mrmd::action::LJ_IdealGas Class Reference

#include <action/LJ_IdealGas.hpp>

Public Member Functions
void	setCompensationEnergySamplingInterval (const idx_t &interval)
void	setCompensationEnergyUpdateInterval (const idx_t &interval)
const auto &	getMeanCompensationEnergy () const
KOKKOS_FUNCTION void	operator() (const idx_t &alpha, real_t &sumEnergy) const
	Loop over molecules.
real_t	run (data::Molecules &molecules, HalfVerletList &verletList, data::Atoms &atoms)
	LJ_IdealGas (const real_t &cappingDistance, const real_t &rc, const real_t &sigma, const real_t &epsilon, const bool doShift)
	LJ_IdealGas (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 doShift)

Constructor & Destructor Documentation

LJ_IdealGas() [1/2]

mrmd::action::LJ_IdealGas::LJ_IdealGas	(	const real_t &	cappingDistance,
		const real_t &	rc,
		const real_t &	sigma,
		const real_t &	epsilon,
		const bool	doShift
	)

LJ_IdealGas() [2/2]

mrmd::action::LJ_IdealGas::LJ_IdealGas	(	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	doShift
	)

Member Function Documentation

getMeanCompensationEnergy()

const auto & mrmd::action::LJ_IdealGas::getMeanCompensationEnergy ( ) const

inline

operator()()

KOKKOS_FUNCTION void mrmd::action::LJ_IdealGas::operator()	(	const idx_t &	alpha,
		real_t &	sumEnergy
	)		const

Loop over molecules.

Parameters

alpha	first molecule index
sumEnergy	accumulation variable

weighting for molecule alpha

inclusive start index of atoms belonging to alpha

exclusive end index of atoms belonging to alpha

second molecule index

weighting for molecule beta

combined weighting of molecules alpha and beta

inclusive start index of atoms belonging to beta

exclusive end index of atoms belonging to beta

loop over atoms

run()

real_t mrmd::action::LJ_IdealGas::run	(	data::Molecules &	molecules,
		HalfVerletList &	verletList,
		data::Atoms &	atoms
	)

setCompensationEnergySamplingInterval()

void mrmd::action::LJ_IdealGas::setCompensationEnergySamplingInterval ( const idx_t &  interval )

inline

setCompensationEnergyUpdateInterval()

void mrmd::action::LJ_IdealGas::setCompensationEnergyUpdateInterval ( const idx_t &  interval )

inline

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

• mrmd/action/LJ_IdealGas.hpp
• mrmd/action/LJ_IdealGas.cpp