethod</span>
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<span class="k">def</span> <span class="nf">scipy_minimize</span><span class="p">(</span><span class="n">objective</span><span class="p">,</span> <span class="n">x_guess</span><span class="p">,</span> <span class="n">optimizer_kwargs</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
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<span class="sd">""" The default optimizer for LLEPE</span>
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||||
@@ -562,7 +563,7 @@
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<span class="k">return</span> <span class="n">est_parameters</span><span class="p">,</span> <span class="n">res</span><span class="o">.</span><span class="n">fun</span></div>
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<span class="c1"># TODO: move log_mean_squared_error to objectives</span>
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<div class="viewcode-block" id="LLEPE.log_mean_squared_error"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.log_mean_squared_error">[docs]</a> <span class="k">def</span> <span class="nf">log_mean_squared_error</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">predicted_dict</span><span class="p">,</span> <span class="n">meas_df</span><span class="p">):</span>
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<div class="viewcode-block" id="LLEPE.log_mean_squared_error"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.log_mean_squared_error">[docs]</a> <span class="k">def</span> <span class="nf">log_mean_squared_error</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">predicted_dict</span><span class="p">,</span> <span class="n">meas_df</span><span class="p">):</span>
|
||||
<span class="sd">"""Default objective function for LLEPE</span>
|
||||
|
||||
<span class="sd"> Returns the log mean squared error of</span>
|
||||
@@ -586,14 +587,14 @@
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||||
<span class="n">obj</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">(</span><span class="n">log_diff</span><span class="p">)</span>
|
||||
<span class="k">return</span> <span class="n">obj</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_exp_df"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_exp_df">[docs]</a> <span class="k">def</span> <span class="nf">get_exp_df</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="n">pd</span><span class="o">.</span><span class="n">DataFrame</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_exp_df"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_exp_df">[docs]</a> <span class="k">def</span> <span class="nf">get_exp_df</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="n">pd</span><span class="o">.</span><span class="n">DataFrame</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns the experimental DataFrame</span>
|
||||
|
||||
<span class="sd"> :return: (pd.DataFrame) Experimental data</span>
|
||||
<span class="sd"> """</span>
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||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_exp_df</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_exp_df"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_exp_df">[docs]</a> <span class="k">def</span> <span class="nf">set_exp_df</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">exp_data</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_exp_df"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_exp_df">[docs]</a> <span class="k">def</span> <span class="nf">set_exp_df</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">exp_data</span><span class="p">):</span>
|
||||
<span class="sd">"""Changes the experimental DataFrame to input exp_csv_filename data</span>
|
||||
<span class="sd"> and renames columns to internal LLEPE names</span>
|
||||
|
||||
@@ -634,7 +635,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">update_predicted_dict</span><span class="p">()</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_phases"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_phases">[docs]</a> <span class="k">def</span> <span class="nf">get_phases</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_phases"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_phases">[docs]</a> <span class="k">def</span> <span class="nf">get_phases</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Returns the list of Cantera solutions</span>
|
||||
|
||||
@@ -642,7 +643,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_phases</span></div>
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||||
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||||
<div class="viewcode-block" id="LLEPE.set_phases"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_phases">[docs]</a> <span class="k">def</span> <span class="nf">set_phases</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">phases_xml_filename</span><span class="p">,</span> <span class="n">phase_names</span><span class="p">):</span>
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||||
<div class="viewcode-block" id="LLEPE.set_phases"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_phases">[docs]</a> <span class="k">def</span> <span class="nf">set_phases</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">phases_xml_filename</span><span class="p">,</span> <span class="n">phase_names</span><span class="p">):</span>
|
||||
<span class="sd">"""Change list of Cantera solutions by inputting</span>
|
||||
<span class="sd"> new xml file name and phase names</span>
|
||||
|
||||
@@ -675,7 +676,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">update_predicted_dict</span><span class="p">()</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_opt_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_opt_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_opt_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">dict</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_opt_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_opt_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_opt_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">dict</span><span class="p">:</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Returns the dictionary containing optimization information</span>
|
||||
|
||||
