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updated _build and made extra make1 bat file
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titusquah
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# Sphinx build info version 1
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# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
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config: 09c8b5742a1f96cda53a1848d8ac9ec1
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config: fdde7da710e99305b2f90b2ffb8f91ce
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tags: 645f666f9bcd5a90fca523b33c5a78b7
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<ul>
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||||
<li class="toctree-l1"><a class="reference internal" href="../guide/install.html">Installation</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="../guide/quickstart.html">Getting Started</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="../guide/about.html">About</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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||||
<ul>
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||||
<li class="toctree-l1"><a class="reference internal" href="../modules/reeps.html">LLEPE</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../modules/LLEPE.html">LLEPE</a></li>
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</ul>
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@@ -151,7 +152,6 @@
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<h1>All modules for which code is available</h1>
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||||
<ul><li><a href="llepe/llepe.html">llepe.llepe</a></li>
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<li><a href="reeps/reeps.html">reeps.reeps</a></li>
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</ul>
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</div>
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@@ -164,7 +164,7 @@
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<div role="contentinfo">
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<p>
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© Copyright 2020, Titus Quah, Nwike Iloeje
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© Copyright 2020, UChicago Argonne, LLC.
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</p>
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</div>
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@@ -85,10 +85,11 @@
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<ul>
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||||
<li class="toctree-l1"><a class="reference internal" href="../../guide/install.html">Installation</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="../../guide/quickstart.html">Getting Started</a></li>
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||||
<li class="toctree-l1"><a class="reference internal" href="../../guide/about.html">About</a></li>
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||||
</ul>
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||||
<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>
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||||
<li class="toctree-l1"><a class="reference internal" href="../../modules/LLEPE.html">LLEPE</a></li>
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</ul>
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@@ -152,7 +153,11 @@
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<div itemprop="articleBody">
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<h1>Source code for llepe.llepe</h1><div class="highlight"><pre>
|
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<span></span><span class="kn">from</span> <span class="nn">datetime</span> <span class="kn">import</span> <span class="n">datetime</span>
|
||||
<span></span><span class="c1"># LLEPE: Liquid-Liquid Equilibrium Parameter Estimator</span>
|
||||
<span class="c1"># Copyright (C) 2020, UChicago Argonne, LLC. All rights reserved.</span>
|
||||
<span class="c1"># Released under the modified BSD license. See LICENSE for more details.</span>
|
||||
|
||||
<span class="kn">from</span> <span class="nn">datetime</span> <span class="kn">import</span> <span class="n">datetime</span>
|
||||
<span class="kn">import</span> <span class="nn">cantera</span> <span class="k">as</span> <span class="nn">ct</span>
|
||||
<span class="kn">import</span> <span class="nn">pandas</span> <span class="k">as</span> <span class="nn">pd</span>
|
||||
<span class="kn">import</span> <span class="nn">numpy</span> <span class="k">as</span> <span class="nn">np</span>
|
||||
@@ -169,7 +174,7 @@
|
||||
<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">"""</span>
|
||||
<span class="sd"> Liquid-Liquid Extraction Parameter estimator</span>
|
||||
|
||||
@@ -180,7 +185,7 @@
|
||||
<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'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 +196,7 @@
|
||||
|
||||
<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>
|
||||
@@ -224,7 +229,7 @@
|
||||
<span class="sd"> Naming does not matter, just the order.</span>
|
||||
|
||||
<span class="sd"> Where {ES_1}-{ES_N} are the extracted species names of interest</span>
|
||||
<span class="sd"> i.e. Nd, Pr, La, etc.</span>
|
||||
<span class="sd"> e.g. Nd, Pr, La, etc.</span>
|
||||
|
||||
<span class="sd"> Below is an explanation of the columns.</span>
|
||||
|
||||
@@ -261,12 +266,12 @@
|
||||
|
||||
<span class="sd"> In aqueous phase: aq_solvent_name, H+, OH-, Cl-, ES_1, ES_2, ..., ES_N</span>
|
||||
|
||||
<span class="sd"> (ES_1-ES_N) represent ES ion names i.e. Nd+++, Pr+++</span>
|
||||
<span class="sd"> (ES_1-ES_N) represent ES ion names e.g. Nd+++, Pr+++</span>
|
||||
|
||||
<span class="sd"> In organic phase : extractant_name, diluant_name, ES_1, ES_2, ..., ES_N</span>
|
||||
|
||||
<span class="sd"> (ES_1-ES_N) represent ES complex names</span>
|
||||
<span class="sd"> i.e. Nd(H(A)2)3(org), Pr(H(A)2)3(org)</span>
|
||||
<span class="sd"> e.g. Nd(H(A)2)3(org), Pr(H(A)2)3(org)</span>
|
||||
|
||||
<span class="sd"> :param phase_names: (list) names of phases in xml file</span>
|
||||
|
||||
@@ -281,7 +286,7 @@
|
||||
<span class="sd"> :param extracted_species_list: (list) names of extracted species elements.</span>
|
||||
|
||||
<span class="sd"> If ``None``, extracted_species_list will be extracted_species_ion_names</span>
|
||||
<span class="sd"> without '+' i.e. 'Nd+++'->'Nd'</span>
|
||||
<span class="sd"> without '+' e.g. 'Nd+++'->'Nd'</span>
|
||||
|
||||
<span class="sd"> :param aq_solvent_rho: (float) density of solvent (g/L)</span>
|
||||
|
||||
@@ -352,7 +357,7 @@
|
||||
<span class="sd"> | ES distribution ratio | predicted_dict['{ES}_d_eq'] |</span>
|
||||
<span class="sd"> +---------------------------+--------------------------------+</span>
|
||||
|
||||
<span class="sd"> Replace "{ES}" with extracted species element i.e. Nd, La, etc.</span>
