rename for rtd

master
titusquah 5 years ago
parent e66989a4cd
commit 5ce76bb867

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@ -1,4 +1,4 @@
# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config: 09c8b5742a1f96cda53a1848d8ac9ec1
config: fdde7da710e99305b2f90b2ffb8f91ce
tags: 645f666f9bcd5a90fca523b33c5a78b7

@ -85,10 +85,11 @@
<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>
</ul>
@ -151,7 +152,6 @@
<h1>All modules for which code is available</h1>
<ul><li><a href="llepe/llepe.html">llepe.llepe</a></li>
<li><a href="reeps/reeps.html">reeps.reeps</a></li>
</ul>
</div>
@ -164,7 +164,7 @@
<div role="contentinfo">
<p>
&copy; Copyright 2020, Titus Quah, Nwike Iloeje
&copy; Copyright 2020, UChicago Argonne, LLC.
</p>
</div>

@ -85,10 +85,11 @@
<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>
</ul>
@ -169,7 +170,7 @@
<span class="kn">from</span> <span class="nn">.utils</span> <span class="kn">import</span> <span class="n">set_size</span>
<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>
<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>
<span class="sa">r</span><span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Liquid-Liquid Extraction Parameter estimator</span>
@ -180,7 +181,7 @@
<span class="sd"> must be the same order as they appear in the xml, complex_names and</span>
<span class="sd"> extracted_species_ion_names.</span>
<span class="sd"> For example, say in exp_csv_filename&#39;s csv, ES_1 is Nd ES_2 is Pr,</span>
<span class="sd"> For example, say in exp_data, ES_1 is Nd ES_2 is Pr,</span>
<span class="sd"> and</span>
<span class="sd"> .. code-block:: python</span>
@ -191,7 +192,7 @@
<span class="sd"> Then:</span>
<span class="sd"> The csvs column ordering must be:</span>
<span class="sd"> The exp_data column ordering must be (names do not matter):</span>
<span class="sd"> [h_i, h_eq, z_i, z_eq, Nd_aq_i, Nd_aq_eq, Nd_d_eq,</span>
<span class="sd"> Pr_aq_i, Pr_aq_eq, Pr_d_eq]</span>
@ -526,7 +527,8 @@
<span class="bp">self</span><span class="o">.</span><span class="n">_predicted_dict</span> <span class="o">=</span> <span class="kc">None</span>
<span class="bp">self</span><span class="o">.</span><span class="n">update_predicted_dict</span><span class="p">()</span>
<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>
<span class="c1"># TODO: move scipy_minimize to optimizers</span>
<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>
<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>
<span class="sd">&quot;&quot;&quot; The default optimizer for LLEPE</span>
@ -560,7 +562,8 @@
<span class="n">est_parameters</span> <span class="o">=</span> <span class="n">res</span><span class="o">.</span><span class="n">x</span>
<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>
<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>
<span class="c1"># TODO: move log_mean_squared_error to objectives</span>
<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">&quot;&quot;&quot;Default objective function for LLEPE</span>
<span class="sd"> Returns the log mean squared error of</span>
@ -584,14 +587,14 @@
<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">-&gt;</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">-&gt;</span> <span class="n">pd</span><span class="o">.</span><span class="n">DataFrame</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;Returns the experimental DataFrame</span>
<span class="sd"> :return: (pd.DataFrame) Experimental data</span>
<span class="sd"> &quot;&quot;&quot;</span>
<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">&quot;&quot;&quot;Changes the experimental DataFrame to input exp_csv_filename data</span>
<span class="sd"> and renames columns to internal LLEPE names</span>
@ -632,7 +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">-&gt;</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">-&gt;</span> <span class="nb">list</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Returns the list of Cantera solutions</span>
@ -640,7 +643,7 @@
<span class="sd"> &quot;&quot;&quot;</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_phases</span></div>
<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>
<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">&quot;&quot;&quot;Change list of Cantera solutions by inputting</span>
<span class="sd"> new xml file name and phase names</span>
@ -673,7 +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">-&gt;</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">-&gt;</span> <span class="nb">dict</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> Returns the dictionary containing optimization information</span>
@ -682,7 +685,7 @@
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;</span>
<span class="sd"> Change the dictionary to input opt_dict.</span>
@ -698,14 +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">-&gt;</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">-&gt;</span> <span class="nb">str</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;Returns aq_solvent_name</span>
<span class="sd"> :return: aq_solvent_name: (str) name of aqueous solvent in xml file</span>
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot; 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>
@ -713,14 +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">-&gt;</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">-&gt;</span> <span class="nb">str</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;Returns extractant name</span>
<span class="sd"> :return: extractant_name: (str) name of extractant in xml file</span>
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;</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>
@ -728,13 +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">-&gt;</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">-&gt;</span> <span class="nb">str</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot; Returns diluant name</span>
<span class="sd"> :return: diluant_name: (str) name of diluant in xml file</span>
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;</span>
<span class="sd"> Change diluant_name to input diluant_name</span>
@ -743,14 +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">-&gt;</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">-&gt;</span> <span class="nb">list</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;Returns list of complex names</span>
<span class="sd"> :return: complex_names: (list) names of complexes in xml file.</span>
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;Change complex names list to input complex_names</span>
<span class="sd"> :param complex_names: (list) names of complexes in xml file.</span>
@ -758,7 +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">-&gt;</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">-&gt;</span> <span class="nb">list</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;Returns list of extracted species ion names</span>
<span class="sd"> :return: extracted_species_ion_names: (list) names of</span>
@ -766,7 +769,7 @@
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;Change list of extracted species ion names to input</span>
<span class="sd"> extracted_species_ion_names</span>
@ -776,7 +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">-&gt;</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">-&gt;</span> <span class="nb">list</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;Returns list of extracted species names</span>
<span class="sd"> :return: extracted_species_list: (list) names of extracted species in</span>
@ -784,7 +787,7 @@
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;Change list of extracted species ion names to input</span>
<span class="sd"> extracted_species_ion_names</span>
@ -794,14 +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">-&gt;</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">-&gt;</span> <span class="nb">str</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;Returns aqueous solvent density (g/L)</span>
<span class="sd"> :return: aq_solvent_rho: (float) density of aqueous solvent</span>
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;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>
@ -809,14 +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">-&gt;</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">-&gt;</span> <span class="nb">str</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;Returns extractant density (g/L)</span>
<span class="sd"> :return: extractant_rho: (float) density of extractant</span>
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;Changes extractant density (g/L) to input extractant_rho</span>
<span class="sd"> :param extractant_rho: (float) density of extractant</span>
@ -824,14 +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">-&gt;</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">-&gt;</span> <span class="nb">str</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;Returns diluant density (g/L)</span>
<span class="sd"> :return: diluant_rho: (float) density of diluant</span>
