Constant normal pressure and lateral surface area integrator. More...

#include <NPAT.hpp>

Inheritance diagram for OpenMD::NPAT:

Public Member Functions
	NPAT (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}
const RealType	dtEps = 1.0e-4

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.

Definition at line 67 of file NPAT.hpp.

Constructor & Destructor Documentation

OpenMD::NPAT::NPAT ( SimInfo * info )

Definition at line 59 of file NPAT.cpp.

Mat3x3d OpenMD::NPAT::eta

protected

Definition at line 72 of file NPAT.hpp.

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