OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::NPT Class Referenceabstract

#include <NPT.hpp>

Inheritance diagram for OpenMD::NPT:
OpenMD::VelocityVerletIntegrator OpenMD::Integrator OpenMD::NgammaT OpenMD::NPA OpenMD::NPAT OpenMD::NPrT OpenMD::NPTf OpenMD::NPTi OpenMD::NPTsz OpenMD::NPTxyz

Public Member Functions

 NPT (SimInfo *info)
 
virtual ~NPT ()
 
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::VelocityVerletIntegrator
virtual ~VelocityVerletIntegrator ()
 
- Public Member Functions inherited from OpenMD::Integrator
virtual ~Integrator ()
 
void integrate ()
 
void updateSizes ()
 
void setForceManager (ForceManager *forceMan)
 
void setVelocitizer (Velocitizer *velocitizer)
 
void setFluctuatingChargePropagator (FluctuatingChargePropagator *prop)
 
void setRotationAlgorithm (RotationAlgorithm *algo)
 
void setRNEMD (RNEMD *rnemd)
 

Protected Member Functions

virtual void integrateStep ()
 
virtual void doUpdateSizes ()
 
virtual void resetIntegrator ()
 
virtual void resetEta ()
 
- Protected Member Functions inherited from OpenMD::VelocityVerletIntegrator
 VelocityVerletIntegrator (SimInfo *info)
 
virtual void doIntegrate ()
 
virtual void initialize ()
 
virtual void preStep ()
 
virtual void postStep ()
 
virtual void finalize ()
 
- Protected Member Functions inherited from OpenMD::Integrator
 Integrator (SimInfo *info)
 
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< Vector3doldPos
 
std::vector< Vector3doldVel
 
std::vector< Vector3doldJi
 
RealType etaTolerance
 
pair< RealType, RealType > thermostat
 
Mat3x3d press
 
int maxIterNum_
 
- Protected Attributes inherited from OpenMD::VelocityVerletIntegrator
RealType dt2
 
RealType currSample
 
RealType currStatus
 
RealType currThermal
 
RealType currReset
 
RealType currRNEMD
 
- Protected Attributes inherited from OpenMD::Integrator
SimInfoinfo_
 
GlobalssimParams
 
ForceManagerforceMan_
 
RotationAlgorithmrotAlgo_
 
FluctuatingChargePropagatorflucQ_
 
Rattlerattle_
 
Velocitizervelocitizer_
 
RNEMDrnemd_
 
bool needPotential
 
bool needStress
 
bool needReset
 
bool needVelocityScaling
 
RealType targetScalingTemp
 
bool useRNEMD
 
Statsstats
 
DumpWriterdumpWriter
 
StatWriterstatWriter
 
Thermo thermo
 
RealType runTime
 
RealType sampleTime
 
RealType statusTime
 
RealType thermalTime
 
RealType resetTime
 
RealType RNEMD_exchangeTime
 
RealType dt
 
Snapshotsnap
 

Private Member Functions

virtual void moveA ()
 
virtual void moveB ()
 
virtual void getVelScaleA (Vector3d &sc, const Vector3d &vel)=0
 
virtual void getVelScaleB (Vector3d &sc, int index)=0
 
virtual void getPosScale (const Vector3d &pos, const Vector3d &COM, int index, Vector3d &sc)=0
 
virtual void calcVelScale ()=0
 
virtual bool etaConverged ()=0
 
virtual void evolveEtaA ()=0
 
virtual void evolveEtaB ()=0
 
virtual void scaleSimBox ()=0
 
virtual RealType calcConservedQuantity ()=0
 
virtual void loadEta ()=0
 
virtual void saveEta ()=0
 

Private Attributes

RealType chiTolerance
 

Detailed Description

Definition at line 56 of file NPT.hpp.

Constructor & Destructor Documentation

◆ NPT()

◆ ~NPT()

OpenMD::NPT::~NPT ( )
virtual

Definition at line 124 of file NPT.cpp.

Member Function Documentation

◆ calcConservedQuantity()

virtual RealType OpenMD::NPT::calcConservedQuantity ( )
privatepure virtual

◆ calcVelScale()

virtual void OpenMD::NPT::calcVelScale ( )
privatepure virtual

◆ doUpdateSizes()

void OpenMD::NPT::doUpdateSizes ( )
protectedvirtual

Reimplemented from OpenMD::Integrator.

Definition at line 127 of file NPT.cpp.

References OpenMD::SimInfo::getNIntegrableObjects(), OpenMD::Integrator::info_, oldJi, oldPos, and oldVel.

Referenced by integrateStep().

◆ etaConverged()

virtual bool OpenMD::NPT::etaConverged ( )
privatepure virtual

◆ evolveEtaA()

virtual void OpenMD::NPT::evolveEtaA ( )
privatepure virtual

◆ evolveEtaB()

virtual void OpenMD::NPT::evolveEtaB ( )
privatepure virtual

◆ getChiTolerance()

RealType OpenMD::NPT::getChiTolerance ( )
inline

Definition at line 101 of file NPT.hpp.

