.. index:: compute property/molecule

compute property/molecule command
=================================

Syntax
""""""

.. parsed-literal::

   compute ID group-ID property/molecule general_keyword general_values input1 input2 ...

* ID, group-ID are documented in :doc:`compute <compute>` command
* property/molecule = style name of this compute command
* general_keywords general_values are documented in `compute <compute.html">`_
* input = one or more attributes
.. parsed-literal::

     possible attributes = mol cout
       mol = molecule ID
       count = # of atoms in molecule



Examples
""""""""

.. parsed-literal::

   compute 1 all property/molecule mol

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

Define a computation that stores the specified attributes as global
data so it can be accessed by other :ref:`output commands <howto_8>` and used in conjunction with
other commands that generate per-molecule data, such as :doc:`compute com/molecule <compute_com_molecule>` and :doc:`compute msd/molecule <compute_msd_molecule>`.

The ordering of per-molecule quantities produced by this compute is
consistent with the ordering produced by other compute commands that
generate per-molecule datums.  Conceptually, them molecule IDs will be
in ascending order for any molecule with one or more of its atoms in
the specified group.

The *mol* attribute is the molecule ID.  This attribute can be used to
produce molecule IDs as labels for per-molecule datums generated by
other computes or fixes when they are output to a file, e.g. by the
:doc:`fix ave/time <fix_ave_time>` command.

The *count* attribute is the number of atoms in the molecule.

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

This compute calculates a global vector or global array depending on
the number of input values.  The length of the vector or number of
rows in the array is the number of molecules.  If a single input is
specified, a global vector is produced.  If two or more inputs are
specified, a global array is produced where the number of columns =
the number of inputs.  The vector or array can be accessed by any
command that uses global values from a compute as input.  See :ref:`this section <howto_8>` for an overview of LIGGGHTS(R)-PUBLIC output
options.

The vector or array values will be integers that correspond to the
specified attribute.

Restrictions
""""""""""""
 none

**Related commands:** none

**Default:** none


.. _liws: http://www.cfdem.com
.. _ld: Manual.html
.. _lc: Section_commands.html#comm