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;Changes diluant density (g/L) to input diluant_rho</span>
<span class="sd"> :param diluant_rho: (float) density of diluant</span>
@ -839,7 +842,12 @@
<span class="bp">self</span><span class="o">.</span><span class="n">_diluant_rho</span> <span class="o">=</span> <span class="n">diluant_rho</span>
<span class="k">return</span> <span class="kc">None</span></div>
<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>
<span class="c1"># TODO: Change input DataFrame structure to contain information about</span>
<span class="c1"># other species like NaCl</span>
<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/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">&quot;&quot;&quot;Function that initializes mole fractions to input feed_vol</span>
<span class="sd"> This function is called at initialization</span>
@ -922,7 +930,7 @@
<span class="k">for</span> <span class="n">extracted_species</span> <span class="ow">in</span> <span class="n">extracted_species_list</span><span class="p">])</span>
<span class="n">extracted_species_charge_sum</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">extracted_species_charges</span> <span class="o">*</span> <span class="n">extracted_species_moles</span><span class="p">)</span>
<span class="n">chlorine_moles</span> <span class="o">=</span> <span class="n">extracted_species_charge_sum</span> <span class="o">+</span> <span class="n">h_plus_moles</span>
<span class="n">anion_moles</span> <span class="o">=</span> <span class="n">extracted_species_charge_sum</span> <span class="o">+</span> <span class="n">h_plus_moles</span>
<span class="n">extractant_moles</span> <span class="o">=</span> <span class="n">feed_vol</span> <span class="o">*</span> <span class="n">row</span><span class="p">[</span><span class="s1">&#39;z_i&#39;</span><span class="p">]</span>
<span class="n">extractant_vol</span> <span class="o">=</span> <span class="n">extractant_moles</span> <span class="o">*</span> <span class="n">extractant_mw</span> <span class="o">/</span> <span class="n">extractant_rho</span>
<span class="n">diluant_vol</span> <span class="o">=</span> <span class="n">feed_vol</span> <span class="o">-</span> <span class="n">extractant_vol</span>
@ -932,7 +940,7 @@
<span class="n">species_moles_aq</span> <span class="o">=</span> <span class="p">[</span><span class="n">aq_phase_solvent_moles</span><span class="p">,</span>
<span class="n">h_plus_moles</span><span class="p">,</span>
<span class="n">hydroxide_ions</span><span class="p">,</span>
<span class="n">chlorine_moles</span><span class="p">]</span>
<span class="n">anion_moles</span><span class="p">]</span>
<span class="n">species_moles_aq</span><span class="o">.</span><span class="n">extend</span><span class="p">(</span><span class="nb">list</span><span class="p">(</span><span class="n">extracted_species_moles</span><span class="p">))</span>
<span class="n">species_moles_org</span> <span class="o">=</span> <span class="p">[</span><span class="n">extractant_moles</span><span class="p">,</span> <span class="n">diluant_moles</span><span class="p">]</span>
<span class="n">species_moles_org</span><span class="o">.</span><span class="n">extend</span><span class="p">(</span><span class="nb">list</span><span class="p">(</span><span class="n">complex_moles</span><span class="p">))</span>
@ -946,7 +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">-&gt;</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">-&gt;</span> <span class="n">pd</span><span class="o">.</span><span class="n">DataFrame</span><span class="p">:</span>
<span class="sd">&quot;&quot;&quot;Returns the in_moles DataFrame which contains the initial mole</span>
<span class="sd"> fractions of each species for each experiment</span>
@ -954,7 +962,7 @@
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;Change objective function to input objective_function.</span>
<span class="sd"> See class docstring on &quot;objective_function&quot; for instructions</span>
@ -979,7 +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">&quot;&quot;&quot;Returns objective function</span>
<span class="sd"> :return: objective_function: (func) Objective function to quantify</span>
@ -987,7 +995,7 @@
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;Change optimizer function to input optimizer.</span>
<span class="sd"> See class docstring on &quot;optimizer&quot; for instructions</span>
@ -1012,7 +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">&quot;&quot;&quot;Returns objective function</span>
<span class="sd"> :return: optimizer: (func) Optimizer function to minimize objective</span>
@ -1020,7 +1028,7 @@
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;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>
@ -1031,7 +1039,7 @@
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;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>
@ -1043,7 +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">&quot;&quot;&quot;</span>
<span class="sd"> Returns the dependant_params_dict</span>
@ -1052,7 +1060,7 @@
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;</span>
<span class="sd"> Sets the dependant_params_dict</span>
@ -1062,7 +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">&quot;&quot;&quot;</span>
<span class="sd"> Returns the custom_objects_dict</span>
@ -1071,7 +1079,7 @@
<span class="sd"> &quot;&quot;&quot;</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">&quot;&quot;&quot;</span>
<span class="sd"> Sets the custom_objects_dict</span>
@ -1081,7 +1089,11 @@
<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.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>
<span class="c1"># TODO: Change DataFrame strucutre to contain info whether to set</span>
<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/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">&quot;&quot;&quot;Function that computes the predicted equilibrium concentrations</span>
@ -1148,7 +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">&quot;&quot;&quot;Returns predicted dictionary of species concentrations</span>
<span class="sd"> that xml parameters predicts given current in_moles</span>
@ -1212,7 +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>
@ -1255,7 +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>
@ -1362,7 +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">&quot;&quot;&quot;</span>
<span class="sd"> updates internal custom_objects_dict with info_dict</span>
@ -1387,7 +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>
@ -1496,7 +1508,9 @@
<span class="n">filtered_meas</span> <span class="o">=</span> <span class="n">filtered_data</span><span class="p">[</span><span class="s1">&#39;meas&#39;</span><span class="p">]</span>
<span class="n">filtered_pred</span> <span class="o">=</span> <span class="n">filtered_data</span><span class="p">[</span><span class="s1">&#39;pred&#39;</span><span class="p">]</span>
<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">filtered_pred</span><span class="p">)</span> <span class="o">!=</span> <span class="mi">0</span><span class="p">:</span>
<span class="n">ax</span><span class="o">.</span><span class="n">scatter</span><span class="p">(</span><span class="n">filtered_meas</span><span class="p">,</span> <span class="n">filtered_pred</span><span class="p">,</span> <span class="n">label</span><span class="o">=</span><span class="n">label</span><span class="p">)</span>
<span class="n">ax</span><span class="o">.</span><span class="n">scatter</span><span class="p">(</span><span class="n">filtered_meas</span><span class="p">,</span>
<span class="n">filtered_pred</span><span class="p">,</span>
<span class="n">label</span><span class="o">=</span><span class="n">label</span><span class="p">)</span>
<span class="k">if</span> <span class="n">legend</span><span class="p">:</span>
<span class="n">ax</span><span class="o">.</span><span class="n">legend</span><span class="p">(</span><span class="n">loc</span><span class="o">=</span><span class="s1">&#39;best&#39;</span><span class="p">)</span>
@ -1531,7 +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">&#39;tight&#39;</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">&quot;&quot;&quot;r-squared value comparing measured and predicted compared value</span>
<span class="sd"> Closer to 1, the better the model&#39;s predictions.</span>
@ -1571,7 +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>
@ -1581,6 +1595,8 @@
<span class="n">z_label</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>
<span class="sd">&quot;&quot;&quot;</span>
<span class="sd"> THis is for plotting 3d scatter plots.</span>
<span class="sd"> We suggest use matplotlib&#39;s ax.scatter to make 3d plots.</span>
<span class="sd"> :param x_data: (list) list of data for x axis</span>
<span class="sd"> :param y_data: (list) list of data for y axis</span>
@ -1631,7 +1647,7 @@
<div role="contentinfo">
<p>
&copy; Copyright 2020, Titus Quah, Nwike Iloeje
&copy; Copyright 2020, UChicago Argonne, LLC.
</p>
</div>