References chiTolerance.

◆ getEtaTolerance()

RealType OpenMD::NPT::getEtaTolerance ( )
inline

Definition at line 109 of file NPT.hpp.

References etaTolerance.

◆ getMaxIterationNumber()

int OpenMD::NPT::getMaxIterationNumber ( )
inline

Definition at line 63 of file NPT.hpp.

References maxIterNum_.

◆ getPosScale()

virtual void OpenMD::NPT::getPosScale ( const Vector3d pos,
const Vector3d COM,
int  index,
Vector3d sc 
)
privatepure virtual

◆ getTargetPressure()

RealType OpenMD::NPT::getTargetPressure ( )
inline

Definition at line 93 of file NPT.hpp.

References targetTemp.

◆ getTargetTemp()

RealType OpenMD::NPT::getTargetTemp ( )
inline

Definition at line 85 of file NPT.hpp.

References targetTemp.

◆ getTauBarostat()

RealType OpenMD::NPT::getTauBarostat ( )
inline

Definition at line 78 of file NPT.hpp.

References tauBarostat.

◆ getTauThermostat()

RealType OpenMD::NPT::getTauThermostat ( )
inline

Definition at line 70 of file NPT.hpp.

References tauThermostat.

◆ getVelScaleA()

virtual void OpenMD::NPT::getVelScaleA ( Vector3d sc,
const Vector3d vel 
)
privatepure virtual

◆ getVelScaleB()

virtual void OpenMD::NPT::getVelScaleB ( Vector3d sc,
int  index 
)
privatepure virtual

◆ integrateStep()

virtual void OpenMD::NPT::integrateStep ( )
inlineprotectedvirtual

◆ loadEta()

virtual void OpenMD::NPT::loadEta ( )
privatepure virtual

◆ moveA()

◆ moveB()

◆ resetEta()

void OpenMD::NPT::resetEta ( )
protectedvirtual

Definition at line 364 of file NPT.cpp.

References OpenMD::Snapshot::setBarostat(), and OpenMD::Integrator::snap.

Referenced by integrateStep(), and resetIntegrator().

◆ resetIntegrator()

void OpenMD::NPT::resetIntegrator ( )
protectedvirtual

Reimplemented from OpenMD::VelocityVerletIntegrator.

Definition at line 359 of file NPT.cpp.

References resetEta(), OpenMD::Snapshot::setThermostat(), and OpenMD::Integrator::snap.

Referenced by integrateStep().

◆ saveEta()

virtual void OpenMD::NPT::saveEta ( )
privatepure virtual

◆ scaleSimBox()

virtual void OpenMD::NPT::scaleSimBox ( )
privatepure virtual

◆ setChiTolerance()

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

Definition at line 105 of file NPT.hpp.

References chiTolerance.

◆ setEtaTolerance()

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

Definition at line 113 of file NPT.hpp.

References etaTolerance.

◆ setMaxIterationNumber()

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

Definition at line 67 of file NPT.hpp.

References maxIterNum_.

◆ setTargetPressure()

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

Definition at line 97 of file NPT.hpp.

References targetPressure.

◆ setTargetTemp()

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

Definition at line 89 of file NPT.hpp.

References targetTemp.

◆ setTauBarostat()

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

Definition at line 81 of file NPT.hpp.

References tauBarostat.

◆ setTauThermostat()

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

Definition at line 74 of file NPT.hpp.

References tauThermostat.

Member Data Documentation

◆ chiTolerance

RealType OpenMD::NPT::chiTolerance
private

Definition at line 184 of file NPT.hpp.

Referenced by getChiTolerance(), moveB(), and setChiTolerance().

◆ etaTolerance

◆ fkBT

◆ instaPress

RealType OpenMD::NPT::instaPress
protected

◆ instaTemp

RealType OpenMD::NPT::instaTemp
protected

Definition at line 136 of file NPT.hpp.

Referenced by OpenMD::NPA::moveA(), moveA(), OpenMD::NPA::moveB(), and moveB().

◆ instaVol

◆ maxIterNum_

int OpenMD::NPT::maxIterNum_
protected

◆ NkBT

◆ oldJi

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

Definition at line 151 of file NPT.hpp.

Referenced by doUpdateSizes(), OpenMD::NPA::moveB(), and moveB().

◆ oldPos

◆ oldVel

◆ press

◆ targetPressure

◆ targetTemp

◆ tauBarostat

RealType OpenMD::NPT::tauBarostat
protected

Definition at line 147 of file NPT.hpp.

Referenced by getTauBarostat(), NPT(), and setTauBarostat().

◆ tauThermostat

RealType OpenMD::NPT::tauThermostat
protected

Definition at line 146 of file NPT.hpp.

Referenced by getTauThermostat(), NPT(), and setTauThermostat().

◆ tb2

◆ thermostat

◆ tt2


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