@@ -684,7 +685,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_opt_dict</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_opt_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_opt_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_opt_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">opt_dict</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_opt_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_opt_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_opt_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">opt_dict</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Change the dictionary to input opt_dict.</span>
|
||||
|
||||
@@ -700,14 +701,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_opt_dict</span> <span class="o">=</span> <span class="n">opt_dict</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_aq_solvent_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_aq_solvent_name">[docs]</a> <span class="k">def</span> <span class="nf">get_aq_solvent_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_aq_solvent_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_aq_solvent_name">[docs]</a> <span class="k">def</span> <span class="nf">get_aq_solvent_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns aq_solvent_name</span>
|
||||
|
||||
<span class="sd"> :return: aq_solvent_name: (str) name of aqueous solvent in xml file</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_aq_solvent_name</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_aq_solvent_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_aq_solvent_name">[docs]</a> <span class="k">def</span> <span class="nf">set_aq_solvent_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">aq_solvent_name</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_aq_solvent_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_aq_solvent_name">[docs]</a> <span class="k">def</span> <span class="nf">set_aq_solvent_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">aq_solvent_name</span><span class="p">):</span>
|
||||
<span class="sd">""" Change aq_solvent_name to input aq_solvent_name</span>
|
||||
|
||||
<span class="sd"> :param aq_solvent_name: (str) name of aqueous solvent in xml file</span>
|
||||
@@ -715,14 +716,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_aq_solvent_name</span> <span class="o">=</span> <span class="n">aq_solvent_name</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_extractant_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_extractant_name">[docs]</a> <span class="k">def</span> <span class="nf">get_extractant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_extractant_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_extractant_name">[docs]</a> <span class="k">def</span> <span class="nf">get_extractant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns extractant name</span>
|
||||
|
||||
<span class="sd"> :return: extractant_name: (str) name of extractant in xml file</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_extractant_name</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_extractant_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_extractant_name">[docs]</a> <span class="k">def</span> <span class="nf">set_extractant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extractant_name</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_extractant_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_extractant_name">[docs]</a> <span class="k">def</span> <span class="nf">set_extractant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extractant_name</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Change extractant_name to input extractant_name</span>
|
||||
<span class="sd"> :param extractant_name: (str) name of extractant in xml file</span>
|
||||
@@ -730,13 +731,13 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_extractant_name</span> <span class="o">=</span> <span class="n">extractant_name</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_diluant_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_diluant_name">[docs]</a> <span class="k">def</span> <span class="nf">get_diluant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_diluant_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_diluant_name">[docs]</a> <span class="k">def</span> <span class="nf">get_diluant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">""" Returns diluant name</span>
|
||||
<span class="sd"> :return: diluant_name: (str) name of diluant in xml file</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_diluant_name</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_diluant_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_diluant_name">[docs]</a> <span class="k">def</span> <span class="nf">set_diluant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">diluant_name</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_diluant_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_diluant_name">[docs]</a> <span class="k">def</span> <span class="nf">set_diluant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">diluant_name</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Change diluant_name to input diluant_name</span>
|
||||
|
||||
@@ -745,14 +746,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_diluant_name</span> <span class="o">=</span> <span class="n">diluant_name</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_complex_names"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_complex_names">[docs]</a> <span class="k">def</span> <span class="nf">get_complex_names</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_complex_names"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_complex_names">[docs]</a> <span class="k">def</span> <span class="nf">get_complex_names</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns list of complex names</span>
|
||||
|
||||
<span class="sd"> :return: complex_names: (list) names of complexes in xml file.</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_complex_names</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_complex_names"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_complex_names">[docs]</a> <span class="k">def</span> <span class="nf">set_complex_names</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">complex_names</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_complex_names"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_complex_names">[docs]</a> <span class="k">def</span> <span class="nf">set_complex_names</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">complex_names</span><span class="p">):</span>
