.. index:: compute hexorder/atom

compute hexorder/atom command
=============================

Syntax
""""""

.. parsed-literal::

   compute ID group-ID hexorder/atom keyword values ...

* ID, group-ID are documented in :doc:`compute <compute>` command
* hexorder/atom = style name of this compute command
* one or more keyword/value pairs may be appended

  .. parsed-literal::

     keyword = *degree* or *nnn* or *cutoff*
       *cutoff* value = distance cutoff
       *nnn* value = number of nearest neighbors
       *degree* value = degree *n* of order parameter

Examples
""""""""

.. code-block:: LAMMPS

   compute 1 all hexorder/atom
   compute 1 all hexorder/atom degree 4 nnn 4 cutoff 1.2

Description
"""""""""""

Define a computation that calculates :math:`q_n` the bond-orientational
order parameter for each atom in a group. The hexatic (\ *n* = 6) order
parameter was introduced by :ref:`Nelson and Halperin <Nelson>` as a way to detect
hexagonal symmetry in two-dimensional systems. For each atom, :math:`q_n`
is a complex number (stored as two real numbers) defined as follows:

.. math::

   q_n = \frac{1}{nnn}\sum_{j = 1}^{nnn} e^{n i \theta({\bf r}_{ij})}

where the sum is over the *nnn* nearest neighbors
of the central atom. The angle :math:`\theta`
is formed by the bond vector :math:`r_{ij}` and the *x* axis.
:math:`\theta` is calculated only using the *x* and *y* components,
whereas the distance from the
central atom is calculated using all three
*x*, *y*, and *z* components of the bond vector.
Neighbor atoms not in the group
are included in the order parameter of atoms in the group.

The optional keyword *cutoff* defines the distance cutoff
used when searching for neighbors. The default value, also
the maximum allowable value, is the cutoff specified
by the pair style.

The optional keyword *nnn* defines the number of nearest
neighbors used to calculate :math:`q_n`. The default value is 6.
If the value is NULL, then all neighbors up to the
distance cutoff are used.

The optional keyword *degree* sets the degree *n* of the order parameter.
The default value is 6. For a perfect hexagonal lattice with
*nnn* = 6,
:math:`q_6 = e^{6 i \phi}` for all atoms, where the constant :math:`0 < \phi < \frac{\pi}{3}`
depends only on the orientation of the lattice relative to the *x* axis.
In an isotropic liquid, local neighborhoods may still exhibit
weak hexagonal symmetry, but because the orientational correlation
decays quickly with distance, the value of :math:`\phi` will be different for
different atoms, and so when :math:`q_6` is averaged over all the atoms
in the system, :math:`| \left< q_6 \right> | << 1`.

The value of :math:`q_n` is set to zero for atoms not in the
specified compute group, as well as for atoms that have less than
*nnn* neighbors within the distance cutoff.

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.

.. note::

   If you have a bonded system, then the settings of
   :doc:`special_bonds <special_bonds>` command can remove pairwise
   interactions between atoms in the same bond, angle, or dihedral.  This
   is the default setting for the :doc:`special_bonds <special_bonds>`
   command, and means those pairwise interactions do not appear in the
   neighbor list.  Because this fix uses the neighbor list, it also means
   those pairs will not be included in the order parameter.  This
   difficulty can be circumvented by writing a dump file, and using the
   :doc:`rerun <rerun>` command to compute the order parameter for
   snapshots in the dump file.  The rerun script can use a
   :doc:`special_bonds <special_bonds>` command that includes all pairs in
   the neighbor list.

Output info
"""""""""""

This compute calculates a per-atom array with 2 columns, giving the
real and imaginary parts :math:`q_n`, a complex number restricted to the
unit disk of the complex plane i.e. :math:`Re(q_n)^2 + Im(q_n)^2 <= 1`.

These values can be accessed by any command that uses per-atom values
from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
page for an overview of LAMMPS output options.

Restrictions
""""""""""""

This compute is part of the EXTRA-COMPUTE package.  It is only enabled if
LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.

Related commands
""""""""""""""""

:doc:`compute orientorder/atom <compute_orientorder_atom>`, :doc:`compute coord/atom <compute_coord_atom>`, :doc:`compute centro/atom <compute_centro_atom>`

Default
"""""""

The option defaults are *cutoff* = pair style cutoff, *nnn* = 6, *degree* = 6

----------

.. _Nelson:

**(Nelson)** Nelson, Halperin, Phys Rev B, 19, 2457 (1979).