|
||||
<span class="sd"> Replace "{ES}" with extracted species element e.g. Nd, La, etc.</span>
|
||||
|
||||
<span class="sd"> For measured values, use the same names, but</span>
|
||||
<span class="sd"> replace ``predicted_dict`` with ``measured_df``</span>
|
||||
@@ -526,7 +531,8 @@
|
||||
<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">""" The default optimizer for LLEPE</span>
|
||||
|
||||
@@ -560,7 +566,8 @@
|
||||
<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">"""Default objective function for LLEPE</span>
|
||||
|
||||
<span class="sd"> Returns the log mean squared error of</span>
|
||||
@@ -584,14 +591,14 @@
|
||||
<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">-></span> <span class="n">pd</span><span class="o">.</span><span class="n">DataFrame</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_exp_df"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_exp_df">[docs]</a> <span class="k">def</span> <span class="nf">get_exp_df</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="n">pd</span><span class="o">.</span><span class="n">DataFrame</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns the experimental DataFrame</span>
|
||||
|
||||
<span class="sd"> :return: (pd.DataFrame) Experimental data</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_exp_df</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_exp_df"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_exp_df">[docs]</a> <span class="k">def</span> <span class="nf">set_exp_df</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">exp_data</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_exp_df"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_exp_df">[docs]</a> <span class="k">def</span> <span class="nf">set_exp_df</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">exp_data</span><span class="p">):</span>
|
||||
<span class="sd">"""Changes the experimental DataFrame to input exp_csv_filename data</span>
|
||||
<span class="sd"> and renames columns to internal LLEPE names</span>
|
||||
|
||||
@@ -632,7 +639,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">update_predicted_dict</span><span class="p">()</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_phases"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_phases">[docs]</a> <span class="k">def</span> <span class="nf">get_phases</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_phases"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_phases">[docs]</a> <span class="k">def</span> <span class="nf">get_phases</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Returns the list of Cantera solutions</span>
|
||||
|
||||
@@ -640,7 +647,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_phases</span></div>
|
||||
|
||||
<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">"""Change list of Cantera solutions by inputting</span>
|
||||
<span class="sd"> new xml file name and phase names</span>
|
||||
|
||||
@@ -673,7 +680,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">update_predicted_dict</span><span class="p">()</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_opt_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_opt_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_opt_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">dict</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_opt_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_opt_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_opt_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">dict</span><span class="p">:</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Returns the dictionary containing optimization information</span>
|
||||
|
||||
@@ -682,7 +689,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_opt_dict</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_opt_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_opt_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_opt_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">opt_dict</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_opt_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_opt_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_opt_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">opt_dict</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Change the dictionary to input opt_dict.</span>
|
||||
|
||||
@@ -698,14 +705,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_opt_dict</span> <span class="o">=</span> <span class="n">opt_dict</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_aq_solvent_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_aq_solvent_name">[docs]</a> <span class="k">def</span> <span class="nf">get_aq_solvent_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_aq_solvent_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_aq_solvent_name">[docs]</a> <span class="k">def</span> <span class="nf">get_aq_solvent_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns aq_solvent_name</span>
|
||||
|
||||
<span class="sd"> :return: aq_solvent_name: (str) name of aqueous solvent in xml file</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_aq_solvent_name</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_aq_solvent_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_aq_solvent_name">[docs]</a> <span class="k">def</span> <span class="nf">set_aq_solvent_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">aq_solvent_name</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_aq_solvent_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_aq_solvent_name">[docs]</a> <span class="k">def</span> <span class="nf">set_aq_solvent_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">aq_solvent_name</span><span class="p">):</span>
|
||||
<span class="sd">""" Change aq_solvent_name to input aq_solvent_name</span>
|
||||
|
||||
<span class="sd"> :param aq_solvent_name: (str) name of aqueous solvent in xml file</span>
|
||||
@@ -713,14 +720,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_aq_solvent_name</span> <span class="o">=</span> <span class="n">aq_solvent_name</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_extractant_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_extractant_name">[docs]</a> <span class="k">def</span> <span class="nf">get_extractant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_extractant_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_extractant_name">[docs]</a> <span class="k">def</span> <span class="nf">get_extractant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns extractant name</span>
|
||||
|
||||
