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<title>compute basal/atom command — LAMMPS 15 May 2015 version documentation</title>
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<li>compute basal/atom command</li>
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<div class="section" id="compute-basal-atom-command">
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<span id="index-0"></span><h1>compute basal/atom command<a class="headerlink" href="#compute-basal-atom-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 basal/atom
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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>basal/atom = style name of this compute command</li>
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</ul>
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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 basal/atom
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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>Defines a computation that calculates the hexagonal close-packed “c”
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lattice vector for each atom in the group. It does this by
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calculating the normal unit vector to the basal plane for each atom.
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The results enable efficient identification and characterization of
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twins and grains in hexagonal close-packed structures.</p>
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<p>The output of the compute is thus the 3 components of a unit vector
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associdate with each atom. The components are set to 0.0 for
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atoms not in the group.</p>
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<p>Details of the calculation are given in <a class="reference internal" href="#barrett"><span>(Barrett)</span></a>.</p>
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<p>The neighbor list needed to compute this quantity is constructed each
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time the calculation is performed (i.e. each time a snapshot of atoms
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is dumped). Thus it can be inefficient to compute/dump this quantity
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too frequently or to have multiple compute/dump commands, each of
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which computes this quantity.</p>
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<p>An example input script that uses this compute is provided
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in examples/USER/misc/basal.</p>
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<p><strong>Output info:</strong></p>
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<p>This compute calculates a per-atom array with 3 columns, which can be
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accessed by indices 1-3 by any command that uses per-atom values from
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a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
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options.</p>
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<p>The per-atom vector values are unitless since the 3 columns represent
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components of a unit vector.</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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<p>This compute is part of the USER-MISC package. It is only enabled if
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LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
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<p>The output of this compute will be meaningless unless the atoms are on
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(or near) hcp lattice sites, since the calculation assumes a
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well-defined basal plane.</p>
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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="compute_centro_atom.html"><em>compute centro/atom</em></a>, <a class="reference internal" href="compute_ackland_atom.html"><em>compute ackland/atom</em></a></p>
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<p><strong>Default:</strong> none</p>
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<hr class="docutils" />
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<p id="barrett"><strong>(Barrett)</strong> Barrett, Tschopp, El Kadiri, Scripta Mat. 66, p.666 (2012).</p>
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