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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">1.1.7. </span>Neighbor list access<a class="headerlink" href="#neighbor-list-access" title="Link to this heading"></a></h1>
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<p>The following functions enable access to neighbor lists generated by
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LAMMPS or querying of their properties:</p>
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<ul class="simple">
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<li><p><a class="reference internal" href="#_CPPv429lammps_find_compute_neighlistPvPKci" title="lammps_find_compute_neighlist"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_find_compute_neighlist()</span></code></a></p></li>
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<li><p><a class="reference internal" href="#_CPPv425lammps_find_fix_neighlistPvPKci" title="lammps_find_fix_neighlist"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_find_fix_neighlist()</span></code></a></p></li>
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<li><p><a class="reference internal" href="#_CPPv426lammps_find_pair_neighlistPvPKciii" title="lammps_find_pair_neighlist"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_find_pair_neighlist()</span></code></a></p></li>
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<li><p><a class="reference internal" href="#_CPPv429lammps_neighlist_num_elementsPvi" title="lammps_neighlist_num_elements"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_neighlist_num_elements()</span></code></a></p></li>
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<li><p><a class="reference internal" href="#_CPPv434lammps_neighlist_element_neighborsPviiPiPiPPi" title="lammps_neighlist_element_neighbors"><code class="xref cpp cpp-func docutils literal notranslate"><span class="pre">lammps_neighlist_element_neighbors()</span></code></a></p></li>
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</ul>
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<hr class="docutils" />
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<dl class="cpp function">
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<dt class="sig sig-object cpp" id="_CPPv429lammps_find_compute_neighlistPvPKci">
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<span id="_CPPv329lammps_find_compute_neighlistPvPKci"></span><span id="_CPPv229lammps_find_compute_neighlistPvPKci"></span><span id="lammps_find_compute_neighlist__voidP.cCP.i"></span><span class="target" id="library_8h_1a04b80d34fe95f6931d9f6906a2c7f869"></span><span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="sig-name descname"><span class="n"><span class="pre">lammps_find_compute_neighlist</span></span></span><span class="sig-paren">(</span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">handle</span></span>, <span class="k"><span class="pre">const</span></span><span class="w"> </span><span class="kt"><span class="pre">char</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">id</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="n sig-param"><span class="pre">request</span></span><span class="sig-paren">)</span><a class="headerlink" href="#_CPPv429lammps_find_compute_neighlistPvPKci" title="Link to this definition"></a><br /></dt>
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<dd><p>Find index of a neighbor list requested by a compute</p>
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<p>The neighbor list request from a compute is identified by the compute ID and the request ID. The request ID is typically 0, but will be <blockquote>
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<div><p>0 in case a compute has multiple neighbor list requests. </p>
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</div></blockquote>
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</p>
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<dl class="field-list simple">
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<dt class="field-odd">Parameters<span class="colon">:</span></dt>
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<dd class="field-odd"><ul class="simple">
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<li><p><strong>handle</strong> – pointer to a previously created LAMMPS instance cast to <code class="docutils literal notranslate"><span class="pre">void</span> <span class="pre">*</span></code>. </p></li>
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<li><p><strong>id</strong> – Identifier of compute instance </p></li>
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<li><p><strong>reqid</strong> – request id to identify neighbor list in case there are multiple requests from the same compute </p></li>
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</ul>
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</dd>
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<dt class="field-even">Returns<span class="colon">:</span></dt>
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<dd class="field-even"><p>return neighbor list index if found, otherwise -1 </p>
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</dd>
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</dl>
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</dd></dl>
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<hr class="docutils" />
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<dl class="cpp function">
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<dt class="sig sig-object cpp" id="_CPPv425lammps_find_fix_neighlistPvPKci">