File diff suppressed because it is too large Load Diff

@ -0,0 +1,61 @@
.. _about:
************
About
************
Authors
=============
Titus Quah, University of Utah, <titus{dot}quah{at}gmail{dot}com>
Nwike Iloeje, Argonne National Laboratory, <ciloeje{at}anl{dot}gov>
Acknowledgements
================
Based upon work supported by funding from Argonne National Laboratory provided by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE), under contract DE-AC02-06CH11357
References
==========
If you use LLEPE in your research , we kindly request that you cite the package as follows:
T. Quah and C. O. Iloeje, “Liquid--Liquid Extraction Thermodynamic Parameter Estimator (LLEPE) for Multicomponent Separation Systems,” in Materials Processing Fundamentals 2021, 2021, pp. 107120, doi: https://doi.org/10.1007/978-3-030-65253-1_9.
License
=======
::
Copyright © 2020, UChicago Argonne, LLC
All Rights Reserved
Software Name: LLEPE
By: Argonne National Laboratory, University of Utah
OPEN SOURCE LICENSE
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
1. Redistributions of source code must retain the above copyright notice,
this list of conditions and the following disclaimer.
2. Redistributions in binary form must reproduce the above copyright notice,
this list of conditions and the following disclaimer in the documentation
and/or other materials provided with the distribution.
3. Neither the name of the copyright holder nor the names of its contributors
may be used to endorse or promote products derived from this software without
specific prior written permission.
******************************************************************************************************
DISCLAIMER
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED.
IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT,
INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT
NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA,
OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY
OF SUCH DAMAGE.
***************************************************************************************************

@ -24,17 +24,17 @@ To install the latest master version:
.. code-block:: bash
pip install git+https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git
pip install git+https://github.com/ANL-CEEESA/LLEPE.git
Development version
===================
To contribute to Stable-Baselines, with support for running tests and building the documentation.
To contribute to LLEPE, with support for running tests and building the documentation.
.. code-block:: bash
git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git && cd parameter-estimation
git clone https://github.com/ANL-CEEESA/LLEPE.git
pip install -e .[docs,tests]

@ -1,9 +1,8 @@
.. reeps documentation master file, created by Titus Quah
sphinx-quickstart on Tue Jun 9 10:13:23 2020.
You can adapt this file completely to your liking, but it should at least
contain the root `toctree` directive.
.. LLEPE: Liquid-Liquid Equilibrium Parameter Estimator
Copyright (C) 2020, UChicago Argonne, LLC. All rights reserved.
Released under the modified BSD license. See LICENSE for more details.
Welcome to llepe's docs! - the Liquid-Liquid Extraction Parameter Estimator
Welcome to LLEPE's docs! - the Liquid-Liquid Extraction Parameter Estimator
===========================================================================
LLEPE is a package for thermodynamic parameter estimation for liquid-liquid extraction modeling
@ -19,12 +18,13 @@ Error between predicted and experimental data is then minimized.
guide/install
guide/quickstart
guide/about
.. toctree::
:maxdepth: 1
:caption: Searchers
modules/reeps
modules/LLEPE

