mrmd::action Namespace Reference

Namespaces
namespace	BerendsenBarostat
namespace	BerendsenThermostat
namespace	ContributeMoleculeForceToAtoms
namespace	impl
namespace	UpdateMolecules

Classes
class	LennardJones
class	LJ_IdealGas
class	MoleculeConstraints
class	NoForce
class	SPC
class	ThermodynamicForce
class	VelocityVerlet
class	VelocityVerletLangevinThermostat

Functions
void	limitAccelerationPerComponent (data::Atoms &atoms, const real_t &maxAccelerationPerComponent)
void	limitVelocityPerComponent (data::Atoms &atoms, const real_t &maxVelocityPerComponent)
void	updateMeanCompensationEnergy (data::MultiHistogram &compensationEnergy, data::MultiHistogram &compensationEnergyCounter, data::MultiHistogram &meanCompensationEnergy, const real_t runningAverageFactor)
KOKKOS_INLINE_FUNCTION void	updateKick (real_t &vel_x, real_t &vel_y, real_t &vel_z, const real_t &force_x, const real_t &force_y, const real_t &force_z, const real_t &dt, const real_t &mass)
KOKKOS_INLINE_FUNCTION void	updateDrift (real_t &pos_x, real_t &pos_y, real_t &pos_z, const real_t &vel_x, const real_t &vel_y, const real_t &vel_z, const real_t &dt)
KOKKOS_INLINE_FUNCTION void	updateOrnsteinUhlenbeck (real_t &vel_x, real_t &vel_y, real_t &vel_z, const real_t &dt, const real_t &mass, const real_t &zeta, const real_t &temperature, const real_t &rand_x, const real_t &rand_y, const real_t &rand_z)

Function Documentation

limitAccelerationPerComponent()

void mrmd::action::limitAccelerationPerComponent	(	data::Atoms &	atoms,
		const real_t &	maxAccelerationPerComponent
	)

limitVelocityPerComponent()

void mrmd::action::limitVelocityPerComponent	(	data::Atoms &	atoms,
		const real_t &	maxVelocityPerComponent
	)

updateDrift()

KOKKOS_INLINE_FUNCTION void mrmd::action::updateDrift	(	real_t &	pos_x,
		real_t &	pos_y,
		real_t &	pos_z,
		const real_t &	vel_x,
		const real_t &	vel_y,
		const real_t &	vel_z,
		const real_t &	dt
	)

updateKick()

KOKKOS_INLINE_FUNCTION void mrmd::action::updateKick	(	real_t &	vel_x,
		real_t &	vel_y,
		real_t &	vel_z,
		const real_t &	force_x,
		const real_t &	force_y,
		const real_t &	force_z,
		const real_t &	dt,
		const real_t &	mass
	)

updateMeanCompensationEnergy()

void mrmd::action::updateMeanCompensationEnergy	(	data::MultiHistogram &	compensationEnergy,
		data::MultiHistogram &	compensationEnergyCounter,
		data::MultiHistogram &	meanCompensationEnergy,
		const real_t	runningAverageFactor
	)

updateOrnsteinUhlenbeck()

KOKKOS_INLINE_FUNCTION void mrmd::action::updateOrnsteinUhlenbeck	(	real_t &	vel_x,
		real_t &	vel_y,
		real_t &	vel_z,
		const real_t &	dt,
		const real_t &	mass,
		const real_t &	zeta,
		const real_t &	temperature,
		const real_t &	rand_x,
		const real_t &	rand_y,
		const real_t &	rand_z
	)