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2 changes: 1 addition & 1 deletion docs/build/html/.buildinfo
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23 changes: 15 additions & 8 deletions docs/build/html/_modules/index.html
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<html xmlns="http://www.w3.org/1999/xhtml">
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<title>Overview: module code &#8212; pylj 0.0.6a documentation</title>
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Expand Down Expand Up @@ -73,14 +82,12 @@ <h3>Related Topics</h3>
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Expand Down Expand Up @@ -70,8 +79,8 @@ <h1>Source code for pylj.examples</h1><div class="highlight"><pre>
<span class="n">system</span><span class="o">.</span><span class="n">step</span> <span class="o">+=</span> <span class="mi">1</span>
<span class="k">if</span> <span class="n">system</span><span class="o">.</span><span class="n">step</span> <span class="o">%</span> <span class="n">sample_frequency</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="n">sample_system</span><span class="o">.</span><span class="n">update</span><span class="p">(</span><span class="n">system</span><span class="p">)</span>
<span class="k">return</span> <span class="n">system</span>
</div>
<span class="k">return</span> <span class="n">system</span></div>


<div class="viewcode-block" id="md_nve"><a class="viewcode-back" href="../../examples.html#pylj.examples.md_nve">[docs]</a><span class="k">def</span> <span class="nf">md_nve</span><span class="p">(</span><span class="n">number_of_particles</span><span class="p">,</span> <span class="n">temperature</span><span class="p">,</span> <span class="n">box_length</span><span class="p">,</span> <span class="n">number_of_steps</span><span class="p">,</span> <span class="n">sample_frequency</span><span class="p">):</span>
<span class="sd">&quot;&quot;&quot;This is an example NVE (constant number of particles, system volume and system energy) simulation.</span>
Expand Down Expand Up @@ -107,8 +116,36 @@ <h1>Source code for pylj.examples</h1><div class="highlight"><pre>
<span class="n">system</span><span class="o">.</span><span class="n">step</span> <span class="o">+=</span> <span class="mi">1</span>
<span class="k">if</span> <span class="n">system</span><span class="o">.</span><span class="n">step</span> <span class="o">%</span> <span class="n">sample_frequency</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="n">sample_system</span><span class="o">.</span><span class="n">update</span><span class="p">(</span><span class="n">system</span><span class="p">)</span>
<span class="k">return</span> <span class="n">system</span>
</pre></div></div>
<span class="k">return</span> <span class="n">system</span></div>


<div class="viewcode-block" id="periodic_boundary"><a class="viewcode-back" href="../../examples.html#pylj.examples.periodic_boundary">[docs]</a><span class="k">def</span> <span class="nf">periodic_boundary</span><span class="p">(</span><span class="n">number_of_steps</span><span class="p">,</span> <span class="n">temperature</span><span class="p">):</span>
<span class="sd">&quot;&quot;&quot;This is a piece of exemplary code to show a single particle traveling across the periodic boundary.</span>

