Added hexatic bond orientational order parameter

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14232 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2015-11-04 06:06:40 +00:00
parent f227080d70
commit 984132322e
1 changed files with 7 additions and 6 deletions

View File

@ -63,10 +63,10 @@ from 1 to N. A leading asterisk means all types from 1 to n
(inclusive). A middle asterisk means all types from m to n
(inclusive).
The value of all order parameters will be 0.0+0.0i for atoms not in the
The value of all order parameters will be zero for atoms not in the
specified compute group. An order parameter for atoms that have no
neighbors of the specified atom type within the cutoff distance will
be 0.0+0.0i.
be zero.
The neighbor list needed to compute this quantity is constructed each
time the calculation is performed (i.e. each time a snapshot of atoms
@ -90,18 +90,19 @@ the neighbor list.
If single {type1} keyword is specified (or if none are specified),
this compute calculates a per-atom array with 2 columns, giving the
real and imaginary parts of the order parameter, respectively.
real and imaginary parts of {q}6, respectively.
If multiple {typeN} keywords are specified, this compute calculates
a per-atom array with 2*N columns, with each consecutive pair of
columns giving the real and imaginary parts of one order parameter.
columns giving the real and imaginary parts of {q}6.
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 array values will be floating point numbers, as
explained above.
The per-atom array values will be pairs of numbers representing the
real and imaginary parts of {q}6, a complex number subject to the
constraint |{q}6| <= 1.
[Restrictions:] none