OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::NVT Class Reference

#include "integrators/NVT.hpp"

Inheritance diagram for OpenMD::NVT:
OpenMD::VelocityVerletIntegrator OpenMD::VelocityVerletIntegrator OpenMD::Integrator OpenMD::Integrator

Public Member Functions

 NVT (SimInfo *info)
 
int getMaxIterationNumber ()
 
void setMaxIterationNumber (int maxIter)
 
RealType getTauThermostat ()
 
void setTauThermostat (RealType tt)
 
RealType getTargetTemp ()
 
void setTargetTemp (RealType tt)
 
RealType getChiTolerance ()
 
void setChiTolerance (RealType tol)
 
 NVT (SimInfo *info)
 
int getMaxIterationNumber ()
 
void setMaxIterationNumber (int maxIter)
 
RealType getTauThermostat ()
 
void setTauThermostat (RealType tt)
 
RealType getTargetTemp ()
 
void setTargetTemp (RealType tt)
 
RealType getChiTolerance ()
 
void setChiTolerance (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 moveA ()
 
virtual void moveB ()
 
virtual void evolveChiA ()
 
virtual void evolveChiB ()
 
virtual void doUpdateSizes ()
 
virtual void resetIntegrator ()
 
virtual void moveA ()
 
virtual void moveB ()
 
virtual void doUpdateSizes ()
 
virtual void resetIntegrator ()
 
- Protected Member Functions inherited from OpenMD::VelocityVerletIntegrator
 VelocityVerletIntegrator (SimInfo *info)
 
virtual void doIntegrate ()
 
virtual void initialize ()
 
virtual void preStep ()
 
virtual void integrateStep ()
 
virtual void postStep ()
 
virtual void finalize ()
 
- Protected Member Functions inherited from OpenMD::Integrator
 Integrator (SimInfo *info)
 
void saveConservedQuantity ()
 

Private Member Functions

virtual RealType calcConservedQuantity ()
 
virtual RealType calcConservedQuantity ()
 

Private Attributes

int maxIterNum_
 
RealType targetTemp_
 
RealType tauThermostat_
 
RealType chiTolerance_
 
std::vector< Vector3doldVel_
 
std::vector< Vector3doldJi_
 
RealType prevChi_
 
RealType oldChi_
 
RealType oldChiInt_
 

Additional Inherited Members

- 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
 

Detailed Description

Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697

Todo:
document

Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697

Todo:
document

Definition at line 62 of file myNVT.hpp.

Constructor & Destructor Documentation

◆ NVT() [1/2]

◆ NVT() [2/2]

OpenMD::NVT::NVT ( SimInfo info)

Member Function Documentation

◆ calcConservedQuantity() [1/2]

virtual RealType OpenMD::NVT::calcConservedQuantity ( )
privatevirtual

◆ calcConservedQuantity() [2/2]

◆ doUpdateSizes() [1/2]

virtual void OpenMD::NVT::doUpdateSizes ( )
protectedvirtual

Reimplemented from OpenMD::Integrator.

◆ doUpdateSizes() [2/2]

void OpenMD::NVT::doUpdateSizes ( )
protectedvirtual

Reimplemented from OpenMD::Integrator.

Definition at line 84 of file myNVT.cpp.

References evolveChiA(), OpenMD::SimInfo::getNIntegrableObjects(), OpenMD::Integrator::info_, NVT(), oldJi_, and oldVel_.

Referenced by setChiTolerance().

◆ evolveChiA()

virtual void OpenMD::NVT::evolveChiA ( )
protectedvirtual

◆ evolveChiB()

◆ getChiTolerance() [1/2]

RealType OpenMD::NVT::getChiTolerance ( )
inline

Definition at line 90 of file myNVT.hpp.

References chiTolerance_.

◆ getChiTolerance() [2/2]

RealType OpenMD::NVT::getChiTolerance ( )
inline

Definition at line 90 of file NVT.hpp.

References chiTolerance_.