<span class="sd"> Parameters</span>
<span class="sd"> ----------</span>
<span class="sd"> number_of_steps: int</span>
<span class="sd"> Number of step in simulation.</span>
<span class="sd"> temperature: float</span>
<span class="sd"> Temperature of simulation.</span>
<span class="sd"> &quot;&quot;&quot;</span>
<span class="n">number_of_particles</span> <span class="o">=</span> <span class="mi">1</span>
<span class="n">sample_freq</span> <span class="o">=</span> <span class="mi">10</span>
<span class="n">system</span> <span class="o">=</span> <span class="n">md</span><span class="o">.</span><span class="n">initialise</span><span class="p">(</span><span class="n">number_of_particles</span><span class="p">,</span> <span class="n">temperature</span><span class="p">,</span> <span class="mi">50</span><span class="p">,</span> <span class="s1">&#39;square&#39;</span><span class="p">)</span>
<span class="n">sampling</span> <span class="o">=</span> <span class="n">sample</span><span class="o">.</span><span class="n">JustCell</span><span class="p">(</span><span class="n">system</span><span class="p">)</span>
<span class="n">system</span><span class="o">.</span><span class="n">time</span> <span class="o">=</span> <span class="mi">0</span>
<span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="n">number_of_steps</span><span class="p">):</span>
<span class="n">system</span><span class="o">.</span><span class="n">particles</span><span class="p">,</span> <span class="n">system</span><span class="o">.</span><span class="n">distances</span><span class="p">,</span> <span class="n">system</span><span class="o">.</span><span class="n">forces</span> <span class="o">=</span> <span class="n">comp</span><span class="o">.</span><span class="n">compute_forces</span><span class="p">(</span><span class="n">system</span><span class="o">.</span><span class="n">particles</span><span class="p">,</span>
<span class="n">system</span><span class="o">.</span><span class="n">distances</span><span class="p">,</span>
<span class="n">system</span><span class="o">.</span><span class="n">forces</span><span class="p">,</span> <span class="n">system</span><span class="o">.</span><span class="n">box_length</span><span class="p">)</span>
<span class="n">system</span><span class="o">.</span><span class="n">particles</span> <span class="o">=</span> <span class="n">md</span><span class="o">.</span><span class="n">velocity_verlet</span><span class="p">(</span><span class="n">system</span><span class="o">.</span><span class="n">particles</span><span class="p">,</span> <span class="n">system</span><span class="o">.</span><span class="n">timestep_length</span><span class="p">,</span> <span class="n">system</span><span class="o">.</span><span class="n">box_length</span><span class="p">)</span>
<span class="n">system</span> <span class="o">=</span> <span class="n">md</span><span class="o">.</span><span class="n">sample</span><span class="p">(</span><span class="n">system</span><span class="o">.</span><span class="n">particles</span><span class="p">,</span> <span class="n">system</span><span class="o">.</span><span class="n">box_length</span><span class="p">,</span> <span class="n">system</span><span class="o">.</span><span class="n">initial_particles</span><span class="p">,</span> <span class="n">system</span><span class="p">)</span>
<span class="n">system</span><span class="o">.</span><span class="n">particles</span> <span class="o">=</span> <span class="n">comp</span><span class="o">.</span><span class="n">heat_bath</span><span class="p">(</span><span class="n">system</span><span class="o">.</span><span class="n">particles</span><span class="p">,</span> <span class="n">system</span><span class="o">.</span><span class="n">temperature_sample</span><span class="p">,</span> <span class="n">temperature</span><span class="p">)</span>
<span class="n">system</span><span class="o">.</span><span class="n">time</span> <span class="o">+=</span> <span class="n">system</span><span class="o">.</span><span class="n">timestep_length</span>
<span class="n">system</span><span class="o">.</span><span class="n">step</span> <span class="o">+=</span> <span class="mi">1</span>
<span class="k">if</span> <span class="n">system</span><span class="o">.</span><span class="n">step</span> <span class="o">%</span> <span class="n">sample_freq</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="n">sampling</span><span class="o">.</span><span class="n">update</span><span class="p">(</span><span class="n">system</span><span class="p">)</span></div>
</pre></div>

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Expand Down Expand Up @@ -146,14 +183,12 @@ <h3>Related Topics</h3>
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Expand All @@ -164,7 +199,7 @@ <h3>Quick search</h3>
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Expand All @@ -23,7 +31,8 @@

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Expand Down Expand Up @@ -185,7 +194,6 @@ <h1>Source code for pylj.md</h1><div class="highlight"><pre>
<span class="n">velocities</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">+=</span> <span class="mf">0.5</span> <span class="o">*</span> <span class="n">accelerations</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">*</span> <span class="n">timestep_length</span>
<span class="n">velocities</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span> <span class="o">+=</span> <span class="mf">0.5</span> <span class="o">*</span> <span class="n">accelerations</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span> <span class="o">*</span> <span class="n">timestep_length</span>
<span class="k">return</span> <span class="p">[</span><span class="n">velocities</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span> <span class="n">velocities</span><span class="p">[</span><span class="mi">1</span><span class="p">]]</span></div>

</pre></div>

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Expand Down Expand Up @@ -224,14 +232,12 @@ <h3>Related Topics</h3>
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Expand All @@ -242,7 +248,7 @@ <h3>Quick search</h3>
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