.. index:: pair: class; rgpot::LJPot
.. _doxid-classrgpot_1_1_l_j_pot:

class rgpot::LJPot
==================

.. toctree::
	:hidden:

Overview
~~~~~~~~

Implementation of a shifted 12-6 Lennard-Jones potential. :ref:`More...<details-classrgpot_1_1_l_j_pot>`


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

	#include <LJPot.hpp>
	
	class LJPot: public rgpot::Potential< LJPot > {
	public:
		// construction
	
		:ref:`LJPot<doxid-classrgpot_1_1_l_j_pot_1ac55b1c8585416be6c5a593c6815344d6>`();

		// methods
	
		void :ref:`forceImpl<doxid-classrgpot_1_1_l_j_pot_1a74c9c2b391a010329a97b272ef1cc776>`(const :ref:`ForceInput<doxid-structrgpot_1_1_force_input>`& in, :ref:`ForceOut<doxid-structrgpot_1_1_force_out>`* out) const;
	};
.. _details-classrgpot_1_1_l_j_pot:

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

Implementation of a shifted 12-6 Lennard-Jones potential.

This method calculates pairwise interactions between all atoms within the cutoff radius. It applies the minimum image convention using the provided box dimensions to handle periodic boundaries.

.. note::

	This implementation is adapted, untouched from the `eOn project <https://github.com/TheochemUI/EONgit/blob/stable/client/potentials/LJ/LJ.cpp>`__.



.. warning::

	The box is assumed to be orthogonal.

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

.. index:: pair: function; LJPot
.. _doxid-classrgpot_1_1_l_j_pot_1ac55b1c8585416be6c5a593c6815344d6:

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

	LJPot()

Default constructor initializing parameters.

Methods
-------

.. index:: pair: function; forceImpl
.. _doxid-classrgpot_1_1_l_j_pot_1a74c9c2b391a010329a97b272ef1cc776:

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

	void forceImpl(const :ref:`ForceInput<doxid-structrgpot_1_1_force_input>`& in, :ref:`ForceOut<doxid-structrgpot_1_1_force_out>`* out) const

Computes the forces and energy for a given configuration.



.. rubric:: Parameters:

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

	*
		- in

		- Structure containing coordinates and cell info.

	*
		- out

		- Pointer to the results structure.



.. rubric:: Returns:

Void.