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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="neighbor-list-access">
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<h1><span class="section-number">2.3.10. </span>Neighbor list access<a class="headerlink" href="#neighbor-list-access" title="Link to this heading"></a></h1>
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<p>Access to neighbor lists is handled through a couple of wrapper classes
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that allows one to treat it like either a python list or a NumPy array. The
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access procedure is similar to that of the C-library interface: use one
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of the “find” functions to look up the index of the neighbor list in the
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global table of neighbor lists and then get access to the neighbor list
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data. The code sample below demonstrates reading the neighbor list data
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using the NumPy access method.</p>
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<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span><span class="w"> </span><span class="nn">lammps</span><span class="w"> </span><span class="kn">import</span> <span class="n">lammps</span>
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<span class="kn">import</span><span class="w"> </span><span class="nn">numpy</span><span class="w"> </span><span class="k">as</span><span class="w"> </span><span class="nn">np</span>
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<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
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<span class="n">lmp</span><span class="o">.</span><span class="n">commands_string</span><span class="p">(</span><span class="s2">"""</span>
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<span class="s2">region box block -2 2 -2 2 -2 2</span>
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<span class="s2">lattice fcc 1.0</span>
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<span class="s2">create_box 1 box</span>
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<span class="s2">create_atoms 1 box</span>
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<span class="s2">mass 1 1.0</span>
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<span class="s2">pair_style lj/cut 2.5</span>
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<span class="s2">pair_coeff 1 1 1.0 1.0</span>
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<span class="s2">run 0 post no"""</span><span class="p">)</span>
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<span class="c1"># look up the neighbor list</span>
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<span class="n">nlidx</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">find_pair_neighlist</span><span class="p">(</span><span class="s1">'lj/cut'</span><span class="p">)</span>
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<span class="n">nl</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">numpy</span><span class="o">.</span><span class="n">get_neighlist</span><span class="p">(</span><span class="n">nlidx</span><span class="p">)</span>
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<span class="n">tags</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_atom</span><span class="p">(</span><span class="s1">'id'</span><span class="p">)</span>
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<span class="nb">print</span><span class="p">(</span><span class="s2">"half neighbor list with </span><span class="si">{}</span><span class="s2"> entries"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">nl</span><span class="o">.</span><span class="n">size</span><span class="p">))</span>
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<span class="c1"># print neighbor list contents</span>
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<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">nl</span><span class="o">.</span><span class="n">size</span><span class="p">):</span>
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<span class="n">idx</span><span class="p">,</span> <span class="n">nlist</span> <span class="o">=</span> <span class="n">nl</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="n">i</span><span class="p">)</span>
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<span class="nb">print</span><span class="p">(</span><span class="s2">"</span><span class="se">\n</span><span class="s2">atom </span><span class="si">{}</span><span class="s2"> with ID </span><span class="si">{}</span><span class="s2"> has </span><span class="si">{}</span><span class="s2"> neighbors:"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">idx</span><span class="p">,</span><span class="n">tags</span><span class="p">[</span><span class="n">idx</span><span class="p">],</span><span class="n">nlist</span><span class="o">.</span><span class="n">size</span><span class="p">))</span>
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<span class="k">if</span> <span class="n">nlist</span><span class="o">.</span><span class="n">size</span> <span class="o">></span> <span class="mi">0</span><span class="p">:</span>
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<span class="k">for</span> <span class="n">n</span> <span class="ow">in</span> <span class="n">np</span><span class="o">.</span><span class="n">nditer</span><span class="p">(</span><span class="n">nlist</span><span class="p">):</span>
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<span class="nb">print</span><span class="p">(</span><span class="s2">" atom </span><span class="si">{}</span><span class="s2"> with ID </span><span class="si">{}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">tags</span><span class="p">[</span><span class="n">n</span><span class="p">]))</span>
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</pre></div>
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</div>
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<p>Another example for extracting a full neighbor list without evaluating a
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potential is shown below.</p>
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<div class="highlight-python notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span><span class="w"> </span><span class="nn">lammps</span><span class="w"> </span><span class="kn">import</span> <span class="n">lammps</span>
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<span class="kn">import</span><span class="w"> </span><span class="nn">numpy</span><span class="w"> </span><span class="k">as</span><span class="w"> </span><span class="nn">np</span>
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<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
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<span class="n">lmp</span><span class="o">.</span><span class="n">commands_string</span><span class="p">(</span><span class="s2">"""</span>
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<span class="s2">newton off</span>
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<span class="s2">region box block -2 2 -2 2 -2 2</span>
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<span class="s2">lattice fcc 1.0</span>