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<span id="_CPPv325lammps_find_fix_neighlistPvPKci"></span><span id="_CPPv225lammps_find_fix_neighlistPvPKci"></span><span id="lammps_find_fix_neighlist__voidP.cCP.i"></span><span class="target" id="library_8h_1a51652806cc5a984712a87de083396a48"></span><span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="sig-name descname"><span class="n"><span class="pre">lammps_find_fix_neighlist</span></span></span><span class="sig-paren">(</span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">handle</span></span>, <span class="k"><span class="pre">const</span></span><span class="w"> </span><span class="kt"><span class="pre">char</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">id</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="n sig-param"><span class="pre">request</span></span><span class="sig-paren">)</span><a class="headerlink" href="#_CPPv425lammps_find_fix_neighlistPvPKci" title="Link to this definition"></a><br /></dt>
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<dd><p>Find index of a neighbor list requested by a fix</p>
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<p>The neighbor list request from a fix is identified by the fix ID and the request ID. The request ID is typically 0, but will be > 0 in case a fix has multiple neighbor list requests.</p>
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<dl class="field-list simple">
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<dt class="field-odd">Parameters<span class="colon">:</span></dt>
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<dd class="field-odd"><ul class="simple">
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<li><p><strong>handle</strong> – pointer to a previously created LAMMPS instance cast to <code class="docutils literal notranslate"><span class="pre">void</span> <span class="pre">*</span></code>. </p></li>
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<li><p><strong>id</strong> – Identifier of fix instance </p></li>
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<li><p><strong>reqid</strong> – request id to identify neighbor list in case there are multiple requests from the same fix </p></li>
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</ul>
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</dd>
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<dt class="field-even">Returns<span class="colon">:</span></dt>
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<dd class="field-even"><p>return neighbor list index if found, otherwise -1 </p>
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</dd>
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</dl>
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</dd></dl>
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||
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||
<hr class="docutils" />
|
||
<dl class="cpp function">
|
||
<dt class="sig sig-object cpp" id="_CPPv426lammps_find_pair_neighlistPvPKciii">
|
||
<span id="_CPPv326lammps_find_pair_neighlistPvPKciii"></span><span id="_CPPv226lammps_find_pair_neighlistPvPKciii"></span><span id="lammps_find_pair_neighlist__voidP.cCP.i.i.i"></span><span class="target" id="library_8h_1a859b206fea42bc2db03c992acc478cbc"></span><span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="sig-name descname"><span class="n"><span class="pre">lammps_find_pair_neighlist</span></span></span><span class="sig-paren">(</span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">handle</span></span>, <span class="k"><span class="pre">const</span></span><span class="w"> </span><span class="kt"><span class="pre">char</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">style</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="n sig-param"><span class="pre">exact</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="n sig-param"><span class="pre">nsub</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="n sig-param"><span class="pre">request</span></span><span class="sig-paren">)</span><a class="headerlink" href="#_CPPv426lammps_find_pair_neighlistPvPKciii" title="Link to this definition"></a><br /></dt>
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||
<dd><p>Find index of a neighbor list requested by a pair style</p>
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<p>This function determines which of the available neighbor lists for pair styles matches the given conditions. It first matches the style name. If exact is 1 the name must match exactly, if exact is 0, a regular expression or sub-string match is done. If the pair style is hybrid or hybrid/overlay the style is matched against the sub styles instead. If a the same pair style is used multiple times as a sub-style, the nsub argument must be > 0 and represents the nth instance of the sub-style (same as for the pair_coeff command, for example). In that case nsub=0 will not produce a match and this function will return -1.</p>
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<p>The final condition to be checked is the request ID (reqid). This will normally be 0, but some pair styles request multiple neighbor lists and set the request ID to a value > 0.</p>
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<dl class="field-list simple">
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<dt class="field-odd">Parameters<span class="colon">:</span></dt>
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<dd class="field-odd"><ul class="simple">
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<li><p><strong>handle</strong> – pointer to a previously created LAMMPS instance cast to <code class="docutils literal notranslate"><span class="pre">void</span> <span class="pre">*</span></code>. </p></li>