@ -1,4 +1,4 @@
.. _reeps:
.. _LLEPE:
.. automodule:: llepe

@ -1,4 +1,4 @@
.. _reeps:
.. _LLEPE:
.. automodule:: llepe

@ -1,701 +0,0 @@
@import url("basic.css");
/* -- page layout ----------------------------------------------------------- */
body {
font-family: Georgia, serif;
font-size: 17px;
background-color: #fff;
color: #000;
margin: 0;
padding: 0;
}
div.document {
width: 940px;
margin: 30px auto 0 auto;
}
div.documentwrapper {
float: left;
width: 100%;
}
div.bodywrapper {
margin: 0 0 0 220px;
}
div.sphinxsidebar {
width: 220px;
font-size: 14px;
line-height: 1.5;
}
hr {
border: 1px solid #B1B4B6;
}
div.body {
background-color: #fff;
color: #3E4349;
padding: 0 30px 0 30px;
}
div.body > .section {
text-align: left;
}
div.footer {
width: 940px;
margin: 20px auto 30px auto;
font-size: 14px;
color: #888;
text-align: right;
}
div.footer a {
color: #888;
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p.caption {
font-family: inherit;
font-size: inherit;
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div.relations {
display: none;
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div.sphinxsidebar a {
color: #444;
text-decoration: none;
border-bottom: 1px dotted #999;
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div.sphinxsidebar a:hover {
border-bottom: 1px solid #999;
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div.sphinxsidebarwrapper {
padding: 18px 10px;
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div.sphinxsidebarwrapper p.logo {
padding: 0;
margin: -10px 0 0 0px;
text-align: center;
}
div.sphinxsidebarwrapper h1.logo {
margin-top: -10px;
text-align: center;
margin-bottom: 5px;
text-align: left;
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div.sphinxsidebarwrapper h1.logo-name {
margin-top: 0px;
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div.sphinxsidebarwrapper p.blurb {
margin-top: 0;
font-style: normal;
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div.sphinxsidebar h3,
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font-family: Georgia, serif;
color: #444;
font-size: 24px;
font-weight: normal;
margin: 0 0 5px 0;
padding: 0;
}
div.sphinxsidebar h4 {
font-size: 20px;
}
div.sphinxsidebar h3 a {
color: #444;
}
div.sphinxsidebar p.logo a,
div.sphinxsidebar h3 a,
div.sphinxsidebar p.logo a:hover,
div.sphinxsidebar h3 a:hover {
border: none;
}
div.sphinxsidebar p {
color: #555;
margin: 10px 0;
}
div.sphinxsidebar ul {
margin: 10px 0;
padding: 0;
color: #000;
}
div.sphinxsidebar ul li.toctree-l1 > a {
font-size: 120%;
}
div.sphinxsidebar ul li.toctree-l2 > a {
font-size: 110%;
}
div.sphinxsidebar input {
border: 1px solid #CCC;
font-family: Georgia, serif;
font-size: 1em;
}
div.sphinxsidebar hr {
border: none;
height: 1px;
color: #AAA;
background: #AAA;
text-align: left;
margin-left: 0;
width: 50%;
}
div.sphinxsidebar .badge {
border-bottom: none;
}
div.sphinxsidebar .badge:hover {
border-bottom: none;
}
/* To address an issue with donation coming after search */
div.sphinxsidebar h3.donation {
margin-top: 10px;
}
/* -- body styles ----------------------------------------------------------- */
a {
color: #004B6B;
text-decoration: underline;
}
a:hover {
color: #6D4100;
text-decoration: underline;
}
div.body h1,
div.body h2,
div.body h3,
div.body h4,
div.body h5,
div.body h6 {
font-family: Georgia, serif;
font-weight: normal;
margin: 30px 0px 10px 0px;
padding: 0;
}
div.body h1 { margin-top: 0; padding-top: 0; font-size: 240%; }
div.body h2 { font-size: 180%; }
div.body h3 { font-size: 150%; }
div.body h4 { font-size: 130%; }
div.body h5 { font-size: 100%; }
div.body h6 { font-size: 100%; }
a.headerlink {
color: #DDD;
padding: 0 4px;
text-decoration: none;
}
a.headerlink:hover {
color: #444;
background: #EAEAEA;
}
div.body p, div.body dd, div.body li {
line-height: 1.4em;
}
div.admonition {
margin: 20px 0px;
padding: 10px 30px;
background-color: #EEE;
border: 1px solid #CCC;
}
div.admonition tt.xref, div.admonition code.xref, div.admonition a tt {
background-color: #FBFBFB;
border-bottom: 1px solid #fafafa;
}
div.admonition p.admonition-title {
font-family: Georgia, serif;
font-weight: normal;
font-size: 24px;
margin: 0 0 10px 0;
padding: 0;
line-height: 1;
}
div.admonition p.last {
margin-bottom: 0;
}
div.highlight {
background-color: #fff;
}
dt:target, .highlight {
background: #FAF3E8;
}
div.warning {
background-color: #FCC;
border: 1px solid #FAA;
}
div.danger {
background-color: #FCC;
border: 1px solid #FAA;
-moz-box-shadow: 2px 2px 4px #D52C2C;
-webkit-box-shadow: 2px 2px 4px #D52C2C;
box-shadow: 2px 2px 4px #D52C2C;
}
div.error {
background-color: #FCC;
border: 1px solid #FAA;
-moz-box-shadow: 2px 2px 4px #D52C2C;
-webkit-box-shadow: 2px 2px 4px #D52C2C;
box-shadow: 2px 2px 4px #D52C2C;
}
div.caution {
background-color: #FCC;
border: 1px solid #FAA;
}
div.attention {
background-color: #FCC;
border: 1px solid #FAA;
}
div.important {
background-color: #EEE;
border: 1px solid #CCC;
}
div.note {
background-color: #EEE;
border: 1px solid #CCC;
}
div.tip {
background-color: #EEE;
border: 1px solid #CCC;
}
div.hint {
background-color: #EEE;
border: 1px solid #CCC;
}
div.seealso {
background-color: #EEE;
border: 1px solid #CCC;
}
div.topic {
background-color: #EEE;
}
p.admonition-title {
display: inline;
}
p.admonition-title:after {
content: ":";
}
pre, tt, code {
font-family: 'Consolas', 'Menlo', 'DejaVu Sans Mono', 'Bitstream Vera Sans Mono', monospace;
font-size: 0.9em;
}
.hll {
background-color: #FFC;
margin: 0 -12px;
padding: 0 12px;
display: block;
}
img.screenshot {
}
tt.descname, tt.descclassname, code.descname, code.descclassname {
font-size: 0.95em;
}
tt.descname, code.descname {
padding-right: 0.08em;
}
img.screenshot {
-moz-box-shadow: 2px 2px 4px #EEE;
-webkit-box-shadow: 2px 2px 4px #EEE;
box-shadow: 2px 2px 4px #EEE;
}
table.docutils {
border: 1px solid #888;
-moz-box-shadow: 2px 2px 4px #EEE;
-webkit-box-shadow: 2px 2px 4px #EEE;
box-shadow: 2px 2px 4px #EEE;
}
table.docutils td, table.docutils th {
border: 1px solid #888;
padding: 0.25em 0.7em;
}
table.field-list, table.footnote {
border: none;
-moz-box-shadow: none;
-webkit-box-shadow: none;
box-shadow: none;
}
table.footnote {
margin: 15px 0;
width: 100%;
border: 1px solid #EEE;
background: #FDFDFD;
font-size: 0.9em;
}
table.footnote + table.footnote {
margin-top: -15px;
border-top: none;
}
table.field-list th {
padding: 0 0.8em 0 0;
}
table.field-list td {
padding: 0;
}
table.field-list p {
margin-bottom: 0.8em;
}
/* Cloned from
* https://github.com/sphinx-doc/sphinx/commit/ef60dbfce09286b20b7385333d63a60321784e68
*/
.field-name {
-moz-hyphens: manual;
-ms-hyphens: manual;
-webkit-hyphens: manual;
hyphens: manual;
}
table.footnote td.label {
width: .1px;
padding: 0.3em 0 0.3em 0.5em;
}
table.footnote td {
padding: 0.3em 0.5em;
}
dl {
margin: 0;
padding: 0;
}
dl dd {
margin-left: 30px;
}
blockquote {
margin: 0 0 0 30px;
padding: 0;
}
ul, ol {
/* Matches the 30px from the narrow-screen "li > ul" selector below */
margin: 10px 0 10px 30px;
padding: 0;
}
pre {
background: #EEE;
padding: 7px 30px;
margin: 15px 0px;
line-height: 1.3em;
}
div.viewcode-block:target {
background: #ffd;
}
dl pre, blockquote pre, li pre {
margin-left: 0;
padding-left: 30px;
}
tt, code {
background-color: #ecf0f3;
color: #222;
/* padding: 1px 2px; */
}
tt.xref, code.xref, a tt {
background-color: #FBFBFB;
border-bottom: 1px solid #fff;
}
a.reference {
text-decoration: none;
border-bottom: 1px dotted #004B6B;
}
/* Don't put an underline on images */
a.image-reference, a.image-reference:hover {
border-bottom: none;
}
a.reference:hover {
border-bottom: 1px solid #6D4100;
}
a.footnote-reference {
text-decoration: none;
font-size: 0.7em;
vertical-align: top;
border-bottom: 1px dotted #004B6B;
}
a.footnote-reference:hover {
border-bottom: 1px solid #6D4100;
}
a:hover tt, a:hover code {
background: #EEE;
}
@media screen and (max-width: 870px) {
div.sphinxsidebar {
display: none;
}
div.document {
width: 100%;
}
div.documentwrapper {
margin-left: 0;
margin-top: 0;
margin-right: 0;
margin-bottom: 0;
}
div.bodywrapper {
margin-top: 0;
margin-right: 0;
margin-bottom: 0;
margin-left: 0;
}
ul {
margin-left: 0;
}
li > ul {
/* Matches the 30px from the "ul, ol" selector above */
margin-left: 30px;
}
.document {
width: auto;
}
.footer {
width: auto;
}
.bodywrapper {
margin: 0;
}
.footer {
width: auto;
}
.github {
display: none;
}
}
@media screen and (max-width: 875px) {
body {
margin: 0;
padding: 20px 30px;
}
div.documentwrapper {
float: none;
background: #fff;
}
div.sphinxsidebar {
display: block;
float: none;
width: 102.5%;
margin: 50px -30px -20px -30px;
padding: 10px 20px;
background: #333;
color: #FFF;
}
div.sphinxsidebar h3, div.sphinxsidebar h4, div.sphinxsidebar p,
div.sphinxsidebar h3 a {
color: #fff;
}
div.sphinxsidebar a {
color: #AAA;
}
div.sphinxsidebar p.logo {
display: none;
}
div.document {
width: 100%;
margin: 0;
}
div.footer {
display: none;
}
div.bodywrapper {
margin: 0;
}
div.body {
min-height: 0;
padding: 0;
}
.rtd_doc_footer {
display: none;
}
.document {
width: auto;
}
.footer {
width: auto;
}
.footer {
width: auto;
}
.github {
display: none;
}
}
/* misc. */
.revsys-inline {
display: none!important;
}
/* Make nested-list/multi-paragraph items look better in Releases changelog
* pages. Without this, docutils' magical list fuckery causes inconsistent
* formatting between different release sub-lists.
*/
div#changelog > div.section > ul > li > p:only-child {
margin-bottom: 0;
}
/* Hide fugly table cell borders in ..bibliography:: directive output */
table.docutils.citation, table.docutils.citation td, table.docutils.citation th {
border: none;
/* Below needed in some edge cases; if not applied, bottom shadows appear */
-moz-box-shadow: none;
-webkit-box-shadow: none;
box-shadow: none;
}
/* relbar */
.related {
line-height: 30px;
width: 100%;
font-size: 0.9rem;
}
.related.top {
border-bottom: 1px solid #EEE;
margin-bottom: 20px;
}
.related.bottom {
border-top: 1px solid #EEE;
}
.related ul {
padding: 0;
margin: 0;
list-style: none;
}
.related li {
display: inline;
}
nav#rellinks {
float: right;
}
nav#rellinks li+li:before {
content: "|";
}
nav#breadcrumbs li+li:before {
content: "\00BB";
}
/* Hide certain items when printing */
@media print {
div.related {
display: none;
}
}