|
||||
<span class="sd">"""Change complex names list to input complex_names</span>
|
||||
|
||||
<span class="sd"> :param complex_names: (list) names of complexes in xml file.</span>
|
||||
@@ -760,7 +761,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_complex_names</span> <span class="o">=</span> <span class="n">complex_names</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_extracted_species_ion_names"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_extracted_species_ion_names">[docs]</a> <span class="k">def</span> <span class="nf">get_extracted_species_ion_names</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_extracted_species_ion_names"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_extracted_species_ion_names">[docs]</a> <span class="k">def</span> <span class="nf">get_extracted_species_ion_names</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns list of extracted species ion names</span>
|
||||
|
||||
<span class="sd"> :return: extracted_species_ion_names: (list) names of</span>
|
||||
@@ -768,7 +769,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_extracted_species_ion_names</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_extracted_species_ion_names"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_extracted_species_ion_names">[docs]</a> <span class="k">def</span> <span class="nf">set_extracted_species_ion_names</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extracted_species_ion_names</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_extracted_species_ion_names"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_extracted_species_ion_names">[docs]</a> <span class="k">def</span> <span class="nf">set_extracted_species_ion_names</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extracted_species_ion_names</span><span class="p">):</span>
|
||||
<span class="sd">"""Change list of extracted species ion names to input</span>
|
||||
<span class="sd"> extracted_species_ion_names</span>
|
||||
|
||||
@@ -778,7 +779,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_extracted_species_ion_names</span> <span class="o">=</span> <span class="n">extracted_species_ion_names</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_extracted_species_list"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_extracted_species_list">[docs]</a> <span class="k">def</span> <span class="nf">get_extracted_species_list</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_extracted_species_list"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_extracted_species_list">[docs]</a> <span class="k">def</span> <span class="nf">get_extracted_species_list</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns list of extracted species names</span>
|
||||
|
||||
<span class="sd"> :return: extracted_species_list: (list) names of extracted species in</span>
|
||||
@@ -786,7 +787,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_extracted_species_list</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_extracted_species_list"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_extracted_species_list">[docs]</a> <span class="k">def</span> <span class="nf">set_extracted_species_list</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extracted_species_list</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_extracted_species_list"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_extracted_species_list">[docs]</a> <span class="k">def</span> <span class="nf">set_extracted_species_list</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extracted_species_list</span><span class="p">):</span>
|
||||
<span class="sd">"""Change list of extracted species ion names to input</span>
|
||||
<span class="sd"> extracted_species_ion_names</span>
|
||||
|
||||
@@ -796,14 +797,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_extracted_species_list</span> <span class="o">=</span> <span class="n">extracted_species_list</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_aq_solvent_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_aq_solvent_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_aq_solvent_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_aq_solvent_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_aq_solvent_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_aq_solvent_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns aqueous solvent density (g/L)</span>
|
||||
|
||||
<span class="sd"> :return: aq_solvent_rho: (float) density of aqueous solvent</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_aq_solvent_rho</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_aq_solvent_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_aq_solvent_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_aq_solvent_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">aq_solvent_rho</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_aq_solvent_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_aq_solvent_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_aq_solvent_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">aq_solvent_rho</span><span class="p">):</span>
|
||||
<span class="sd">"""Changes aqueous solvent density (g/L) to input aq_solvent_rho</span>
|
||||
|
||||
<span class="sd"> :param aq_solvent_rho: (float) density of aqueous solvent</span>
|
||||
@@ -811,14 +812,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_aq_solvent_rho</span> <span class="o">=</span> <span class="n">aq_solvent_rho</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_extractant_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_extractant_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_extractant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_extractant_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_extractant_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_extractant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns extractant density (g/L)</span>
|
||||
|
||||
<span class="sd"> :return: extractant_rho: (float) density of extractant</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_extractant_rho</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_extractant_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_extractant_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_extractant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extractant_rho</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_extractant_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_extractant_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_extractant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extractant_rho</span><span class="p">):</span>
