mrmd::action::LennardJones Class Reference

#include <action/LennardJones.hpp>

Public Member Functions
real_t	getEnergy () const
real_t	getVirial () const
void	apply (data::Atoms &atoms, HalfVerletList &verletList)
template<TwoPositionsPredicate Pred>
void	apply_if (const data::Atoms &atoms, const HalfVerletList &verletList, const Pred &pred)
	LennardJones (const real_t rc, const real_t &sigma, const real_t &epsilon, const real_t &cappingDistance=0_r)
	LennardJones (const std::vector< real_t > &cappingDistance, const std::vector< real_t > &rc, const std::vector< real_t > &sigma, const std::vector< real_t > &epsilon, const idx_t &numTypes, const bool isShifted)

Constructor & Destructor Documentation

LennardJones() [1/2]

mrmd::action::LennardJones::LennardJones	(	const real_t	rc,
		const real_t &	sigma,
		const real_t &	epsilon,
		const real_t &	cappingDistance = 0_r
	)

LennardJones() [2/2]

mrmd::action::LennardJones::LennardJones	(	const std::vector< real_t > &	cappingDistance,
		const std::vector< real_t > &	rc,
		const std::vector< real_t > &	sigma,
		const std::vector< real_t > &	epsilon,
		const idx_t &	numTypes,
		const bool	isShifted
	)

Member Function Documentation

apply()

void mrmd::action::LennardJones::apply	(	data::Atoms &	atoms,
		HalfVerletList &	verletList
	)

apply_if()

template<TwoPositionsPredicate Pred>

void mrmd::action::LennardJones::apply_if	(	const data::Atoms &	atoms,
		const HalfVerletList &	verletList,
		const Pred &	pred
	)

getEnergy()

real_t mrmd::action::LennardJones::getEnergy

(

)

const

getVirial()

real_t mrmd::action::LennardJones::getVirial

(

)

const

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The documentation for this class was generated from the following files:

• mrmd/action/LennardJones.hpp
• mrmd/action/LennardJones.cpp