mrmd::action::impl::CappedLennardJonesPotential Class Reference

#include <action/LennardJones.hpp>

Classes
struct	ForceAndEnergy
struct	PrecomputedValues

Public Member Functions
KOKKOS_INLINE_FUNCTION ForceAndEnergy	computeForceAndEnergy (const real_t &distSqr, const idx_t &typeIdx) const
KOKKOS_FUNCTION void	operator() (const idx_t &typeIdx) const
	Initialize shift and capping parameters.
	CappedLennardJonesPotential (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

CappedLennardJonesPotential()

mrmd::action::impl::CappedLennardJonesPotential::CappedLennardJonesPotential	(	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

computeForceAndEnergy()

KOKKOS_INLINE_FUNCTION ForceAndEnergy mrmd::action::impl::CappedLennardJonesPotential::computeForceAndEnergy ( const real_t &  distSqr, const idx_t &  typeIdx  ) const

inline

operator()()

KOKKOS_FUNCTION void mrmd::action::impl::CappedLennardJonesPotential::operator()

(

const idx_t &

typeIdx

)

const

Initialize shift and capping parameters.

Will be called at initialization.

---

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

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