|
||||
<span class="sd">"""Changes extractant density (g/L) to input extractant_rho</span>
|
||||
|
||||
<span class="sd"> :param extractant_rho: (float) density of extractant</span>
|
||||
@@ -826,14 +827,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_extractant_rho</span> <span class="o">=</span> <span class="n">extractant_rho</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_diluant_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_diluant_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_diluant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_diluant_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_diluant_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_diluant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns diluant density (g/L)</span>
|
||||
|
||||
<span class="sd"> :return: diluant_rho: (float) density of diluant</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_diluant_rho</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_diluant_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_diluant_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_diluant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">diluant_rho</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_diluant_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_diluant_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_diluant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">diluant_rho</span><span class="p">):</span>
|
||||
<span class="sd">"""Changes diluant density (g/L) to input diluant_rho</span>
|
||||
|
||||
<span class="sd"> :param diluant_rho: (float) density of diluant</span>
|
||||
@@ -846,7 +847,7 @@
|
||||
<span class="c1"># TODO: Change DataFrame structure to contain info about O/A ratio</span>
|
||||
<span class="c1"># TODO: Generalize code to more than just org and aq phase (3+ phases)</span>
|
||||
<span class="c1"># TODO: Handle multiple electrolytes ie. NO3- with Cl-</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_in_moles"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_in_moles">[docs]</a> <span class="k">def</span> <span class="nf">set_in_moles</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">feed_vol</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_in_moles"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_in_moles">[docs]</a> <span class="k">def</span> <span class="nf">set_in_moles</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">feed_vol</span><span class="p">):</span>
|
||||
<span class="sd">"""Function that initializes mole fractions to input feed_vol</span>
|
||||
|
||||
<span class="sd"> This function is called at initialization</span>
|
||||
@@ -953,7 +954,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">update_predicted_dict</span><span class="p">()</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_in_moles"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_in_moles">[docs]</a> <span class="k">def</span> <span class="nf">get_in_moles</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="n">pd</span><span class="o">.</span><span class="n">DataFrame</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_in_moles"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_in_moles">[docs]</a> <span class="k">def</span> <span class="nf">get_in_moles</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="n">pd</span><span class="o">.</span><span class="n">DataFrame</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns the in_moles DataFrame which contains the initial mole</span>
|
||||
<span class="sd"> fractions of each species for each experiment</span>
|
||||
|
||||
@@ -961,7 +962,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_in_moles</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_objective_function"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_objective_function">[docs]</a> <span class="k">def</span> <span class="nf">set_objective_function</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">objective_function</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_objective_function"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_objective_function">[docs]</a> <span class="k">def</span> <span class="nf">set_objective_function</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">objective_function</span><span class="p">):</span>
|
||||
<span class="sd">"""Change objective function to input objective_function.</span>
|
||||
|
||||
<span class="sd"> See class docstring on "objective_function" for instructions</span>
|
||||
@@ -986,7 +987,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_objective_function</span> <span class="o">=</span> <span class="n">objective_function</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_objective_function"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_objective_function">[docs]</a> <span class="k">def</span> <span class="nf">get_objective_function</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_objective_function"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_objective_function">[docs]</a> <span class="k">def</span> <span class="nf">get_objective_function</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""Returns objective function</span>
|
||||
|
||||
<span class="sd"> :return: objective_function: (func) Objective function to quantify</span>
|
||||
@@ -994,7 +995,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_objective_function</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_optimizer"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_optimizer">[docs]</a> <span class="k">def</span> <span class="nf">set_optimizer</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">optimizer</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_optimizer"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_optimizer">[docs]</a> <span class="k">def</span> <span class="nf">set_optimizer</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">optimizer</span><span class="p">):</span>
|
||||
<span class="sd">"""Change optimizer function to input optimizer.</span>
|
||||
