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doc/compute_coord_atom.txt
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@ -10,44 +10,65 @@ compute coord/atom command :h3
[Syntax:]
compute ID group-ID coord/atom cutoff :pre
compute ID group-ID coord/atom cutoff type1 type2 ... :pre
ID, group-ID are documented in "compute"_compute.html command
coord/atom = style name of this compute command
cutoff = distance within which to count coordination neighbors (distance units) :ul
cutoff = distance within which to count coordination neighbors (distance units)
typeN = atom type for Nth coordination count (see asterisk form below) :ul
[Examples:]
compute 1 all coord/atom 2.0 :pre
compute 1 all coord/atom 2.0
compute 1 all coord/atom 6.0 1 2
compute 1 all coord/atom 6.0 2*4 5*8 * :pre
[Description:]
Define a computation that calculates the coordination number for each
atom in a group.
Define a computation that calculates one or more coordination numbers
for each atom in a group.
The value of the coordination number will be 0.0 for atoms not in the
A coordination number is defined as the number of neighbor atoms with
specified atom type(s) that are within the specified cutoff distance
from the central atom. Atoms not in the group are included in a
coordination number of atoms in the group.
The {typeN} keywords allow you to specify which atom types contribute
to each coordination number. One coordination number is computed for
each of the {typeN} keywords listed. If no {typeN} keywords are
listed, a single coordination number is calculated, which includes
atoms of all types (same as the "*" format, see below).
The {typeN} keywords can be specified in one of two ways. An explicit
numeric value can be used, as in the 2nd example above. Or a
wild-card asterisk can be used to specify a range of atom types. This
takes the form "*" or "*n" or "n*" or "m*n". If N = the number of
atom types, then an asterisk with no numeric values means all types
from 1 to N. A leading asterisk means all types from 1 to n
(inclusive). A trailing asterisk means all types from n to N
(inclusive). A middle asterisk means all types from m to n
(inclusive).
The value of all coordination numbers will be 0.0 for atoms not in the
specified compute group.
The coordination number is defined as the number of neighbor atoms
within the specified cutoff distance from the central atom. Atoms not
in the group are included in the coordination number of atoms in the
group.
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.
too frequently.
[Output info:]
This compute calculates a per-atom vector, which can be accessed by
any command that uses per-atom values from a compute as input. See
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
LAMMPS output options.
If single {type1} keyword is specified (or if none are specified),
this compute calculates a per-atom vector. If multiple {typeN}
keywords are specified, this compute calculates a per-atom array, with
N columns. These values can be accessed by any command that uses
per-atom values from a compute as input. See "Section_howto
15"_Section_howto.html#howto_15 for an overview of LAMMPS output
options.
The per-atom vector values will be a number >= 0.0, as explained
above.
The per-atom vector or array values will be a number >= 0.0, as
explained above.
[Restrictions:] none