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<li><p><strong>style</strong> – String used to search for pair style instance </p></li>
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<li><p><strong>exact</strong> – Flag to control whether style should match exactly or only a regular expression / sub-string match is applied. </p></li>
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<li><p><strong>nsub</strong> – match nsub-th hybrid sub-style instance of the same style </p></li>
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<li><p><strong>reqid</strong> – request id to identify neighbor list in case there are multiple requests from the same pair style instance </p></li>
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</ul>
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</dd>
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<dt class="field-even">Returns<span class="colon">:</span></dt>
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<dd class="field-even"><p>return neighbor list index if found, otherwise -1 </p>
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</dd>
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</dl>
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</dd></dl>
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<hr class="docutils" />
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<dl class="cpp function">
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<dt class="sig sig-object cpp" id="_CPPv429lammps_neighlist_num_elementsPvi">
|
||
<span id="_CPPv329lammps_neighlist_num_elementsPvi"></span><span id="_CPPv229lammps_neighlist_num_elementsPvi"></span><span id="lammps_neighlist_num_elements__voidP.i"></span><span class="target" id="library_8h_1ab4cd0310c0638fad6352d0081194bdd8"></span><span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="sig-name descname"><span class="n"><span class="pre">lammps_neighlist_num_elements</span></span></span><span class="sig-paren">(</span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">handle</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="n sig-param"><span class="pre">idx</span></span><span class="sig-paren">)</span><a class="headerlink" href="#_CPPv429lammps_neighlist_num_elementsPvi" title="Link to this definition"></a><br /></dt>
|
||
<dd><p>Return the number of entries in the neighbor list with given index</p>
|
||
<dl class="field-list simple">
|
||
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
|
||
<dd class="field-odd"><ul class="simple">
|
||
<li><p><strong>handle</strong> – pointer to a previously created LAMMPS instance cast to <code class="docutils literal notranslate"><span class="pre">void</span> <span class="pre">*</span></code>. </p></li>
|
||
<li><p><strong>idx</strong> – neighbor list index </p></li>
|
||
</ul>
|
||
</dd>
|
||
<dt class="field-even">Returns<span class="colon">:</span></dt>
|
||
<dd class="field-even"><p>return number of entries in neighbor list, -1 if idx is not a valid index </p>
|
||
</dd>
|
||
</dl>
|
||
</dd></dl>
|
||
|
||
<hr class="docutils" />
|
||
<dl class="cpp function">
|
||
<dt class="sig sig-object cpp" id="_CPPv434lammps_neighlist_element_neighborsPviiPiPiPPi">
|
||
<span id="_CPPv334lammps_neighlist_element_neighborsPviiPiPiPPi"></span><span id="_CPPv234lammps_neighlist_element_neighborsPviiPiPiPPi"></span><span id="lammps_neighlist_element_neighbors__voidP.i.i.iP.iP.iPP"></span><span class="target" id="library_8h_1a0bd03926cf3a3ebb93311dab400c792c"></span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="sig-name descname"><span class="n"><span class="pre">lammps_neighlist_element_neighbors</span></span></span><span class="sig-paren">(</span><span class="kt"><span class="pre">void</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">handle</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="n sig-param"><span class="pre">idx</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="n sig-param"><span class="pre">element</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">iatom</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">numneigh</span></span>, <span class="kt"><span class="pre">int</span></span><span class="w"> </span><span class="p"><span class="pre">*</span></span><span class="p"><span class="pre">*</span></span><span class="n sig-param"><span class="pre">neighbors</span></span><span class="sig-paren">)</span><a class="headerlink" href="#_CPPv434lammps_neighlist_element_neighborsPviiPiPiPPi" title="Link to this definition"></a><br /></dt>
|
||
<dd><p>Return atom local index, number of neighbors, and array of neighbor local atom indices of neighbor list entry</p>
|
||
<dl class="field-list simple">
|
||
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
|
||
<dd class="field-odd"><ul class="simple">
|
||
<li><p><strong>handle</strong> – pointer to a previously created LAMMPS instance cast to <code class="docutils literal notranslate"><span class="pre">void</span> <span class="pre">*</span></code>. </p></li>
|
||
<li><p><strong>idx</strong> – index of this neighbor list in the list of all neighbor lists </p></li>
|
||
<li><p><strong>element</strong> – index of this neighbor list entry </p></li>
|
||
<li><p><strong>iatom</strong> – <strong>[out]</strong> local atom index (i.e. in the range [0, nlocal + nghost), -1 if invalid idx or element value </p></li>
|
||
<li><p><strong>numneigh</strong> – <strong>[out]</strong> number of neighbors of atom iatom or 0 </p></li>
|
||
<li><p><strong>neighbors</strong> – <strong>[out]</strong> pointer to array of neighbor atom local indices or NULL </p></li>
|
||
</ul>
|
||
</dd>
|
||
</dl>
|
||
</dd></dl>
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