@ -1,266 +0,0 @@
/*
* classic.css_t
* ~~~~~~~~~~~~~
*
* Sphinx stylesheet -- classic theme.
*
* :copyright: Copyright 2007-2020 by the Sphinx team, see AUTHORS.
* :license: BSD, see LICENSE for details.
*
*/
@import url("basic.css");
/* -- page layout ----------------------------------------------------------- */
html {
/* CSS hack for macOS's scrollbar (see #1125) */
background-color: #FFFFFF;
}
body {
font-family: sans-serif;
font-size: 100%;
background-color: #11303d;
color: #000;
margin: 0;
padding: 0;
}
div.document {
background-color: #1c4e63;
}
div.documentwrapper {
float: left;
width: 100%;
}
div.bodywrapper {
margin: 0 0 0 230px;
}
div.body {
background-color: #ffffff;
color: #000000;
padding: 0 20px 30px 20px;
}
div.footer {
color: #ffffff;
width: 100%;
padding: 9px 0 9px 0;
text-align: center;
font-size: 75%;
}
div.footer a {
color: #ffffff;
text-decoration: underline;
}
div.related {
background-color: #133f52;
line-height: 30px;
color: #ffffff;
}
div.related a {
color: #ffffff;
}
div.sphinxsidebar {
}
div.sphinxsidebar h3 {
font-family: 'Trebuchet MS', sans-serif;
color: #ffffff;
font-size: 1.4em;
font-weight: normal;
margin: 0;
padding: 0;
}
div.sphinxsidebar h3 a {
color: #ffffff;
}
div.sphinxsidebar h4 {
font-family: 'Trebuchet MS', sans-serif;
color: #ffffff;
font-size: 1.3em;
font-weight: normal;
margin: 5px 0 0 0;
padding: 0;
}
div.sphinxsidebar p {
color: #ffffff;
}
div.sphinxsidebar p.topless {
margin: 5px 10px 10px 10px;
}
div.sphinxsidebar ul {
margin: 10px;
padding: 0;
color: #ffffff;
}
div.sphinxsidebar a {
color: #98dbcc;
}
div.sphinxsidebar input {
border: 1px solid #98dbcc;
font-family: sans-serif;
font-size: 1em;
}
/* -- hyperlink styles ------------------------------------------------------ */
a {
color: #355f7c;
text-decoration: none;
}
a:visited {
color: #355f7c;
text-decoration: none;
}
a:hover {
text-decoration: underline;
}
/* -- body styles ----------------------------------------------------------- */
div.body h1,
div.body h2,
div.body h3,
div.body h4,
div.body h5,
div.body h6 {
font-family: 'Trebuchet MS', sans-serif;
background-color: #f2f2f2;
font-weight: normal;
color: #20435c;
border-bottom: 1px solid #ccc;
margin: 20px -20px 10px -20px;
padding: 3px 0 3px 10px;
}
div.body h1 { margin-top: 0; font-size: 200%; }
div.body h2 { font-size: 160%; }
div.body h3 { font-size: 140%; }
div.body h4 { font-size: 120%; }
div.body h5 { font-size: 110%; }
div.body h6 { font-size: 100%; }
a.headerlink {
color: #c60f0f;
font-size: 0.8em;
padding: 0 4px 0 4px;
text-decoration: none;
}
a.headerlink:hover {
background-color: #c60f0f;
color: white;
}
div.body p, div.body dd, div.body li, div.body blockquote {
text-align: justify;
line-height: 130%;
}
div.admonition p.admonition-title + p {
display: inline;
}
div.admonition p {
margin-bottom: 5px;
}
div.admonition pre {
margin-bottom: 5px;
}
div.admonition ul, div.admonition ol {
margin-bottom: 5px;
}
div.note {
background-color: #eee;
border: 1px solid #ccc;
}
div.seealso {
background-color: #ffc;
border: 1px solid #ff6;
}
div.topic {
background-color: #eee;
}
div.warning {
background-color: #ffe4e4;
border: 1px solid #f66;
}
p.admonition-title {
display: inline;
}
p.admonition-title:after {
content: ":";
}
pre {
padding: 5px;
background-color: #eeffcc;
color: #333333;
line-height: 120%;
border: 1px solid #ac9;
border-left: none;
border-right: none;
}
code {
background-color: #ecf0f3;
padding: 0 1px 0 1px;
font-size: 0.95em;
}
th, dl.field-list > dt {
background-color: #ede;
}
.warning code {
background: #efc2c2;
}
.note code {
background: #d6d6d6;
}
.viewcode-back {
font-family: sans-serif;
}
div.viewcode-block:target {
background-color: #f4debf;
border-top: 1px solid #ac9;
border-bottom: 1px solid #ac9;
}
div.code-block-caption {
color: #efefef;
background-color: #1c4e63;
}

@ -1 +0,0 @@
/* This file intentionally left blank. */

@ -1 +0,0 @@
@import url("classic.css");

@ -1,159 +0,0 @@
/*
* sidebar.js
* ~~~~~~~~~~
*
* This script makes the Sphinx sidebar collapsible.
*
* .sphinxsidebar contains .sphinxsidebarwrapper. This script adds
* in .sphixsidebar, after .sphinxsidebarwrapper, the #sidebarbutton
* used to collapse and expand the sidebar.
*
* When the sidebar is collapsed the .sphinxsidebarwrapper is hidden
* and the width of the sidebar and the margin-left of the document
* are decreased. When the sidebar is expanded the opposite happens.
* This script saves a per-browser/per-session cookie used to
* remember the position of the sidebar among the pages.
* Once the browser is closed the cookie is deleted and the position
* reset to the default (expanded).
*
* :copyright: Copyright 2007-2020 by the Sphinx team, see AUTHORS.
* :license: BSD, see LICENSE for details.
*
*/
$(function() {
// global elements used by the functions.
// the 'sidebarbutton' element is defined as global after its
// creation, in the add_sidebar_button function
var bodywrapper = $('.bodywrapper');
var sidebar = $('.sphinxsidebar');
var sidebarwrapper = $('.sphinxsidebarwrapper');
// for some reason, the document has no sidebar; do not run into errors
if (!sidebar.length) return;
// original margin-left of the bodywrapper and width of the sidebar
// with the sidebar expanded
var bw_margin_expanded = bodywrapper.css('margin-left');
var ssb_width_expanded = sidebar.width();
// margin-left of the bodywrapper and width of the sidebar
// with the sidebar collapsed
var bw_margin_collapsed = '.8em';
var ssb_width_collapsed = '.8em';
// colors used by the current theme
var dark_color = $('.related').css('background-color');
var light_color = $('.document').css('background-color');
function sidebar_is_collapsed() {
return sidebarwrapper.is(':not(:visible)');
}
function toggle_sidebar() {
if (sidebar_is_collapsed())
expand_sidebar();
else
collapse_sidebar();
}
function collapse_sidebar() {
sidebarwrapper.hide();
sidebar.css('width', ssb_width_collapsed);
bodywrapper.css('margin-left', bw_margin_collapsed);
sidebarbutton.css({
'margin-left': '0',
'height': bodywrapper.height()
});
sidebarbutton.find('span').text('»');
sidebarbutton.attr('title', _('Expand sidebar'));
document.cookie = 'sidebar=collapsed';
}
function expand_sidebar() {
bodywrapper.css('margin-left', bw_margin_expanded);
sidebar.css('width', ssb_width_expanded);
sidebarwrapper.show();
sidebarbutton.css({
'margin-left': ssb_width_expanded-12,
'height': bodywrapper.height()
});
sidebarbutton.find('span').text('«');
sidebarbutton.attr('title', _('Collapse sidebar'));
document.cookie = 'sidebar=expanded';
}
function add_sidebar_button() {
sidebarwrapper.css({
'float': 'left',
'margin-right': '0',
'width': ssb_width_expanded - 28
});
// create the button
sidebar.append(
'<div id="sidebarbutton"><span>&laquo;</span></div>'
);
var sidebarbutton = $('#sidebarbutton');
light_color = sidebarbutton.css('background-color');
// find the height of the viewport to center the '<<' in the page
var viewport_height;
if (window.innerHeight)
viewport_height = window.innerHeight;
else
viewport_height = $(window).height();
sidebarbutton.find('span').css({
'display': 'block',
'margin-top': (viewport_height - sidebar.position().top - 20) / 2
});
sidebarbutton.click(toggle_sidebar);
sidebarbutton.attr('title', _('Collapse sidebar'));
sidebarbutton.css({
'color': '#FFFFFF',
'border-left': '1px solid ' + dark_color,
'font-size': '1.2em',
'cursor': 'pointer',
'height': bodywrapper.height(),
'padding-top': '1px',
'margin-left': ssb_width_expanded - 12
});
sidebarbutton.hover(
function () {
$(this).css('background-color', dark_color);
},
function () {
$(this).css('background-color', light_color);
}
);
}
function set_position_from_cookie() {
if (!document.cookie)
return;
var items = document.cookie.split(';');
for(var k=0; k<items.length; k++) {
var key_val = items[k].split('=');
var key = key_val[0].replace(/ /, ""); // strip leading spaces
if (key == 'sidebar') {
var value = key_val[1];
if ((value == 'collapsed') && (!sidebar_is_collapsed()))
collapse_sidebar();
else if ((value == 'expanded') && (sidebar_is_collapsed()))
expand_sidebar();
}
}
}
add_sidebar_button();
var sidebarbutton = $('#sidebarbutton');
set_position_from_cookie();
});