◆ getMaxIterationNumber() [1/2]

int OpenMD::NVT::getMaxIterationNumber ( )
inline

Definition at line 66 of file NVT.hpp.

References maxIterNum_.

◆ getMaxIterationNumber() [2/2]

int OpenMD::NVT::getMaxIterationNumber ( )
inline

Definition at line 66 of file myNVT.hpp.

References maxIterNum_.

◆ getTargetTemp() [1/2]

RealType OpenMD::NVT::getTargetTemp ( )
inline

Definition at line 82 of file NVT.hpp.

References targetTemp_.

◆ getTargetTemp() [2/2]

RealType OpenMD::NVT::getTargetTemp ( )
inline

Definition at line 82 of file myNVT.hpp.

References targetTemp_.

◆ getTauThermostat() [1/2]

RealType OpenMD::NVT::getTauThermostat ( )
inline

Definition at line 74 of file NVT.hpp.

References tauThermostat_.

◆ getTauThermostat() [2/2]

RealType OpenMD::NVT::getTauThermostat ( )
inline

Definition at line 74 of file myNVT.hpp.

References tauThermostat_.

◆ moveA() [1/2]

virtual void OpenMD::NVT::moveA ( )
protectedvirtual

◆ moveA() [2/2]

◆ moveB() [1/2]

virtual void OpenMD::NVT::moveB ( )
protectedvirtual

◆ moveB() [2/2]

◆ resetIntegrator() [1/2]

virtual void OpenMD::NVT::resetIntegrator ( )
protectedvirtual

Reimplemented from OpenMD::VelocityVerletIntegrator.

◆ resetIntegrator() [2/2]

void OpenMD::NVT::resetIntegrator ( )
protectedvirtual

Reimplemented from OpenMD::VelocityVerletIntegrator.

Definition at line 297 of file myNVT.cpp.

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

Referenced by setChiTolerance().

◆ setChiTolerance() [1/2]

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

◆ setChiTolerance() [2/2]

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

◆ setMaxIterationNumber() [1/2]

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

Definition at line 70 of file NVT.hpp.

References maxIterNum_.

◆ setMaxIterationNumber() [2/2]

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

Definition at line 70 of file myNVT.hpp.

References maxIterNum_.

◆ setTargetTemp() [1/2]

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

Definition at line 86 of file myNVT.hpp.

References targetTemp_.

◆ setTargetTemp() [2/2]

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

Definition at line 86 of file NVT.hpp.

References targetTemp_.

◆ setTauThermostat() [1/2]

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

Definition at line 78 of file myNVT.hpp.

References tauThermostat_.

◆ setTauThermostat() [2/2]

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

Definition at line 78 of file NVT.hpp.

References tauThermostat_.

Member Data Documentation

◆ chiTolerance_

RealType OpenMD::NVT::chiTolerance_
private

Definition at line 118 of file myNVT.hpp.

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

◆ maxIterNum_

int OpenMD::NVT::maxIterNum_
private

Definition at line 115 of file myNVT.hpp.

Referenced by getMaxIterationNumber(), moveB(), setChiTolerance(), and setMaxIterationNumber().

◆ oldChi_

RealType OpenMD::NVT::oldChi_
private

Definition at line 124 of file myNVT.hpp.

Referenced by evolveChiB().

◆ oldChiInt_

RealType OpenMD::NVT::oldChiInt_
private

Definition at line 125 of file myNVT.hpp.

Referenced by evolveChiB().

◆ oldJi_

std::vector< Vector3d > OpenMD::NVT::oldJi_
private

Definition at line 121 of file myNVT.hpp.

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

◆ oldVel_

std::vector< Vector3d > OpenMD::NVT::oldVel_
private

Definition at line 120 of file myNVT.hpp.

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

◆ prevChi_

RealType OpenMD::NVT::prevChi_
private

Definition at line 123 of file myNVT.hpp.

Referenced by evolveChiB(), and moveB().

◆ targetTemp_

RealType OpenMD::NVT::targetTemp_
private

◆ tauThermostat_

RealType OpenMD::NVT::tauThermostat_
private

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