(b1913440) · Commits · 郑智淋 / lammps

doc/compute_coord_atom.html

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		<HTML>
		<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>
		</CENTER>






		<HR>

		<H3>compute coord/atom command
		</H3>
		<P><B>Syntax:</B>
		</P>
		<PRE>compute ID group-ID coord/atom cutoff
		</PRE>
		<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
		<LI>coord/atom = style name of this compute command
		</UL>
		<P>cutoff = distance within which to count coordination neighbors (distance units)
		</P>
		<P><B>Examples:</B>
		</P>
		<PRE>compute 1 all coord/atom 2.0
		</PRE>
		<P><B>Description:</B>
		</P>
		<P>Define a computation that calculates the coordination number for each
		atom in a group. This can be output via the <A HREF = "dump.html">dump custom</A>
		command.
		</P>
		<P>The coordination number is defined as the number of neighbor atoms
		within the specified cutoff distance from the central atom.
		</P>
		<P>The neighbor list needed to compute this quantity is constructed each
		time the calculation is performed (i.e. each time a snapshot of atoms
		is dumped). Thus it can be inefficient to compute/dump this quantity
		too frequently or to have multiple compute/dump commands, each of a
		<I>coord/atom</I> style.
		</P>
		<P><B>Restrictions:</B> none
		</P>
		<P><B>Related commands:</B> none
		</P>
		<P><B>Default:</B> none
		</P>
		</HTML>

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		"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

		:link(lws,http://lammps.sandia.gov)
		:link(ld,Manual.html)
		:link(lc,Section_commands.html#comm)

		:line

		compute coord/atom command :h3

		[Syntax:]

		compute ID group-ID coord/atom cutoff :pre

		ID, group-ID are documented in "compute"_compute.html command
		coord/atom = style name of this compute command :ul
		cutoff = distance within which to count coordination neighbors (distance units)

		[Examples:]

		compute 1 all coord/atom 2.0 :pre

		[Description:]

		Define a computation that calculates the coordination number for each
		atom in a group. This can be output via the "dump custom"_dump.html
		command.

		The coordination number is defined as the number of neighbor atoms
		within the specified cutoff distance from the central atom.

		The neighbor list needed to compute this quantity is constructed each
		time the calculation is performed (i.e. each time a snapshot of atoms
		is dumped). Thus it can be inefficient to compute/dump this quantity
		too frequently or to have multiple compute/dump commands, each of a
		{coord/atom} style.

		[Restrictions:] none

		[Related commands:] none

		[Default:] none