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doc/html/compute_angle_local.html
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@ -128,14 +128,14 @@
<span id="index-0"></span><h1>compute angle/local command</h1>
<div class="section" id="syntax">
<h2>Syntax</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">angle</span><span class="o">/</span><span class="n">local</span> <span class="n">input1</span> <span class="n">input2</span> <span class="o">...</span>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">angle</span><span class="o">/</span><span class="n">local</span> <span class="n">value1</span> <span class="n">value2</span> <span class="o">...</span>
</pre></div>
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</li>
<li>angle/local = style name of this compute command</li>
<li>one or more keywords may be appended</li>
<li>keyword = <em>theta</em> or <em>eng</em></li>
<li>one or more values may be appended</li>
<li>value = <em>theta</em> or <em>eng</em></li>
</ul>
<pre class="literal-block">
<em>theta</em> = tabulate angles
@ -155,6 +155,8 @@
interactions. The number of datums generated, aggregated across all
processors, equals the number of angles in the system, modified by the
group parameter as explained below.</p>
<p>The value <em>theta</em> is the angle for the 3 atoms in the interaction.</p>
<p>The value <em>eng</em> is the interaction energy for the angle.</p>
<p>The local data stored by this command is generated by looping over all
the atoms owned on a processor and their angles. An angle will only
be included if all 3 atoms in the angle are in the specified compute
@ -171,6 +173,12 @@ same for local vectors or arrays generated by other compute commands.
For example, angle output from the <a class="reference internal" href="compute_property_local.html"><span class="doc">compute property/local</span></a> command can be combined
with data from this command and output by the <a class="reference internal" href="dump.html"><span class="doc">dump local</span></a>
command in a consistent way.</p>
<p>Here is an example of how to do this:</p>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="mi">1</span> <span class="nb">all</span> <span class="nb">property</span><span class="o">/</span><span class="n">local</span> <span class="n">atype</span> <span class="n">aatom1</span> <span class="n">aatom2</span> <span class="n">aatom3</span>
<span class="n">compute</span> <span class="mi">2</span> <span class="nb">all</span> <span class="n">angle</span><span class="o">/</span><span class="n">local</span> <span class="n">theta</span> <span class="n">eng</span>
<span class="n">dump</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">local</span> <span class="mi">1000</span> <span class="n">tmp</span><span class="o">.</span><span class="n">dump</span> <span class="n">index</span> <span class="n">c_1</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span> <span class="n">c_1</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span> <span class="n">c_1</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span> <span class="n">c_1</span><span class="p">[</span><span class="mi">4</span><span class="p">]</span> <span class="n">c_2</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span> <span class="n">c_2</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span>
</pre></div>
</div>
<p><strong>Output info:</strong></p>
<p>This compute calculates a local vector or local array depending on the
number of keywords. The length of the vector or number of rows in the