<span class="sd"> :return: extractant_name: (str) name of extractant in xml file</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_extractant_name</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_extractant_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_extractant_name">[docs]</a> <span class="k">def</span> <span class="nf">set_extractant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extractant_name</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_extractant_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_extractant_name">[docs]</a> <span class="k">def</span> <span class="nf">set_extractant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extractant_name</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Change extractant_name to input extractant_name</span>
|
||||
<span class="sd"> :param extractant_name: (str) name of extractant in xml file</span>
|
||||
@@ -728,13 +735,13 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_extractant_name</span> <span class="o">=</span> <span class="n">extractant_name</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_diluant_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_diluant_name">[docs]</a> <span class="k">def</span> <span class="nf">get_diluant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_diluant_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_diluant_name">[docs]</a> <span class="k">def</span> <span class="nf">get_diluant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">""" Returns diluant name</span>
|
||||
<span class="sd"> :return: diluant_name: (str) name of diluant in xml file</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_diluant_name</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_diluant_name"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_diluant_name">[docs]</a> <span class="k">def</span> <span class="nf">set_diluant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">diluant_name</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_diluant_name"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_diluant_name">[docs]</a> <span class="k">def</span> <span class="nf">set_diluant_name</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">diluant_name</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Change diluant_name to input diluant_name</span>
|
||||
|
||||
@@ -743,14 +750,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_diluant_name</span> <span class="o">=</span> <span class="n">diluant_name</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_complex_names"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_complex_names">[docs]</a> <span class="k">def</span> <span class="nf">get_complex_names</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_complex_names"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_complex_names">[docs]</a> <span class="k">def</span> <span class="nf">get_complex_names</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns list of complex names</span>
|
||||
|
||||
<span class="sd"> :return: complex_names: (list) names of complexes in xml file.</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_complex_names</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_complex_names"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_complex_names">[docs]</a> <span class="k">def</span> <span class="nf">set_complex_names</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">complex_names</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_complex_names"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_complex_names">[docs]</a> <span class="k">def</span> <span class="nf">set_complex_names</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">complex_names</span><span class="p">):</span>
|
||||
<span class="sd">"""Change complex names list to input complex_names</span>
|
||||
|
||||
<span class="sd"> :param complex_names: (list) names of complexes in xml file.</span>
|
||||
@@ -758,7 +765,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_complex_names</span> <span class="o">=</span> <span class="n">complex_names</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_extracted_species_ion_names"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_extracted_species_ion_names">[docs]</a> <span class="k">def</span> <span class="nf">get_extracted_species_ion_names</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_extracted_species_ion_names"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_extracted_species_ion_names">[docs]</a> <span class="k">def</span> <span class="nf">get_extracted_species_ion_names</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns list of extracted species ion names</span>
|
||||
|
||||
<span class="sd"> :return: extracted_species_ion_names: (list) names of</span>
|
||||
@@ -766,7 +773,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_extracted_species_ion_names</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_extracted_species_ion_names"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_extracted_species_ion_names">[docs]</a> <span class="k">def</span> <span class="nf">set_extracted_species_ion_names</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extracted_species_ion_names</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_extracted_species_ion_names"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_extracted_species_ion_names">[docs]</a> <span class="k">def</span> <span class="nf">set_extracted_species_ion_names</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extracted_species_ion_names</span><span class="p">):</span>
|
||||
<span class="sd">"""Change list of extracted species ion names to input</span>
|
||||
<span class="sd"> extracted_species_ion_names</span>
|
||||
|
||||
@@ -776,7 +783,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_extracted_species_ion_names</span> <span class="o">=</span> <span class="n">extracted_species_ion_names</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_extracted_species_list"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_extracted_species_list">[docs]</a> <span class="k">def</span> <span class="nf">get_extracted_species_list</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_extracted_species_list"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_extracted_species_list">[docs]</a> <span class="k">def</span> <span class="nf">get_extracted_species_list</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">list</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns list of extracted species names</span>
|
||||
|
||||
<span class="sd"> :return: extracted_species_list: (list) names of extracted species in</span>
|
||||
@@ -784,7 +791,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_extracted_species_list</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_extracted_species_list"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_extracted_species_list">[docs]</a> <span class="k">def</span> <span class="nf">set_extracted_species_list</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extracted_species_list</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_extracted_species_list"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_extracted_species_list">[docs]</a> <span class="k">def</span> <span class="nf">set_extracted_species_list</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extracted_species_list</span><span class="p">):</span>
