2009-12-19 01:25:39 +08:00
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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<HR>
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<H3>compute angle/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 angle/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>angle/local = style name of this compute command
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<LI>zero or more keywords may be appended
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2009-12-19 05:24:44 +08:00
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<LI>keyword = <I>theta</I> or <I>eng</I>
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2009-12-19 01:25:39 +08:00
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<PRE> <I>theta</I> = tabulate angles
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2009-12-19 05:24:44 +08:00
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<I>eng</I> = tabulate angle energies
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2009-12-19 01:25:39 +08:00
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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 angle/local theta
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2009-12-19 05:24:44 +08:00
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compute 1 all angle/local eng theta
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2009-12-19 01:25:39 +08:00
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</PRE>
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<P><B>Description:</B>
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</P>
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2009-12-19 05:42:39 +08:00
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<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.
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2009-12-19 01:25:39 +08:00
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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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2009-12-19 05:24:44 +08:00
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the atoms owned on a processor and their angles. An angle will only
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be included if all 3 atoms in the angle are in the specified compute
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group. Any angles that have been broken (see the
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<A HREF = "angle_style.html">angle_style</A> command) by setting their angle type to
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0 are not included. Angles that have been turned off (see the <A HREF = "fix_shake.html">fix
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shake</A> or <A HREF = "delete_bonds.html">delete_bonds</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.
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2009-12-19 01:25:39 +08:00
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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, angle 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 angles. 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 HREF = "Section_howto.html#4_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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2010-01-24 07:20:05 +08:00
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<P>The output for <I>theta</I> will be in degrees. The output for <I>eng</I> will
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be in energy <A HREF = "units.html">units</A>.
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</P>
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2009-12-19 01:25:39 +08:00
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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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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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