forked from lijiext/lammps
78 lines
2.7 KiB
Plaintext
78 lines
2.7 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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compute angle/local command :h3
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[Syntax:]
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compute ID group-ID angle/local input1 input2 ... :pre
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ID, group-ID are documented in "compute"_compute.html command :ulb,l
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angle/local = style name of this compute command :l
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one or more keywords may be appended :l
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keyword = {theta} or {eng} :l
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{theta} = tabulate angles
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{eng} = tabulate angle energies :pre
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:ule
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[Examples:]
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compute 1 all angle/local theta
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compute 1 all angle/local eng theta :pre
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[Description:]
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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.
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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
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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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"angle_style"_angle_style.html command) by setting their angle type to
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0 are not included. Angles that have been turned off (see the "fix
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shake"_fix_shake.html or "delete_bonds"_delete_bonds.html 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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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 "compute
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property/local"_compute_property_local.html command can be combined
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with data from this command and output by the "dump local"_dump.html
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command in a consistent way.
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[Output info:]
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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 "this
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section"_Section_howto.html#howto_15 for an overview of LAMMPS output
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options.
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The output for {theta} will be in degrees. The output for {eng} will
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be in energy "units"_units.html.
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[Restrictions:] none
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[Related commands:]
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"dump local"_dump.html, "compute
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property/local"_compute_property_local.html
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[Default:] none
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