|
||||
<span class="sd">"""Change list of extracted species ion names to input</span>
|
||||
<span class="sd"> extracted_species_ion_names</span>
|
||||
|
||||
@@ -794,14 +801,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_extracted_species_list</span> <span class="o">=</span> <span class="n">extracted_species_list</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_aq_solvent_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_aq_solvent_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_aq_solvent_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_aq_solvent_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_aq_solvent_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_aq_solvent_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns aqueous solvent density (g/L)</span>
|
||||
|
||||
<span class="sd"> :return: aq_solvent_rho: (float) density of aqueous solvent</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_aq_solvent_rho</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_aq_solvent_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_aq_solvent_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_aq_solvent_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">aq_solvent_rho</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_aq_solvent_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_aq_solvent_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_aq_solvent_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">aq_solvent_rho</span><span class="p">):</span>
|
||||
<span class="sd">"""Changes aqueous solvent density (g/L) to input aq_solvent_rho</span>
|
||||
|
||||
<span class="sd"> :param aq_solvent_rho: (float) density of aqueous solvent</span>
|
||||
@@ -809,14 +816,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_aq_solvent_rho</span> <span class="o">=</span> <span class="n">aq_solvent_rho</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_extractant_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_extractant_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_extractant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_extractant_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_extractant_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_extractant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns extractant density (g/L)</span>
|
||||
|
||||
<span class="sd"> :return: extractant_rho: (float) density of extractant</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_extractant_rho</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_extractant_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_extractant_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_extractant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extractant_rho</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_extractant_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_extractant_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_extractant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">extractant_rho</span><span class="p">):</span>
|
||||
<span class="sd">"""Changes extractant density (g/L) to input extractant_rho</span>
|
||||
|
||||
<span class="sd"> :param extractant_rho: (float) density of extractant</span>
|
||||
@@ -824,14 +831,14 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_extractant_rho</span> <span class="o">=</span> <span class="n">extractant_rho</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_diluant_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_diluant_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_diluant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_diluant_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_diluant_rho">[docs]</a> <span class="k">def</span> <span class="nf">get_diluant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="nb">str</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns diluant density (g/L)</span>
|
||||
|
||||
<span class="sd"> :return: diluant_rho: (float) density of diluant</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_diluant_rho</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_diluant_rho"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_diluant_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_diluant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">diluant_rho</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_diluant_rho"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_diluant_rho">[docs]</a> <span class="k">def</span> <span class="nf">set_diluant_rho</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">diluant_rho</span><span class="p">):</span>
|
||||
<span class="sd">"""Changes diluant density (g/L) to input diluant_rho</span>
|
||||
|
||||
<span class="sd"> :param diluant_rho: (float) density of diluant</span>
|
||||
@@ -839,7 +846,12 @@
|
||||
<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">"""Function that initializes mole fractions to input feed_vol</span>
|
||||
|
||||
<span class="sd"> This function is called at initialization</span>
|
||||
@@ -922,7 +934,9 @@
|
||||
<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="c1"># TODO: Replace feed_vol in line 785 and line 787 with</span>
|
||||
<span class="c1"># row['oa_ratio']*feed_vol (oa_ratio from restructured DataFrame)</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">'z_i'</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 +946,7 @@
|
||||
<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 +960,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">update_predicted_dict</span><span class="p">()</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_in_moles"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_in_moles">[docs]</a> <span class="k">def</span> <span class="nf">get_in_moles</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="n">pd</span><span class="o">.</span><span class="n">DataFrame</span><span class="p">:</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_in_moles"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_in_moles">[docs]</a> <span class="k">def</span> <span class="nf">get_in_moles</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span> <span class="o">-></span> <span class="n">pd</span><span class="o">.</span><span class="n">DataFrame</span><span class="p">:</span>
|
||||
<span class="sd">"""Returns the in_moles DataFrame which contains the initial mole</span>
|
||||
<span class="sd"> fractions of each species for each experiment</span>
|
||||
|
||||
@@ -954,7 +968,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_in_moles</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_objective_function"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_objective_function">[docs]</a> <span class="k">def</span> <span class="nf">set_objective_function</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">objective_function</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_objective_function"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_objective_function">[docs]</a> <span class="k">def</span> <span class="nf">set_objective_function</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">objective_function</span><span class="p">):</span>
