Constant normal pressure and lateral surface area integrator No thermostat! More...

#include <NPA.hpp>

Inheritance diagram for OpenMD::NPA:

Public Member Functions
	NPA (SimInfo *info)

Public Member Functions inherited from OpenMD::NPT
	NPT (SimInfo *info)

int	getMaxIterationNumber ()

void	setMaxIterationNumber (int maxIter)

RealType	getTauThermostat ()

void	setTauThermostat (RealType tt)

RealType	getTauBarostat ()

void	setTauBarostat (RealType tb)

RealType	getTargetTemp ()

void	setTargetTemp (RealType tt)

RealType	getTargetPressure ()

void	setTargetPressure (RealType tp)

RealType	getChiTolerance ()

void	setChiTolerance (RealType tol)

RealType	getEtaTolerance ()

void	setEtaTolerance (RealType tol)

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)

Protected Attributes
Mat3x3d	eta

Protected Attributes inherited from OpenMD::NPT
RealType	NkBT

RealType	fkBT

RealType	tt2

RealType	tb2

RealType	instaTemp

RealType	instaPress

RealType	instaVol

RealType	targetTemp

RealType	targetPressure

RealType	tauThermostat

RealType	tauBarostat

std::vector< Vector3d >	oldPos

std::vector< Vector3d >	oldVel

std::vector< Vector3d >	oldJi

RealType	etaTolerance

pair< RealType, RealType >	thermostat

Mat3x3d	press

int	maxIterNum_

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}

Additional Inherited Members
Protected Member Functions inherited from OpenMD::NPT
virtual void	step ()
	Computes an integration step from t to t+dt.

virtual void	doUpdateSizes ()

virtual void	resetIntegrator ()

virtual void	resetEta ()

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

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 ()

void	saveConservedQuantity ()

Detailed Description

Constant normal pressure and lateral surface area integrator No thermostat!

Definition at line 65 of file NPA.hpp.

Constructor & Destructor Documentation

OpenMD::NPA::NPA ( SimInfo * info )

inline

Definition at line 67 of file NPA.hpp.

Mat3x3d OpenMD::NPA::eta

protected

Definition at line 70 of file NPA.hpp.

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