@ -86,10 +86,11 @@
<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>
</ul>
@ -169,7 +170,7 @@
<h2 id="F">F</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="modules/reeps.html#llepe.LLEPE.fit">fit() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.fit">fit() (llepe.LLEPE method)</a>
</li>
</ul></td>
</tr></table>
@ -177,45 +178,45 @@
<h2 id="G">G</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="modules/reeps.html#llepe.LLEPE.get_aq_solvent_name">get_aq_solvent_name() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_aq_solvent_name">get_aq_solvent_name() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_aq_solvent_rho">get_aq_solvent_rho() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_aq_solvent_rho">get_aq_solvent_rho() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_complex_names">get_complex_names() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_complex_names">get_complex_names() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_custom_objects_dict">get_custom_objects_dict() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_custom_objects_dict">get_custom_objects_dict() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_dependant_params_dict">get_dependant_params_dict() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_dependant_params_dict">get_dependant_params_dict() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_diluant_name">get_diluant_name() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_diluant_name">get_diluant_name() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_diluant_rho">get_diluant_rho() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_diluant_rho">get_diluant_rho() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_exp_df">get_exp_df() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_exp_df">get_exp_df() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_extractant_name">get_extractant_name() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_extractant_name">get_extractant_name() (llepe.LLEPE method)</a>
</li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="modules/reeps.html#llepe.LLEPE.get_extractant_rho">get_extractant_rho() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_extractant_rho">get_extractant_rho() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_extracted_species_ion_names">get_extracted_species_ion_names() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_extracted_species_ion_names">get_extracted_species_ion_names() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_extracted_species_list">get_extracted_species_list() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_extracted_species_list">get_extracted_species_list() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_in_moles">get_in_moles() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_in_moles">get_in_moles() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_objective_function">get_objective_function() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_objective_function">get_objective_function() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_opt_dict">get_opt_dict() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_opt_dict">get_opt_dict() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_optimizer">get_optimizer() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_optimizer">get_optimizer() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_phases">get_phases() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_phases">get_phases() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_predicted_dict">get_predicted_dict() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_predicted_dict">get_predicted_dict() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.get_temp_xml_file_path">get_temp_xml_file_path() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.get_temp_xml_file_path">get_temp_xml_file_path() (llepe.LLEPE method)</a>
</li>
</ul></td>
</tr></table>
@ -227,14 +228,14 @@
llepe
<ul>
<li><a href="modules/reeps.html#module-llepe">module</a>
<li><a href="modules/LLEPE.html#module-llepe">module</a>
</li>
</ul></li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="modules/reeps.html#llepe.LLEPE">LLEPE (class in llepe)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE">LLEPE (class in llepe)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.log_mean_squared_error">log_mean_squared_error() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.log_mean_squared_error">log_mean_squared_error() (llepe.LLEPE method)</a>
</li>
</ul></td>
</tr></table>
@ -246,7 +247,7 @@
module
<ul>
<li><a href="modules/reeps.html#module-llepe">llepe</a>
<li><a href="modules/LLEPE.html#module-llepe">llepe</a>
</li>
</ul></li>
</ul></td>
@ -255,11 +256,11 @@
<h2 id="P">P</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="modules/reeps.html#llepe.LLEPE.parity_plot">parity_plot() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.parity_plot">parity_plot() (llepe.LLEPE method)</a>
</li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="modules/reeps.html#llepe.LLEPE.plot_3d_data">plot_3d_data() (llepe.LLEPE static method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.plot_3d_data">plot_3d_data() (llepe.LLEPE static method)</a>
</li>
</ul></td>
</tr></table>
@ -267,7 +268,7 @@
<h2 id="R">R</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="modules/reeps.html#llepe.LLEPE.r_squared">r_squared() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.r_squared">r_squared() (llepe.LLEPE method)</a>
</li>
</ul></td>
</tr></table>
@ -275,45 +276,45 @@
<h2 id="S">S</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="modules/reeps.html#llepe.LLEPE.scipy_minimize">scipy_minimize() (llepe.LLEPE static method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.scipy_minimize">scipy_minimize() (llepe.LLEPE static method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_aq_solvent_name">set_aq_solvent_name() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_aq_solvent_name">set_aq_solvent_name() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_aq_solvent_rho">set_aq_solvent_rho() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_aq_solvent_rho">set_aq_solvent_rho() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_complex_names">set_complex_names() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_complex_names">set_complex_names() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_custom_objects_dict">set_custom_objects_dict() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_custom_objects_dict">set_custom_objects_dict() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_dependant_params_dict">set_dependant_params_dict() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_dependant_params_dict">set_dependant_params_dict() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_diluant_name">set_diluant_name() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_diluant_name">set_diluant_name() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_diluant_rho">set_diluant_rho() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_diluant_rho">set_diluant_rho() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_exp_df">set_exp_df() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_exp_df">set_exp_df() (llepe.LLEPE method)</a>
</li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="modules/reeps.html#llepe.LLEPE.set_extractant_name">set_extractant_name() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_extractant_name">set_extractant_name() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_extractant_rho">set_extractant_rho() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_extractant_rho">set_extractant_rho() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_extracted_species_ion_names">set_extracted_species_ion_names() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_extracted_species_ion_names">set_extracted_species_ion_names() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_extracted_species_list">set_extracted_species_list() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_extracted_species_list">set_extracted_species_list() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_in_moles">set_in_moles() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_in_moles">set_in_moles() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_objective_function">set_objective_function() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_objective_function">set_objective_function() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_opt_dict">set_opt_dict() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_opt_dict">set_opt_dict() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_optimizer">set_optimizer() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_optimizer">set_optimizer() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_phases">set_phases() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_phases">set_phases() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.set_temp_xml_file_path">set_temp_xml_file_path() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.set_temp_xml_file_path">set_temp_xml_file_path() (llepe.LLEPE method)</a>
</li>
</ul></td>
</tr></table>
@ -321,13 +322,13 @@
<h2 id="U">U</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="modules/reeps.html#llepe.LLEPE.update_custom_objects_dict">update_custom_objects_dict() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.update_custom_objects_dict">update_custom_objects_dict() (llepe.LLEPE method)</a>
</li>
</ul></td>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="modules/reeps.html#llepe.LLEPE.update_predicted_dict">update_predicted_dict() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.update_predicted_dict">update_predicted_dict() (llepe.LLEPE method)</a>
</li>
<li><a href="modules/reeps.html#llepe.LLEPE.update_xml">update_xml() (llepe.LLEPE method)</a>
<li><a href="modules/LLEPE.html#llepe.LLEPE.update_xml">update_xml() (llepe.LLEPE method)</a>
</li>
</ul></td>
</tr></table>
@ -344,7 +345,7 @@
<div role="contentinfo">
<p>
&copy; Copyright 2020, Titus Quah, Nwike Iloeje
&copy; Copyright 2020, UChicago Argonne, LLC.
</p>
</div>