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<span class="s2">create_box 1 box</span>
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<span class="s2">create_atoms 1 box</span>
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<span class="s2">mass 1 1.0</span>
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<span class="s2">pair_style zero 1.0 full</span>
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<span class="s2">pair_coeff * *</span>
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<span class="s2">run 0 post no"""</span><span class="p">)</span>
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<span class="c1"># look up the neighbor list</span>
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<span class="n">nlidx</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">find_pair_neighlist</span><span class="p">(</span><span class="s1">'zero'</span><span class="p">)</span>
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<span class="n">nl</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">numpy</span><span class="o">.</span><span class="n">get_neighlist</span><span class="p">(</span><span class="n">nlidx</span><span class="p">)</span>
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<span class="n">tags</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_atom</span><span class="p">(</span><span class="s1">'id'</span><span class="p">)</span>
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<span class="nb">print</span><span class="p">(</span><span class="s2">"full neighbor list with </span><span class="si">{}</span><span class="s2"> entries"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">nl</span><span class="o">.</span><span class="n">size</span><span class="p">))</span>
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<span class="c1"># print neighbor list contents</span>
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<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">nl</span><span class="o">.</span><span class="n">size</span><span class="p">):</span>
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<span class="n">idx</span><span class="p">,</span> <span class="n">nlist</span> <span class="o">=</span> <span class="n">nl</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="n">i</span><span class="p">)</span>
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<span class="nb">print</span><span class="p">(</span><span class="s2">"</span><span class="se">\n</span><span class="s2">atom </span><span class="si">{}</span><span class="s2"> with ID </span><span class="si">{}</span><span class="s2"> has </span><span class="si">{}</span><span class="s2"> neighbors:"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">idx</span><span class="p">,</span><span class="n">tags</span><span class="p">[</span><span class="n">idx</span><span class="p">],</span><span class="n">nlist</span><span class="o">.</span><span class="n">size</span><span class="p">))</span>
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<span class="k">if</span> <span class="n">nlist</span><span class="o">.</span><span class="n">size</span> <span class="o">></span> <span class="mi">0</span><span class="p">:</span>
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<span class="k">for</span> <span class="n">n</span> <span class="ow">in</span> <span class="n">np</span><span class="o">.</span><span class="n">nditer</span><span class="p">(</span><span class="n">nlist</span><span class="p">):</span>
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<span class="k">pass</span>
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<span class="nb">print</span><span class="p">(</span><span class="s2">" atom </span><span class="si">{}</span><span class="s2"> with ID </span><span class="si">{}</span><span class="s2">"</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">tags</span><span class="p">[</span><span class="n">n</span><span class="p">]))</span>
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</pre></div>
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</div>
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<p><strong>Methods:</strong></p>
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<ul class="simple">
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<li><p><a class="reference internal" href="Python_module.html#lammps.lammps.get_neighlist" title="lammps.lammps.get_neighlist"><code class="xref py py-meth docutils literal notranslate"><span class="pre">lammps.get_neighlist()</span></code></a>: Get neighbor list for given index</p></li>
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<li><p><code class="xref py py-meth docutils literal notranslate"><span class="pre">lammps.get_neighlist_size()</span></code>: Get number of elements in neighbor list</p></li>
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<li><p><code class="xref py py-meth docutils literal notranslate"><span class="pre">lammps.get_neighlist_element_neighbors()</span></code>: Get element in neighbor list and its neighbors</p></li>
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<li><p><a class="reference internal" href="Python_module.html#lammps.lammps.find_pair_neighlist" title="lammps.lammps.find_pair_neighlist"><code class="xref py py-meth docutils literal notranslate"><span class="pre">lammps.find_pair_neighlist()</span></code></a>: Find neighbor list of pair style</p></li>
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<li><p><a class="reference internal" href="Python_module.html#lammps.lammps.find_pair_neighlist" title="lammps.lammps.find_pair_neighlist"><code class="xref py py-meth docutils literal notranslate"><span class="pre">lammps.find_fix_neighlist()</span></code></a>: Find neighbor list of fix style</p></li>
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<li><p><a class="reference internal" href="Python_module.html#lammps.lammps.find_pair_neighlist" title="lammps.lammps.find_pair_neighlist"><code class="xref py py-meth docutils literal notranslate"><span class="pre">lammps.find_compute_neighlist()</span></code></a>: Find neighbor list of compute style</p></li>
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</ul>
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<p><strong>NumPy Methods:</strong></p>
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<ul class="simple">
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<li><p><a class="reference internal" href="Python_module.html#lammps.numpy_wrapper.numpy_wrapper.get_neighlist" title="lammps.numpy_wrapper.numpy_wrapper.get_neighlist"><code class="xref py py-meth docutils literal notranslate"><span class="pre">lammps.numpy.get_neighlist()</span></code></a>: Get neighbor list for given index, which uses NumPy arrays for its element neighbor arrays</p></li>
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<li><p><a class="reference internal" href="Python_module.html#lammps.numpy_wrapper.numpy_wrapper.get_neighlist_element_neighbors" title="lammps.numpy_wrapper.numpy_wrapper.get_neighlist_element_neighbors"><code class="xref py py-meth docutils literal notranslate"><span class="pre">lammps.numpy.get_neighlist_element_neighbors()</span></code></a>: Get element in neighbor list and its neighbors (as a numpy array)</p></li>
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</ul>
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