|
||||
<span class="sd">"""Change objective function to input objective_function.</span>
|
||||
|
||||
<span class="sd"> See class docstring on "objective_function" for instructions</span>
|
||||
@@ -979,7 +993,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_objective_function</span> <span class="o">=</span> <span class="n">objective_function</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_objective_function"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_objective_function">[docs]</a> <span class="k">def</span> <span class="nf">get_objective_function</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_objective_function"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_objective_function">[docs]</a> <span class="k">def</span> <span class="nf">get_objective_function</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""Returns objective function</span>
|
||||
|
||||
<span class="sd"> :return: objective_function: (func) Objective function to quantify</span>
|
||||
@@ -987,7 +1001,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_objective_function</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_optimizer"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_optimizer">[docs]</a> <span class="k">def</span> <span class="nf">set_optimizer</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">optimizer</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_optimizer"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_optimizer">[docs]</a> <span class="k">def</span> <span class="nf">set_optimizer</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">optimizer</span><span class="p">):</span>
|
||||
<span class="sd">"""Change optimizer function to input optimizer.</span>
|
||||
|
||||
<span class="sd"> See class docstring on "optimizer" for instructions</span>
|
||||
@@ -1012,7 +1026,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_optimizer</span> <span class="o">=</span> <span class="n">optimizer</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_optimizer"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_optimizer">[docs]</a> <span class="k">def</span> <span class="nf">get_optimizer</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_optimizer"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_optimizer">[docs]</a> <span class="k">def</span> <span class="nf">get_optimizer</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""Returns objective function</span>
|
||||
|
||||
<span class="sd"> :return: optimizer: (func) Optimizer function to minimize objective</span>
|
||||
@@ -1020,7 +1034,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_optimizer</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_temp_xml_file_path"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_temp_xml_file_path">[docs]</a> <span class="k">def</span> <span class="nf">get_temp_xml_file_path</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_temp_xml_file_path"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_temp_xml_file_path">[docs]</a> <span class="k">def</span> <span class="nf">get_temp_xml_file_path</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""Returns path to temporary xml file.</span>
|
||||
|
||||
<span class="sd"> This xml file is a duplicate of the phases_xml_file name and is</span>
|
||||
@@ -1031,7 +1045,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_temp_xml_file_path</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_temp_xml_file_path"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_temp_xml_file_path">[docs]</a> <span class="k">def</span> <span class="nf">set_temp_xml_file_path</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">temp_xml_file_path</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_temp_xml_file_path"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_temp_xml_file_path">[docs]</a> <span class="k">def</span> <span class="nf">set_temp_xml_file_path</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">temp_xml_file_path</span><span class="p">):</span>
|
||||
<span class="sd">"""Changes temporary xml file path to input temp_xml_file_path.</span>
|
||||
|
||||
<span class="sd"> This xml file is a duplicate of the phases_xml_file name and is</span>
|
||||
@@ -1043,7 +1057,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_temp_xml_file_path</span> <span class="o">=</span> <span class="n">temp_xml_file_path</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_dependant_params_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_dependant_params_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_dependant_params_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_dependant_params_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_dependant_params_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_dependant_params_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Returns the dependant_params_dict</span>
|
||||
|
||||
@@ -1052,7 +1066,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_dependant_params_dict</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_dependant_params_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_dependant_params_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_dependant_params_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">dependant_params_dict</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_dependant_params_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_dependant_params_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_dependant_params_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">dependant_params_dict</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Sets the dependant_params_dict</span>
|
||||
|
||||
@@ -1062,7 +1076,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_dependant_params_dict</span> <span class="o">=</span> <span class="n">dependant_params_dict</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_custom_objects_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_custom_objects_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Returns the custom_objects_dict</span>
|
||||
|
||||
@@ -1071,7 +1085,7 @@
|
||||
<span class="sd"> """</span>
|
||||
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_custom_objects_dict</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.set_custom_objects_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.set_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">custom_objects_dict</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.set_custom_objects_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.set_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">set_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">custom_objects_dict</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> Sets the custom_objects_dict</span>