|
||||
<span class="sd"> See class docstring on "optimizer" for instructions</span>
|
||||
@@ -1019,7 +1020,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_optimizer</span> <span class="o">=</span> <span class="n">optimizer</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_optimizer"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_optimizer">[docs]</a> <span class="k">def</span> <span class="nf">get_optimizer</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_optimizer"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_optimizer">[docs]</a> <span class="k">def</span> <span class="nf">get_optimizer</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""Returns objective function</span>
|
||||
|
||||
<span class="sd"> :return: optimizer: (func) Optimizer function to minimize objective</span>
|
||||
@@ -1027,7 +1028,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_optimizer</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_temp_xml_file_path"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_temp_xml_file_path">[docs]</a> <span class="k">def</span> <span class="nf">get_temp_xml_file_path</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_temp_xml_file_path"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_temp_xml_file_path">[docs]</a> <span class="k">def</span> <span class="nf">get_temp_xml_file_path</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""Returns path to temporary xml file.</span>
|
||||
|
||||
<span class="sd"> This xml file is a duplicate of the phases_xml_file name and is</span>
|
||||
@@ -1038,7 +1039,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_temp_xml_file_path</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_temp_xml_file_path"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_temp_xml_file_path">[docs]</a> <span class="k">def</span> <span class="nf">set_temp_xml_file_path</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">temp_xml_file_path</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_temp_xml_file_path"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_temp_xml_file_path">[docs]</a> <span class="k">def</span> <span class="nf">set_temp_xml_file_path</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">temp_xml_file_path</span><span class="p">):</span>
|
||||
<span class="sd">"""Changes temporary xml file path to input temp_xml_file_path.</span>
|
||||
|
||||
<span class="sd"> This xml file is a duplicate of the phases_xml_file name and is</span>
|
||||
@@ -1050,7 +1051,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_temp_xml_file_path</span> <span class="o">=</span> <span class="n">temp_xml_file_path</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_dependant_params_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_dependant_params_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_dependant_params_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_dependant_params_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_dependant_params_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_dependant_params_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Returns the dependant_params_dict</span>
|
||||
|
||||
@@ -1059,7 +1060,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_dependant_params_dict</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_dependant_params_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_dependant_params_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_dependant_params_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">dependant_params_dict</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_dependant_params_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_dependant_params_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_dependant_params_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">dependant_params_dict</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Sets the dependant_params_dict</span>
|
||||
|
||||
@@ -1069,7 +1070,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_dependant_params_dict</span> <span class="o">=</span> <span class="n">dependant_params_dict</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_custom_objects_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_custom_objects_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Returns the custom_objects_dict</span>
|
||||
|
||||
@@ -1078,7 +1079,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_custom_objects_dict</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_custom_objects_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">custom_objects_dict</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_custom_objects_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">custom_objects_dict</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Sets the custom_objects_dict</span>
|
||||
|
||||
@@ -1092,7 +1093,7 @@
|
||||
<span class="c1"># equilibrium pH to measured value. Will be useful for saponification</span>
|
||||
<span class="c1"># TODO: Find way to add saponification to model.</span>
|
||||
<span class="c1"># Maybe use fsolve to match experimental equilibrium pH</span>
|
||||
<div class="viewcode-block" id="LLEPE.update_predicted_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.update_predicted_dict">[docs]</a> <span class="k">def</span> <span class="nf">update_predicted_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
|
||||
<div class="viewcode-block" id="LLEPE.update_predicted_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.update_predicted_dict">[docs]</a> <span class="k">def</span> <span class="nf">update_predicted_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
|
||||
<span class="n">phases_xml_filename</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
|
||||
<span class="n">phase_names</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
|
||||
<span class="sd">"""Function that computes the predicted equilibrium concentrations</span>
|
||||
@@ -1159,7 +1160,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_predicted_dict</span> <span class="o">=</span> <span class="n">predicted_dict</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_predicted_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_predicted_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_predicted_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_predicted_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_predicted_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_predicted_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""Returns predicted dictionary of species concentrations</span>