@ -0,0 +1,272 @@
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<span id="id1"></span><h1>About<a class="headerlink" href="#about" title="Permalink to this headline"></a></h1>
<div class="section" id="authors">
<h2>Authors<a class="headerlink" href="#authors" title="Permalink to this headline"></a></h2>
<p>Titus Quah, University of Utah, &lt;titus{dot}quah{at}gmail{dot}com&gt;</p>
<p>Nwike Iloeje, Argonne National Laboratory, &lt;ciloeje{at}anl{dot}gov&gt;</p>
</div>
<div class="section" id="acknowledgements">
<h2>Acknowledgements<a class="headerlink" href="#acknowledgements" title="Permalink to this headline"></a></h2>
<p>Based upon work supported by funding from Argonne National Laboratory provided by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE), under contract DE-AC02-06CH11357</p>
</div>
<div class="section" id="references">
<h2>References<a class="headerlink" href="#references" title="Permalink to this headline"></a></h2>
<p>If you use LLEPE in your research , we kindly request that you cite the package as follows:</p>
<ol class="upperalpha simple" start="20">
<li><p>Quah and C. O. Iloeje, “Liquid--Liquid Extraction Thermodynamic Parameter Estimator (LLEPE) for Multicomponent Separation Systems,” in Materials Processing Fundamentals 2021, 2021, pp. 107120, doi: <a class="reference external" href="https://doi.org/10.1007/978-3-030-65253-1_9">https://doi.org/10.1007/978-3-030-65253-1_9</a>.</p></li>
</ol>
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<div class="section" id="license">
<h2>License<a class="headerlink" href="#license" title="Permalink to this headline"></a></h2>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span>Copyright © 2020, UChicago Argonne, LLC
All Rights Reserved
Software Name: LLEPE
By: Argonne National Laboratory, University of Utah
OPEN SOURCE LICENSE
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
1. Redistributions of source code must retain the above copyright notice,
this list of conditions and the following disclaimer.
2. Redistributions in binary form must reproduce the above copyright notice,
this list of conditions and the following disclaimer in the documentation
and/or other materials provided with the distribution.
3. Neither the name of the copyright holder nor the names of its contributors
may be used to endorse or promote products derived from this software without
specific prior written permission.
******************************************************************************************************
DISCLAIMER
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS &quot;AS IS&quot;
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED.
IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT,
INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT
NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA,
OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY
OF SUCH DAMAGE.
***************************************************************************************************
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@ -175,14 +175,14 @@
<div class="section" id="bleeding-edge-version">
<h2>Bleeding-edge version<a class="headerlink" href="#bleeding-edge-version" title="Permalink to this headline"></a></h2>
<p>To install the latest master version:</p>
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>pip install git+https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>pip install git+https://github.com/ANL-CEEESA/LLEPE.git
</pre></div>
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<div class="section" id="development-version">
<h2>Development version<a class="headerlink" href="#development-version" title="Permalink to this headline"></a></h2>
<p>To contribute to Stable-Baselines, with support for running tests and building the documentation.</p>
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git <span class="o">&amp;&amp;</span> <span class="nb">cd</span> parameter-estimation
<p>To contribute to LLEPE, with support for running tests and building the documentation.</p>
<div class="highlight-bash notranslate"><div class="highlight"><pre><span></span>git clone https://github.com/ANL-CEEESA/LLEPE.git
pip install -e .<span class="o">[</span>docs,tests<span class="o">]</span>
</pre></div>
</div>
@ -204,7 +204,7 @@ pip install -e .<span class="o">[</span>docs,tests<span class="o">]</span>
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@ -213,7 +213,7 @@ pip install -e .<span class="o">[</span>docs,tests<span class="o">]</span>
<div role="contentinfo">
<p>
&copy; Copyright 2020, Titus Quah, Nwike Iloeje
&copy; Copyright 2020, UChicago Argonne, LLC.
</p>
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@ -218,7 +218,7 @@ aqueous phase.</p>
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<p>
&copy; Copyright 2020, Titus Quah, Nwike Iloeje
&copy; Copyright 2020, UChicago Argonne, LLC.
</p>
</div>

@ -8,7 +8,7 @@
<meta name="viewport" content="width=device-width, initial-scale=1.0">
<title>Welcome to llepe&#39;s docs! - the Liquid-Liquid Extraction Parameter Estimator &mdash; LLEPE 1.0.0 documentation</title>
<title>Welcome to LLEPE&#39;s docs! - the Liquid-Liquid Extraction Parameter Estimator &mdash; LLEPE 1.0.0 documentation</title>
@ -86,10 +86,11 @@
<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>
</ul>
@ -135,7 +136,7 @@
<li><a href="#">Docs</a> &raquo;</li>
<li>Welcome to llepe's docs! - the Liquid-Liquid Extraction Parameter Estimator</li>
<li>Welcome to LLEPE's docs! - the Liquid-Liquid Extraction Parameter Estimator</li>
<li class="wy-breadcrumbs-aside">
@ -155,7 +156,7 @@
<div itemprop="articleBody">
<div class="section" id="welcome-to-llepe-s-docs-the-liquid-liquid-extraction-parameter-estimator">
<h1>Welcome to llepe's docs! - the Liquid-Liquid Extraction Parameter Estimator<a class="headerlink" href="#welcome-to-llepe-s-docs-the-liquid-liquid-extraction-parameter-estimator" title="Permalink to this headline"></a></h1>
<h1>Welcome to LLEPE's docs! - the Liquid-Liquid Extraction Parameter Estimator<a class="headerlink" href="#welcome-to-llepe-s-docs-the-liquid-liquid-extraction-parameter-estimator" title="Permalink to this headline"></a></h1>
<p>LLEPE is a package for thermodynamic parameter estimation for liquid-liquid extraction modeling</p>
<p>LLEPE takes experimental data in a csv and system data in a xml.</p>
<p>The package then uses Cantera, another python package, to simulate equilibrium.</p>
@ -172,12 +173,19 @@
</ul>
</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><ul>
<li class="toctree-l2"><a class="reference internal" href="guide/about.html#authors">Authors</a></li>
<li class="toctree-l2"><a class="reference internal" href="guide/about.html#acknowledgements">Acknowledgements</a></li>
<li class="toctree-l2"><a class="reference internal" href="guide/about.html#references">References</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Searchers</span></p>
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<li class="toctree-l1"><a class="reference internal" href="modules/LLEPE.html">LLEPE</a></li>
</ul>
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@ -208,7 +216,7 @@
<div role="contentinfo">
<p>
&copy; Copyright 2020, Titus Quah, Nwike Iloeje
&copy; Copyright 2020, UChicago Argonne, LLC.
</p>
</div>