|
||||
|
||||
@@ -1081,7 +1095,11 @@
|
||||
<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 structure 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">"""Function that computes the predicted equilibrium concentrations</span>
|
||||
@@ -1148,7 +1166,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">_predicted_dict</span> <span class="o">=</span> <span class="n">predicted_dict</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.get_predicted_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.get_predicted_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_predicted_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.get_predicted_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.get_predicted_dict">[docs]</a> <span class="k">def</span> <span class="nf">get_predicted_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
|
||||
<span class="sd">"""Returns predicted dictionary of species concentrations</span>
|
||||
<span class="sd"> that xml parameters predicts given current in_moles</span>
|
||||
|
||||
@@ -1212,7 +1230,7 @@
|
||||
<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 +1273,7 @@
|
||||
|
||||
<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 +1380,7 @@
|
||||
<span class="bp">self</span><span class="o">.</span><span class="n">set_phases</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">_phases_xml_filename</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">_phase_names</span><span class="p">)</span>
|
||||
<span class="k">return</span> <span class="kc">None</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.update_custom_objects_dict"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.update_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">update_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">info_dict</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.update_custom_objects_dict"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.update_custom_objects_dict">[docs]</a> <span class="k">def</span> <span class="nf">update_custom_objects_dict</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">info_dict</span><span class="p">):</span>
|
||||
<span class="sd">"""</span>
|
||||
<span class="sd"> updates internal custom_objects_dict with info_dict</span>
|
||||
|
||||
@@ -1387,7 +1405,7 @@
|
||||
<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>
|
||||
@@ -1401,7 +1419,7 @@
|
||||
<span class="sd"> Default compared value is {ES_1}_aq_eq</span>
|
||||
|
||||
<span class="sd"> :param compared_value: (str) Quantity to compare predicted and</span>
|
||||
<span class="sd"> experimental data. Can be any column containing "eq" in exp_df i.e.</span>
|
||||
<span class="sd"> experimental data. Can be any column containing "eq" in exp_df e.g.</span>
|
||||
<span class="sd"> h_eq, z_eq, {ES}_d_eq, etc.</span>
|
||||
<span class="sd"> :param plot_title: (str or boolean)</span>
|
||||
|
||||
@@ -1496,7 +1514,9 @@
|
||||
<span class="n">filtered_meas</span> <span class="o">=</span> <span class="n">filtered_data</span><span class="p">[</span><span class="s1">'meas'</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">'pred'</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">'best'</span><span class="p">)</span>
|
||||
|
||||
@@ -1531,13 +1551,13 @@
|
||||
<span class="n">plt</span><span class="o">.</span><span class="n">savefig</span><span class="p">(</span><span class="n">save_path</span><span class="p">,</span> <span class="n">bbox_inches</span><span class="o">=</span><span class="s1">'tight'</span><span class="p">)</span>
|
||||
<span class="k">return</span> <span class="n">fig</span><span class="p">,</span> <span class="n">ax</span></div>
|
||||
|
||||
<div class="viewcode-block" id="LLEPE.r_squared"><a class="viewcode-back" href="../../modules/reeps.html#llepe.LLEPE.r_squared">[docs]</a> <span class="k">def</span> <span class="nf">r_squared</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">compared_value</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
|
||||
<div class="viewcode-block" id="LLEPE.r_squared"><a class="viewcode-back" href="../../modules/LLEPE.html#llepe.LLEPE.r_squared">[docs]</a> <span class="k">def</span> <span class="nf">r_squared</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">compared_value</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
|
||||
<span class="sd">"""r-squared value comparing measured and predicted compared value</span>
|
||||
|
||||
<span class="sd"> Closer to 1, the better the model's predictions.</span>
|
||||
|
||||
<span class="sd"> :param compared_value: (str) Quantity to compare predicted and</span>
|
||||
<span class="sd"> experimental data. Can be any column containing "eq" in exp_df i.e.</span>
|
||||
<span class="sd"> experimental data. Can be any column containing "eq" in exp_df e.g.</span>
|
||||
<span class="sd"> h_eq, z_eq, {ES}_d_eq, etc. default is {ES}_aq_eq</span>
|
||||
<span class="sd"> """</span>
|
||||
<span class="n">exp_df</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">get_exp_df</span><span class="p">()</span>
|
||||
@@ -1571,7 +1591,7 @@
|
||||
<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 +1601,8 @@
|
||||
<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">"""</span>
|
||||
<span class="sd"> THis is for plotting 3d scatter plots.</span>
|
||||
<span class="sd"> We suggest use matplotlib'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 +1653,7 @@
|
||||
|
||||
<div role="contentinfo">
|
||||
<p>
|
||||
© Copyright 2020, Titus Quah, Nwike Iloeje
|
||||
© Copyright 2020, UChicago Argonne, LLC.
|
||||
|
||||
</p>
|
||||
</div>
|
||||
|
||||
61
docs/_build/html/_sources/guide/about.rst.txt
vendored
Normal file
61
docs/_build/html/_sources/guide/about.rst.txt
vendored
Normal file
@@ -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. 107–120, 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]
|
||||
|
||||
|
||||
|
||||
12
docs/_build/html/_sources/index.rst.txt
vendored
12
docs/_build/html/_sources/index.rst.txt
vendored
@@ -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
|
||||
|
||||
|
||||
|
||||
|
||||
15
docs/_build/html/_sources/modules/LLEPE.rst.txt
vendored
Normal file
15
docs/_build/html/_sources/modules/LLEPE.rst.txt
vendored
Normal file
@@ -0,0 +1,15 @@
|
||||
.. _LLEPE:
|
||||
|
||||
.. automodule:: llepe
|
||||
|
||||
LLEPE
|
||||
=====
|
||||
|
||||
|
||||
|
||||
Parameters
|
||||
----------
|
||||
|
||||
.. autoclass:: LLEPE
|
||||
:members:
|
||||
:inherited-members:
|
||||
10872
docs/_build/html/_static/jquery-3.5.1.js
vendored
Normal file
10872
docs/_build/html/_static/jquery-3.5.1.js
vendored
Normal file
File diff suppressed because it is too large
Load Diff
103
docs/_build/html/genindex.html
vendored
103
docs/_build/html/genindex.html
vendored
@@ -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>
|
||||
© Copyright 2020, Titus Quah, Nwike Iloeje
|
||||
© Copyright 2020, UChicago Argonne, LLC.