|
||||
<span class="sd"> that xml parameters predicts given current in_moles</span>
|
||||
|
||||
@@ -1223,7 +1224,7 @@
|
||||
<span class="n">objective_values</span> <span class="o">=</span> <span class="n">objective_values</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span>
|
||||
<span class="k">return</span> <span class="n">objective_values</span>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.fit"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.fit">[docs]</a> <span class="k">def</span> <span class="nf">fit</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
|
||||
<div class="viewcode-block" id="LLEPE.fit"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.fit">[docs]</a> <span class="k">def</span> <span class="nf">fit</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
|
||||
<span class="n">objective_function</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
|
||||
<span class="n">optimizer</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
|
||||
<span class="n">objective_kwargs</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
|
||||
@@ -1266,7 +1267,7 @@
|
||||
|
||||
<span class="k">return</span> <span class="n">opt_dict</span><span class="p">,</span> <span class="n">obj_value</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.update_xml"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.update_xml">[docs]</a> <span class="k">def</span> <span class="nf">update_xml</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
|
||||
<div class="viewcode-block" id="LLEPE.update_xml"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.update_xml">[docs]</a> <span class="k">def</span> <span class="nf">update_xml</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
|
||||
<span class="n">info_dict</span><span class="p">,</span>
|
||||
<span class="n">phases_xml_filename</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
|
||||
<span class="n">dependant_params_dict</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
|
||||
@@ -1373,7 +1374,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">set_phases</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">_phases_xml_filename</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">_phase_names</span><span class="p">)</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.update_custom_objects_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.update_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">update_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">info_dict</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.update_custom_objects_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.update_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">update_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">info_dict</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> updates internal custom_objects_dict with info_dict</span>
|
||||
|
||||
@@ -1398,7 +1399,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_custom_objects_dict</span> <span class="o">=</span> <span class="n">custom_objects_dict</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.parity_plot"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.parity_plot">[docs]</a> <span class="k">def</span> <span class="nf">parity_plot</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
|
||||
<div class="viewcode-block" id="LLEPE.parity_plot"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.parity_plot">[docs]</a> <span class="k">def</span> <span class="nf">parity_plot</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
|
||||
<span class="n">compared_value</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
|
||||
<span class="n">c_data</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
|
||||
<span class="n">c_label</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
|
||||
@@ -1544,7 +1545,7 @@
|
||||
<span class="n">plt</span><span class="o">.</span><span class="n">savefig</span><span class="p">(</span><span class="n">save_path</span><span class="p">,</span> <span class="n">bbox_inches</span><span class="o">=</span><span class="s1">'tight'</span><span class="p">)</span>
|
||||
<span class="k">return</span> <span class="n">fig</span><span class="p">,</span> <span class="n">ax</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.r_squared"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.r_squared">[docs]</a> <span class="k">def</span> <span class="nf">r_squared</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">compared_value</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.r_squared"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.r_squared">[docs]</a> <span class="k">def</span> <span class="nf">r_squared</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">compared_value</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
|
||||
<span class="sd">"""r-squared value comparing measured and predicted compared value</span>
|
||||
|
||||
<span class="sd"> Closer to 1, the better the model's predictions.</span>
|
||||
@@ -1584,7 +1585,7 @@
|
||||
<span class="n">r_2</span> <span class="o">=</span> <span class="p">(</span><span class="mi">1</span> <span class="o">-</span> <span class="n">num</span> <span class="o">/</span> <span class="n">den</span><span class="p">)</span>
|
||||
<span class="k">return</span> <span class="n">r_2</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.plot_3d_data"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.plot_3d_data">[docs]</a> <span class="nd">@staticmethod</span>
|
||||
<div class="viewcode-block" id="LLEPE.plot_3d_data"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.plot_3d_data">[docs]</a> <span class="nd">@staticmethod</span>
|
||||
<span class="k">def</span> <span class="nf">plot_3d_data</span><span class="p">(</span><span class="n">x_data</span><span class="p">,</span>
|
||||
<span class="n">y_data</span><span class="p">,</span>
|
||||
<span class="n">z_data</span><span class="p">,</span>
|
||||
@@ -1646,7 +1647,7 @@
|
||||
|
||||
<div role="contentinfo">
|
||||
<p>
|
||||
© Copyright 2020, Argonne National Laboratory
|
||||
© Copyright 2020, UChicago Argonne, LLC.
|
||||
|
||||
</p>
|
||||
</div>
|
||||
|
||||
Reference in New Issue
Block a user