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@ -34,8 +34,7 @@
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@ -87,13 +86,6 @@
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<p class="caption"><span class="caption-text">Searchers</span></p>
<ul class="current">
<li class="toctree-l1 current"><a class="current reference internal" href="#">LLEPE</a><ul>
<li class="toctree-l2"><a class="reference internal" href="#parameters">Parameters</a></li>
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</ul>
@ -157,8 +149,8 @@
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
<div itemprop="articleBody">
<span class="target" id="module-llepe"><span id="reeps"></span></span><div class="section" id="llepe">
<h1>LLEPE<a class="headerlink" href="#llepe" title="Permalink to this headline"></a></h1>
<span class="target" id="module-llepe"><span id="llepe"></span></span><div class="section" id="id1">
<h1>LLEPE<a class="headerlink" href="#id1" title="Permalink to this headline"></a></h1>
<div class="section" id="parameters">
<h2>Parameters<a class="headerlink" href="#parameters" title="Permalink to this headline"></a></h2>
<dl class="py class">
@ -170,7 +162,7 @@
<p>The order in which the extracted species (ES) appear in the csv file
must be the same order as they appear in the xml, complex_names and
extracted_species_ion_names.</p>
<p>For example, say in exp_csv_filename's csv, ES_1 is Nd ES_2 is Pr,
<p>For example, say in exp_data, ES_1 is Nd ES_2 is Pr,
and</p>
<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="n">aq_solvent_name</span> <span class="o">=</span> <span class="s1">&#39;H2O(L)&#39;</span>
<span class="n">extractant_name</span> <span class="o">=</span> <span class="s1">&#39;(HA)2(org)&#39;</span>
@ -178,7 +170,7 @@ and</p>
</pre></div>
</div>
<p>Then:</p>
<p>The csvs column ordering must be:</p>
<p>The exp_data column ordering must be (names do not matter):</p>
<p>[h_i, h_eq, z_i, z_eq, Nd_aq_i, Nd_aq_eq, Nd_d_eq,
Pr_aq_i, Pr_aq_eq, Pr_d_eq]</p>
<p>The aqueous speciesArray must be
@ -718,7 +710,9 @@ effect if data_labels is None</p></li>
<dl class="py method">
<dt id="llepe.LLEPE.plot_3d_data">
<em class="property">static </em><code class="sig-name descname">plot_3d_data</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">x_data</span></em>, <em class="sig-param"><span class="n">y_data</span></em>, <em class="sig-param"><span class="n">z_data</span></em>, <em class="sig-param"><span class="n">c_data</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">x_label</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">y_label</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">z_label</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">c_label</span><span class="o">=</span><span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference internal" href="../_modules/llepe/llepe.html#LLEPE.plot_3d_data"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#llepe.LLEPE.plot_3d_data" title="Permalink to this definition"></a></dt>
<dd><dl class="field-list simple">
<dd><p>THis is for plotting 3d scatter plots.
We suggest use matplotlib's ax.scatter to make 3d plots.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>x_data</strong> -- (list) list of data for x axis</p></li>
@ -1077,19 +1071,12 @@ about parameters dependant on info_dict</p></li>
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@ -92,10 +92,11 @@
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<li class="toctree-l1"><a class="reference internal" href="guide/install.html">Installation</a></li>
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</ul>
@ -170,7 +171,7 @@
<tr>
<td></td>
<td>
<a href="modules/reeps.html#module-llepe"><code class="xref">llepe</code></a></td><td>
<a href="modules/LLEPE.html#module-llepe"><code class="xref">llepe</code></a></td><td>
<em></em></td></tr>
</table>
@ -185,7 +186,7 @@
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<p>
&copy; Copyright 2020, Titus Quah, Nwike Iloeje
&copy; Copyright 2020, UChicago Argonne, LLC.
</p>
</div>

@ -86,10 +86,11 @@
<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>
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</ul>
@ -176,7 +177,7 @@
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&copy; Copyright 2020, Titus Quah, Nwike Iloeje
&copy; Copyright 2020, UChicago Argonne, LLC.
</p>
</div>

File diff suppressed because one or more lines are too long

@ -1,3 +1,6 @@
# LLEPE: Liquid-Liquid Equilibrium Parameter Estimator
# Copyright (C) 2020, UChicago Argonne, LLC. All rights reserved.
# Released under the modified BSD license. See LICENSE for more details.
# Configuration file for the Sphinx documentation builder.
#
# This file only contains a selection of the most common options. For a full

@ -0,0 +1,61 @@
.. _about:
************
About
************
Authors
=============
Titus Quah, University of Utah, <titus{dot}quah{at}gmail{dot}com>
Nwike Iloeje, Argonne National Laboratory, <ciloeje{at}anl{dot}gov>
Acknowledgements
================
Based upon work supported by funding from Argonne National Laboratory provided by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE), under contract DE-AC02-06CH11357
References
==========
If you use LLEPE in your research , we kindly request that you cite the package as follows:
T. Quah and C. O. Iloeje, “Liquid--Liquid Extraction Thermodynamic Parameter Estimator (LLEPE) for Multicomponent Separation Systems,” in Materials Processing Fundamentals 2021, 2021, pp. 107120, doi: https://doi.org/10.1007/978-3-030-65253-1_9.
License
=======
::
Copyright © 2020, UChicago Argonne, LLC
All Rights Reserved
Software Name: LLEPE
By: Argonne National Laboratory, University of Utah
OPEN SOURCE LICENSE
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
1. Redistributions of source code must retain the above copyright notice,
this list of conditions and the following disclaimer.
2. Redistributions in binary form must reproduce the above copyright notice,
this list of conditions and the following disclaimer in the documentation
and/or other materials provided with the distribution.
3. Neither the name of the copyright holder nor the names of its contributors
may be used to endorse or promote products derived from this software without
specific prior written permission.
******************************************************************************************************
DISCLAIMER
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED.
IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT,
INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT
NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA,
OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY
OF SUCH DAMAGE.
***************************************************************************************************

@ -24,17 +24,17 @@ To install the latest master version:
.. code-block:: bash
pip install git+https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git
pip install git+https://github.com/ANL-CEEESA/LLEPE.git
Development version
===================
To contribute to Stable-Baselines, with support for running tests and building the documentation.
To contribute to LLEPE, with support for running tests and building the documentation.
.. code-block:: bash
git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git && cd parameter-estimation
git clone https://github.com/ANL-CEEESA/LLEPE.git
pip install -e .[docs,tests]

@ -18,12 +18,13 @@ Error between predicted and experimental data is then minimized.
guide/install
guide/quickstart
guide/about
.. toctree::
:maxdepth: 1
:caption: Searchers
modules/reeps
modules/LLEPE

@ -0,0 +1,15 @@
.. _LLEPE:
.. automodule:: llepe
LLEPE
=====
Parameters
----------
.. autoclass:: LLEPE
:members:
:inherited-members:
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