|
||||
|
||||
</p>
|
||||
</div>
|
||||
|
||||
272
docs/_build/html/guide/about.html
vendored
Normal file
272
docs/_build/html/guide/about.html
vendored
Normal file
@@ -0,0 +1,272 @@
|
||||
|
||||
|
||||
<!DOCTYPE html>
|
||||
<!--[if IE 8]><html class="no-js lt-ie9" lang="python" > <![endif]-->
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<head>
|
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<meta charset="utf-8">
|
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|
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<meta name="viewport" content="width=device-width, initial-scale=1.0">
|
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|
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<title>About — LLEPE 1.0.0 documentation</title>
|
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|
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|
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|
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|
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|
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|
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|
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<script type="text/javascript" src="../_static/js/modernizr.min.js"></script>
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<link rel="search" title="Search" href="../search.html" />
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<link rel="next" title="LLEPE" href="../modules/LLEPE.html" />
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<link rel="prev" title="Getting Started" href="quickstart.html" />
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</head>
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<div class="wy-grid-for-nav">
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<p class="caption"><span class="caption-text">User Guide</span></p>
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<ul class="current">
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<li class="toctree-l1"><a class="reference internal" href="install.html">Installation</a></li>
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<li class="toctree-l1"><a class="reference internal" href="quickstart.html">Getting Started</a></li>
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<li class="toctree-l1 current"><a class="current reference internal" href="#">About</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="#authors">Authors</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#acknowledgements">Acknowledgements</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#references">References</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#license">License</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../modules/LLEPE.html">LLEPE</a></li>
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<a href="../_sources/guide/about.rst.txt" rel="nofollow"> View page source</a>
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<hr/>
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</div>
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<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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<div itemprop="articleBody">
|
||||
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<div class="section" id="about">
|
||||
<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, <titus{dot}quah{at}gmail{dot}com></p>
|
||||
<p>Nwike Iloeje, Argonne National Laboratory, <ciloeje{at}anl{dot}gov></p>
|
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</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. 107–120, 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>
|
||||
</div>
|
||||
<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 "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.
|
||||
***************************************************************************************************
|
||||
</pre></div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
||||
</div>
|
||||
|
||||
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|
||||
<footer>
|
||||
|
||||
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|
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|
||||
|
||||
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|
||||
|
||||
<div role="contentinfo">
|
||||
<p>
|
||||
© Copyright 2020, UChicago Argonne, LLC.
|
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|
||||
</p>
|
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</div>
|
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|
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</div>
|
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|
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|
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|
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<script type="text/javascript">
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jQuery(function () {
|
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SphinxRtdTheme.Navigation.enable(true);
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|
||||
|
||||
</body>
|
||||
</html>
|
||||
15
docs/_build/html/guide/install.html
vendored
15
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vendored
@@ -36,7 +36,7 @@
|
||||
<link rel="index" title="Index" href="../genindex.html" />
|
||||
<link rel="search" title="Search" href="../search.html" />
|
||||
<link rel="next" title="Getting Started" href="quickstart.html" />
|
||||
<link rel="prev" title="Welcome to llepe's docs! - the Liquid-Liquid Extraction Parameter Estimator" href="../index.html" />
|
||||
<link rel="prev" title="Welcome to LLEPE's docs! - the Liquid-Liquid Extraction Parameter Estimator" href="../index.html" />
|
||||
</head>
|
||||
|
||||
<body class="wy-body-for-nav">
|
||||
@@ -94,10 +94,11 @@
|
||||
</ul>
|
||||
</li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="quickstart.html">Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="about.html">About</a></li>
|
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|
||||
<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>
|
||||
|
||||
|
||||
@@ -175,14 +176,14 @@
|
||||
<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>
|
||||
</div>
|
||||
</div>
|
||||
<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">&&</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 +205,7 @@ pip install -e .<span class="o">[</span>docs,tests<span class="o">]</span>
|
||||
<a href="quickstart.html" class="btn btn-neutral float-right" title="Getting Started" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
||||
|
||||
<a href="../index.html" class="btn btn-neutral float-left" title="Welcome to llepe's docs! - the Liquid-Liquid Extraction Parameter Estimator" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
<a href="../index.html" class="btn btn-neutral float-left" title="Welcome to LLEPE's docs! - the Liquid-Liquid Extraction Parameter Estimator" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
|
||||
</div>
|
||||
|
||||
@@ -213,7 +214,7 @@ pip install -e .<span class="o">[</span>docs,tests<span class="o">]</span>
|
||||
|
||||
<div role="contentinfo">
|
||||
<p>
|
||||
© Copyright 2020, Titus Quah, Nwike Iloeje
|
||||
© Copyright 2020, UChicago Argonne, LLC.
