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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li>compute dihedral/local command</li>
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<div class="section" id="compute-dihedral-local-command">
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<span id="index-0"></span><h1>compute dihedral/local command<a class="headerlink" href="#compute-dihedral-local-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID dihedral/local input1 input2 ...
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</pre></div>
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</div>
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<ul class="simple">
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<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
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<li>dihedral/local = style name of this compute command</li>
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<li>one or more keywords may be appended</li>
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<li>keyword = <em>phi</em></li>
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</ul>
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<pre class="literal-block">
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<em>phi</em> = tabulate dihedral angles
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</pre>
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</div>
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<div class="section" id="examples">
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<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>compute 1 all dihedral/local phi
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</pre></div>
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</div>
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</div>
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<div class="section" id="description">
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<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
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<p>Define a computation that calculates properties of individual dihedral
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<HR>
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<H3>compute dihedral/local command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>compute ID group-ID dihedral/local input1 input2 ...
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
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<LI>dihedral/local = style name of this compute command
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<LI>one or more keywords may be appended
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<LI>keyword = <I>phi</I>
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<PRE> <I>phi</I> = tabulate dihedral angles
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</PRE>
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>compute 1 all dihedral/local phi
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Define a computation that calculates properties of individual dihedral
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interactions. The number of datums generated, aggregated across all
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processors, equals the number of angles in the system, modified by the
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group parameter as explained below.</p>
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<p>The local data stored by this command is generated by looping over all
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group parameter as explained below.
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</P>
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<P>The local data stored by this command is generated by looping over all
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the atoms owned on a processor and their dihedrals. A dihedral will
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only be included if all 4 atoms in the dihedral are in the specified
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compute group.</p>
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<p>Note that as atoms migrate from processor to processor, there will be
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compute group.
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</P>
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<P>Note that as atoms migrate from processor to processor, there will be
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no consistent ordering of the entries within the local vector or array
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from one timestep to the next. The only consistency that is
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guaranteed is that the ordering on a particular timestep will be the
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same for local vectors or arrays generated by other compute commands.
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For example, dihedral output from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command can be combined
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with data from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a>
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command in a consistent way.</p>
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<p><strong>Output info:</strong></p>
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<p>This compute calculates a local vector or local array depending on the
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For example, dihedral output from the <A HREF = "compute_property_local.html">compute
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property/local</A> command can be combined
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with data from this command and output by the <A HREF = "dump.html">dump local</A>
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command in a consistent way.
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</P>
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<P><B>Output info:</B>
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</P>
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<P>This compute calculates a local vector or local array depending on the
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number of keywords. The length of the vector or number of rows in the
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array is the number of dihedrals. If a single keyword is specified, a
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local vector is produced. If two or more keywords are specified, a
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local array is produced where the number of columns = the number of
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keywords. The vector or array can be accessed by any command that
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uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
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options.</p>
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<p>The output for <em>phi</em> will be in degrees.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
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<blockquote>
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<div>none</div></blockquote>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
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<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></p>
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<p><strong>Default:</strong> none</p>
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uses local values from a compute as input. See <A HREF = "Section_howto.html#howto_15">this
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section</A> for an overview of LAMMPS output
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options.
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</P>
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<P>The output for <I>phi</I> will be in degrees.
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</P>
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<P><B>Restrictions:</B> none
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_property_local.html">compute
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property/local</A>
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