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< title > compute angle/local command — LAMMPS documentation< / title >
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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 > compute angle/local command< / li >
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< a href = "http://lammps.sandia.gov" > Website< / a >
< a href = "Section_commands.html#comm" > Commands< / a >
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< span id = "index-0" > < / span > < h1 > compute angle/local command< a class = "headerlink" href = "#compute-angle-local-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > compute ID group-ID angle/local input1 input2 ...
< / pre > < / div >
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< ul class = "simple" >
< li > ID, group-ID are documented in < a class = "reference internal" href = "compute.html" > < em > compute< / em > < / 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 >
< / ul >
< pre class = "literal-block" >
< em > theta< / em > = tabulate angles
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< em > eng< / em > = tabulate angle energies
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< / pre >
< / div >
< div class = "section" id = "examples" >
< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > compute 1 all angle/local theta
compute 1 all angle/local eng theta
< / pre > < / div >
< / div >
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< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > Define a computation that calculates properties of individual angle
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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 >
< 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 angles. An angle will only
be included if all 3 atoms in the angle are in the specified compute
group. Any angles that have been broken (see the
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< a class = "reference internal" href = "angle_style.html" > < em > angle_style< / em > < / a > command) by setting their angle type to
0 are not included. Angles that have been turned off (see the < a class = "reference internal" href = "fix_shake.html" > < em > fix shake< / em > < / a > or < a class = "reference internal" href = "delete_bonds.html" > < em > delete_bonds< / em > < / a > commands) by
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setting their angle type negative are written into the file, but their
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energy will be 0.0.< / p >
< 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
from one timestep to the next. The only consistency that is
guaranteed is that the ordering on a particular timestep will be the
same for local vectors or arrays generated by other compute commands.
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For example, angle output from the < a class = "reference internal" href = "compute_property_local.html" > < em > compute property/local< / em > < / a > command can be combined
with data from this command and output by the < a class = "reference internal" href = "dump.html" > < em > dump local< / em > < / a >
command in a consistent way.< / p >
< p > < strong > Output info:< / strong > < / p >
< 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
array is the number of angles. If a single keyword is specified, a
local vector is produced. If two or more keywords are specified, a
local array is produced where the number of columns = the number of
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
options.< / p >
< p > The output for < em > theta< / em > will be in degrees. The output for < em > eng< / em > will
be in energy < a class = "reference internal" href = "units.html" > < em > units< / em > < / a > .< / p >
< / div >
< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< blockquote >
< div > none< / div > < / blockquote >
< / div >
< div class = "section" id = "related-commands" >
< h2 > Related commands< a class = "headerlink" href = "#related-commands" title = "Permalink to this headline" > ¶< / a > < / h2 >
< 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 >
< p > < strong > Default:< / strong > none< / p >
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© Copyright 2013 Sandia Corporation.
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