|
||||
|
||||
</p>
|
||||
</div>
|
||||
|
||||
9
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vendored
9
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vendored
@@ -35,7 +35,7 @@
|
||||
<link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
|
||||
<link rel="index" title="Index" href="../genindex.html" />
|
||||
<link rel="search" title="Search" href="../search.html" />
|
||||
<link rel="next" title="LLEPE" href="../modules/reeps.html" />
|
||||
<link rel="next" title="About" href="about.html" />
|
||||
<link rel="prev" title="Installation" href="install.html" />
|
||||
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||||
@@ -87,10 +87,11 @@
|
||||
<ul class="current">
|
||||
<li class="toctree-l1"><a class="reference internal" href="install.html">Installation</a></li>
|
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<li class="toctree-l1 current"><a class="current reference internal" href="#">Getting Started</a></li>
|
||||
<li class="toctree-l1"><a class="reference internal" href="about.html">About</a></li>
|
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</ul>
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<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>
|
||||
|
||||
|
||||
@@ -206,7 +207,7 @@ aqueous phase.</p>
|
||||
|
||||
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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|
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<a href="../modules/reeps.html" class="btn btn-neutral float-right" title="LLEPE" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="about.html" class="btn btn-neutral float-right" title="About" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
|
||||
|
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||||
<a href="install.html" class="btn btn-neutral float-left" title="Installation" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
||||
@@ -218,7 +219,7 @@ aqueous phase.</p>
|
||||
|
||||
<div role="contentinfo">
|
||||
<p>
|
||||
© Copyright 2020, Titus Quah, Nwike Iloeje
|
||||
© Copyright 2020, UChicago Argonne, LLC.
|
||||
|
||||
</p>
|
||||
</div>
|
||||
|
||||
20
docs/_build/html/index.html
vendored
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vendored
@@ -8,7 +8,7 @@
|
||||
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1.0">
|
||||
|
||||
<title>Welcome to llepe's docs! - the Liquid-Liquid Extraction Parameter Estimator — LLEPE 1.0.0 documentation</title>
|
||||
<title>Welcome to LLEPE's docs! - the Liquid-Liquid Extraction Parameter Estimator — 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> »</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>
|
||||
<li class="toctree-l2"><a class="reference internal" href="guide/about.html#license">License</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
<div class="toctree-wrapper compound">
|
||||
<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>
|
||||
</div>
|
||||
</div>
|
||||
@@ -208,7 +216,7 @@
|
||||
|
||||
<div role="contentinfo">
|
||||
<p>
|
||||
© Copyright 2020, Titus Quah, Nwike Iloeje
|
||||
© Copyright 2020, UChicago Argonne, LLC.
|
||||
|
||||
</p>
|
||||
</div>
|
||||
|
||||
1124
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vendored
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1124
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vendored
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vendored
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vendored
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vendored
@@ -92,10 +92,11 @@
|
||||
<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>
|
||||
|
||||
|
||||
@@ -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 @@
|
||||
|
||||
<div role="contentinfo">
|
||||
<p>
|
||||
© Copyright 2020, Titus Quah, Nwike Iloeje
|
||||
© Copyright 2020, UChicago Argonne, LLC.
|
||||
|
||||
</p>
|
||||
</div>
|
||||
|
||||
5
docs/_build/html/search.html
vendored
5
docs/_build/html/search.html
vendored
@@ -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>
|
||||
|
||||
|
||||
@@ -176,7 +177,7 @@
|
||||
|
||||
<div role="contentinfo">
|
||||
<p>
|
||||
© Copyright 2020, Titus Quah, Nwike Iloeje
|
||||
© Copyright 2020, UChicago Argonne, LLC.
|
||||
|
||||
</p>
|
||||
</div>
|
||||
|
||||
2
docs/_build/html/searchindex.js
vendored
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vendored
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35
docs/make1.bat
Normal file
35
docs/make1.bat
Normal file
@@ -0,0 +1,35 @@
|
||||
@ECHO OFF
|
||||
|
||||
pushd %~dp0
|
||||
|
||||
REM Command file for Sphinx documentation
|
||||
|
||||
if "%SPHINXBUILD%" == "" (
|
||||
set SPHINXBUILD=sphinx-build
|
||||
)
|
||||
set SOURCEDIR=_source
|
||||
set BUILDDIR=_build
|
||||
|
||||
if "%1" == "" goto help
|
||||
|
||||
%SPHINXBUILD% >NUL 2>NUL
|
||||
if errorlevel 9009 (
|
||||
echo.
|
||||
echo.The 'sphinx-build' command was not found. Make sure you have Sphinx
|
||||
echo.installed, then set the SPHINXBUILD environment variable to point
|
||||
echo.to the full path of the 'sphinx-build' executable. Alternatively you
|
||||
echo.may add the Sphinx directory to PATH.
|
||||
echo.
|
||||
echo.If you don't have Sphinx installed, grab it from
|
||||
echo.http://sphinx-doc.org/
|
||||
exit /b 1
|
||||
)
|
||||
|
||||
%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%
|
||||
goto end
|
||||
|
||||
:help
|
||||
%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%
|
||||
|
||||
:end
|
||||
popd
|
||||
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Reference in New Issue
Block a user