.. index:: pair: class; rgpot::PotentialBase
.. _doxid-classrgpot_1_1_potential_base:

class rgpot::PotentialBase
==========================

.. toctree::
	:hidden:

Overview
~~~~~~~~

Abstract base class for all potential energy surfaces. :ref:`More...<details-classrgpot_1_1_potential_base>`


.. ref-code-block:: cpp
	:class: doxyrest-overview-code-block

	#include <Potential.hpp>
	
	class PotentialBase {
	public:
		// construction
	
		:ref:`PotentialBase<doxid-classrgpot_1_1_potential_base_1a35185d956a387e730f6a7e8d0716c57f>`(PotType inp_type);
		virtual :ref:`~PotentialBase<doxid-classrgpot_1_1_potential_base_1a85dc9932b5cab819c052347dcebb4221>`();

		// methods
	
		virtual std::pair<double, :ref:`AtomMatrix<doxid-classrgpot_1_1types_1_1_atom_matrix>`> :ref:`operator()<doxid-classrgpot_1_1_potential_base_1a64c4a9352dae2abb8262aeeceef71efa>`(const :ref:`AtomMatrix<doxid-classrgpot_1_1types_1_1_atom_matrix>`& positions, const std::vector<int>& atmtypes, const std::array<std::array<double, 3>, 3>& box) = 0;
		PotType :ref:`get_type<doxid-classrgpot_1_1_potential_base_1a4de79175b891b7ea98dedb310029f834>`() const;
	};
.. _details-classrgpot_1_1_potential_base:

Detailed Documentation
~~~~~~~~~~~~~~~~~~~~~~

Abstract base class for all potential energy surfaces.

Construction
------------

.. index:: pair: function; PotentialBase
.. _doxid-classrgpot_1_1_potential_base_1a35185d956a387e730f6a7e8d0716c57f:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	PotentialBase(PotType inp_type)

Constructor for :ref:`PotentialBase <doxid-classrgpot_1_1_potential_base>`.



.. rubric:: Parameters:

.. list-table::
	:widths: 20 80

	*
		- inp_type

		- The type of the potential.

.. _doxid-classrgpot_1_1_potential_base_1a85dc9932b5cab819c052347dcebb4221:
.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	virtual ~PotentialBase()

Virtual destructor.

Methods
-------

.. index:: pair: function; operator()
.. _doxid-classrgpot_1_1_potential_base_1a64c4a9352dae2abb8262aeeceef71efa:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	virtual std::pair<double, :ref:`AtomMatrix<doxid-classrgpot_1_1types_1_1_atom_matrix>`> operator()(const :ref:`AtomMatrix<doxid-classrgpot_1_1types_1_1_atom_matrix>`& positions, const std::vector<int>& atmtypes, const std::array<std::array<double, 3>, 3>& box) = 0

Main interface for potential and force calculation.



.. rubric:: Parameters:

.. list-table::
	:widths: 20 80

	*
		- positions

		- The atomic coordinates.

	*
		- atmtypes

		- The atomic numbers.

	*
		- box

		- The simulation cell vectors.



.. rubric:: Returns:

A pair containing the energy and the force matrix.

.. index:: pair: function; get_type
.. _doxid-classrgpot_1_1_potential_base_1a4de79175b891b7ea98dedb310029f834:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	PotType get_type() const

Fetches the potential type.



.. rubric:: Returns:

The potential type.