:orphan:

:mod:`atsim.potentials._dlpoly_writeTABEAM`
===========================================

.. py:module:: atsim.potentials._dlpoly_writeTABEAM

.. autoapi-nested-parse::

   Module containing functions for creating DL_POLY TABEAM files



Module Contents
---------------


Functions
~~~~~~~~~

.. autoapisummary::

   atsim.potentials._dlpoly_writeTABEAM.writeTABEAM
   atsim.potentials._dlpoly_writeTABEAM.writeTABEAMFinnisSinclair


.. function:: writeTABEAM(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, title='')

   Create ``TABEAM`` file for use with the ``DL_POLY`` simulation code.

   .. seealso ::

     For a working example using this function see :ref:`eam_example_2b`


   :param nrho:  Number of entries in tabulated embedding functions
   :type nrho: int
   :param drho:  Step size between consecutive embedding function entries
   :type drho: float
   :param nr:  Number of entries in tabulated pair potentials and density functions
   :type nr: int
   :param dr:  Step size between entries in tabulated pair potentials and density functions
   :type dr: float
   :param eampots: Potentials List of potentials.EAMPotential objects
   :type eam: list
   :param pair: Potentials List of potentials.Potential objects
   :type pairpots: list
   :param out:  Python file object to which TABEAM data should be written
   :type out: file object
   :param title:  Title of TABEAM file
   :type title: str


.. function:: writeTABEAMFinnisSinclair(nrho, drho, nr, dr, eampots, pairpots, out=sys.stdout, title='')

   Create Exended EAM variant of DL_POLY ``TABEAM`` file.

   The :class:`~atsim.potentials.EAMPotential` instances within the ``eampots`` list are expected to provide individual density functions
   for each species pair in the species being tabulated. See :meth:`~atsim.potentials.EAMPotential.__init__` for how these are specified
   to the :class:`~atsim.potentials.EAMPotential` constructor.

   .. note :: The Extended EAM variant for which this function creates ``TABEAM`` files (i.e. metal potential type = eeam) is only supported in DL_POLY versions >= 4.05.


   .. seealso ::

     For a working example using this function see :ref:`eam_example_3b`

   :param nrho:  Number of entries in tabulated embedding functions
   :type nrho: int
   :param drho:  Step size between consecutive embedding function entries
   :type drho: float
   :param nr:  Number of entries in tabulated pair potentials and density functions
   :type nr: int
   :param dr:  Step size between entries in tabulated pair potentials and density functions
   :type dr: float
   :param eampots: Potentials List of :class:`atsim.potentials.EAMPotential` objects
   :type eam: list
   :param pairpots: Potentials List of :class:`atsim.potentials.Potential` objects
   :type pairpots: list
   :param out:  Python file object to which ``TABEAM`` data should be written
   :type out: file object
   :param title:  Title of TABEAM file
   :type title: str