Inheritance diagram for OpenMD::NPT:

Public Member Functions
	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 Member Functions
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 ()

Protected Attributes
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}

Detailed Description

Definition at line 58 of file NPT.hpp.

Constructor & Destructor Documentation

◆ NPT()

OpenMD::NPT::NPT ( SimInfo * info )

Definition at line 68 of file NPT.cpp.

Member Function Documentation

◆ doUpdateSizes()

void OpenMD::NPT::doUpdateSizes ( )

protectedvirtual

Reimplemented from OpenMD::Integrator.

Definition at line 130 of file NPT.cpp.

◆ getChiTolerance()

RealType OpenMD::NPT::getChiTolerance ( )

inline

Definition at line 80 of file NPT.hpp.

◆ getEtaTolerance()

RealType OpenMD::NPT::getEtaTolerance ( )

inline

Definition at line 84 of file NPT.hpp.

◆ getMaxIterationNumber()

int OpenMD::NPT::getMaxIterationNumber ( )

inline

Definition at line 62 of file NPT.hpp.

◆ getTargetPressure()

RealType OpenMD::NPT::getTargetPressure ( )

inline

Definition at line 76 of file NPT.hpp.

◆ getTargetTemp()

RealType OpenMD::NPT::getTargetTemp ( )

inline

Definition at line 72 of file NPT.hpp.

◆ getTauBarostat()

RealType OpenMD::NPT::getTauBarostat ( )

inline

Definition at line 69 of file NPT.hpp.

◆ getTauThermostat()

RealType OpenMD::NPT::getTauThermostat ( )

inline

Definition at line 65 of file NPT.hpp.

◆ resetEta()

void OpenMD::NPT::resetEta ( )

protectedvirtual

Definition at line 349 of file NPT.cpp.

◆ resetIntegrator()

void OpenMD::NPT::resetIntegrator ( )

protectedvirtual

Reimplemented from OpenMD::Integrator.

Definition at line 344 of file NPT.cpp.

◆ setChiTolerance()

void OpenMD::NPT::setChiTolerance ( RealType tol )

inline

Definition at line 82 of file NPT.hpp.

◆ setEtaTolerance()

void OpenMD::NPT::setEtaTolerance ( RealType tol )

inline

Definition at line 86 of file NPT.hpp.

◆ setMaxIterationNumber()

void OpenMD::NPT::setMaxIterationNumber ( int maxIter )

inline

Definition at line 64 of file NPT.hpp.

◆ setTargetPressure()

void OpenMD::NPT::setTargetPressure ( RealType tp )

inline

Definition at line 78 of file NPT.hpp.

◆ setTargetTemp()

void OpenMD::NPT::setTargetTemp ( RealType tt )

inline

Definition at line 74 of file NPT.hpp.

◆ setTauBarostat()

void OpenMD::NPT::setTauBarostat ( RealType tb )

inline

Definition at line 70 of file NPT.hpp.

◆ setTauThermostat()

void OpenMD::NPT::setTauThermostat ( RealType tt )

inline

Definition at line 67 of file NPT.hpp.

◆ step()

virtual void OpenMD::NPT::step ( )

inlineprotectedvirtual

Computes an integration step from t to t+dt.

This function must be implemented by any subclasses, and computes a single integration step from the current time (t) to (t+dt).

Reimplemented from OpenMD::VelocityVerletIntegrator.

Definition at line 89 of file NPT.hpp.

References OpenMD::VelocityVerletIntegrator::step().

Member Data Documentation

◆ etaTolerance

RealType OpenMD::NPT::etaTolerance

protected

Definition at line 122 of file NPT.hpp.

◆ fkBT

RealType OpenMD::NPT::fkBT

protected

Definition at line 101 of file NPT.hpp.

◆ instaPress

RealType OpenMD::NPT::instaPress

protected

Definition at line 107 of file NPT.hpp.

◆ instaTemp

RealType OpenMD::NPT::instaTemp

protected

Definition at line 106 of file NPT.hpp.

◆ instaVol

RealType OpenMD::NPT::instaVol

protected

Definition at line 108 of file NPT.hpp.

◆ maxIterNum_

int OpenMD::NPT::maxIterNum_

protected

Definition at line 155 of file NPT.hpp.

◆ NkBT

RealType OpenMD::NPT::NkBT

protected

Definition at line 100 of file NPT.hpp.

◆ oldJi

std::vector<Vector3d> OpenMD::NPT::oldJi

protected

Definition at line 120 of file NPT.hpp.

◆ oldPos

std::vector<Vector3d> OpenMD::NPT::oldPos

protected

Definition at line 118 of file NPT.hpp.

◆ oldVel

std::vector<Vector3d> OpenMD::NPT::oldVel

protected

Definition at line 119 of file NPT.hpp.

◆ press

Mat3x3d OpenMD::NPT::press

protected

Definition at line 125 of file NPT.hpp.

◆ targetPressure

RealType OpenMD::NPT::targetPressure

protected

Definition at line 114 of file NPT.hpp.

◆ targetTemp

RealType OpenMD::NPT::targetTemp

protected

Definition at line 113 of file NPT.hpp.

◆ tauBarostat

RealType OpenMD::NPT::tauBarostat

protected

Definition at line 116 of file NPT.hpp.

◆ tauThermostat

RealType OpenMD::NPT::tauThermostat

protected

Definition at line 115 of file NPT.hpp.

◆ tb2

RealType OpenMD::NPT::tb2

protected

Definition at line 104 of file NPT.hpp.

◆ thermostat

pair<RealType, RealType> OpenMD::NPT::thermostat

protected

Definition at line 124 of file NPT.hpp.

◆ tt2

RealType OpenMD::NPT::tt2

protected

Definition at line 103 of file NPT.hpp.

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

integrators/NPT.hpp
integrators/NPT.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ NPT()

Member Function Documentation

◆ doUpdateSizes()

◆ getChiTolerance()

◆ getEtaTolerance()

◆ getMaxIterationNumber()

◆ getTargetPressure()

◆ getTargetTemp()

◆ getTauBarostat()

◆ getTauThermostat()

◆ resetEta()

◆ resetIntegrator()

◆ setChiTolerance()

◆ setEtaTolerance()

◆ setMaxIterationNumber()

◆ setTargetPressure()

◆ setTargetTemp()

◆ setTauBarostat()

◆ setTauThermostat()

◆ step()

Member Data Documentation

◆ etaTolerance

◆ fkBT

◆ instaPress

◆ instaTemp

◆ instaVol

◆ maxIterNum_

◆ NkBT

◆ oldJi

◆ oldPos

◆ oldVel

◆ press

◆ targetPressure

◆ targetTemp

◆ tauBarostat

◆ tauThermostat

◆ tb2

◆ thermostat

◆ tt2