Inheritance diagram for OpenMD::LangevinDynamics:

Public Member Functions
	LangevinDynamics (SimInfo *info)

Public Member Functions inherited from OpenMD::Integrator
virtual	~Integrator ()
	Default Destructor.

void	integrate ()

void	updateSizes ()

void	setVelocitizer (std::unique_ptr< Velocitizer > velocitizer)

void	setFluctuatingChargePropagator (FluctuatingChargePropagator *prop)

void	setRotationAlgorithm (RotationAlgorithm *algo)

void	setRNEMD (std::unique_ptr< RNEMD::RNEMD > rnemd)

Additional Inherited Members
Protected Member Functions inherited from OpenMD::VelocityVerletIntegrator
	VelocityVerletIntegrator (SimInfo *info)

virtual void	step ()
	Computes an integration step from t to t+dt.

Protected Member Functions inherited from OpenMD::Integrator
	Integrator (SimInfo *info)

virtual void	initialize ()

virtual void	preStep ()

virtual void	calcForce ()

virtual void	postStep ()

virtual void	finalize ()

virtual void	resetIntegrator ()

virtual void	doUpdateSizes ()

void	saveConservedQuantity ()

Protected Attributes inherited from OpenMD::Integrator
RealType	dt

RealType	dt2

RealType	runTime

RealType	sampleTime

RealType	statusTime

RealType	thermalTime

RealType	resetTime

RealType	RNEMD_exchangeTime

RealType	currSample

RealType	currStatus

RealType	currThermal

RealType	currReset

RealType	currRNEMD

SimInfo *	info_ {nullptr}

Globals *	simParams {nullptr}

ForceManager *	forceMan_ {nullptr}

RotationAlgorithm *	rotAlgo_ {nullptr}

FluctuatingChargePropagator *	flucQ_ {nullptr}

Rattle *	rattle_ {nullptr}

std::unique_ptr< Velocitizer >	velocitizer_ {nullptr}

std::unique_ptr< RNEMD::RNEMD >	rnemd_ {nullptr}

bool	needPotential {false}

bool	needVirial {false}

bool	needReset {false}

bool	needVelocityScaling {false}

bool	useRNEMD {false}

RealType	targetScalingTemp

Stats *	stats {nullptr}

DumpWriter *	dumpWriter {nullptr}

StatWriter *	statWriter {nullptr}

Thermo	thermo

Snapshot *	snap {nullptr}

ProgressBarPtr	progressBar {nullptr}

Detailed Description

Definition at line 55 of file LangevinDynamics.hpp.

Constructor & Destructor Documentation

OpenMD::LangevinDynamics::LangevinDynamics ( SimInfo * info )

Definition at line 59 of file LangevinDynamics.cpp.

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