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

#include <FluctuatingChargeNVT.hpp>

Inheritance diagram for OpenMD::FluctuatingChargeNVT:
OpenMD::FluctuatingChargePropagator

Public Member Functions

 FluctuatingChargeNVT (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::FluctuatingChargePropagator
 FluctuatingChargePropagator (SimInfo *info)
 
virtual ~FluctuatingChargePropagator ()
 
virtual void applyConstraints ()
 
virtual void setForceManager (ForceManager *forceMan)
 

Private Member Functions

virtual void initialize ()
 
virtual void moveA ()
 
virtual void moveB ()
 
virtual RealType calcConservedQuantity ()
 
virtual void updateSizes ()
 
virtual void resetPropagator ()
 

Private Attributes

std::vector< RealType > oldVel_
 
int maxIterNum_
 
RealType targetTemp_
 
RealType tauThermostat_
 
RealType chiTolerance_
 
RealType dt2_
 
RealType dt_
 
Snapshotsnap
 
Thermo thermo
 

Additional Inherited Members

- Protected Attributes inherited from OpenMD::FluctuatingChargePropagator
FluctuatingChargeParametersfqParams_
 
FluctuatingChargeConstraintsfqConstraints_
 
SimInfoinfo_
 
ForceManagerforceMan_
 
bool hasFlucQ_
 
bool initialized_
 

Detailed Description

Definition at line 51 of file FluctuatingChargeNVT.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargeNVT()

OpenMD::FluctuatingChargeNVT::FluctuatingChargeNVT ( SimInfo info)

Definition at line 51 of file FluctuatingChargeNVT.cpp.

Member Function Documentation

◆ calcConservedQuantity()

◆ getChiTolerance()

RealType OpenMD::FluctuatingChargeNVT::getChiTolerance ( )
inline

Definition at line 79 of file FluctuatingChargeNVT.hpp.

References chiTolerance_.

◆ getMaxIterationNumber()

int OpenMD::FluctuatingChargeNVT::getMaxIterationNumber ( )
inline

Definition at line 55 of file FluctuatingChargeNVT.hpp.

References maxIterNum_.

◆ getTargetTemp()

RealType OpenMD::FluctuatingChargeNVT::getTargetTemp ( )
inline

Definition at line 71 of file FluctuatingChargeNVT.hpp.

References targetTemp_.

◆ getTauThermostat()

RealType OpenMD::FluctuatingChargeNVT::getTauThermostat ( )
inline

Definition at line 63 of file FluctuatingChargeNVT.hpp.

References tauThermostat_.

◆ initialize()

◆ moveA()

◆ moveB()

◆ resetPropagator()

void OpenMD::FluctuatingChargeNVT::resetPropagator ( )
privatevirtual

◆ setChiTolerance()

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

◆ setMaxIterationNumber()

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

Definition at line 59 of file FluctuatingChargeNVT.hpp.

References maxIterNum_.

◆ setTargetTemp()

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

Definition at line 75 of file FluctuatingChargeNVT.hpp.

References targetTemp_.

◆ setTauThermostat()

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

Definition at line 67 of file FluctuatingChargeNVT.hpp.

References tauThermostat_.

◆ updateSizes()

void OpenMD::FluctuatingChargeNVT::updateSizes ( )
privatevirtual

Member Data Documentation

◆ chiTolerance_

RealType OpenMD::FluctuatingChargeNVT::chiTolerance_
private

Definition at line 99 of file FluctuatingChargeNVT.hpp.

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

◆ dt2_

RealType OpenMD::FluctuatingChargeNVT::dt2_
private

Definition at line 100 of file FluctuatingChargeNVT.hpp.

Referenced by initialize(), moveA(), and moveB().

◆ dt_

RealType OpenMD::FluctuatingChargeNVT::dt_
private

Definition at line 101 of file FluctuatingChargeNVT.hpp.

Referenced by initialize(), and moveA().

◆ maxIterNum_

int OpenMD::FluctuatingChargeNVT::maxIterNum_
private

Definition at line 96 of file FluctuatingChargeNVT.hpp.

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

◆ oldVel_

std::vector<RealType> OpenMD::FluctuatingChargeNVT::oldVel_
private

Definition at line 95 of file FluctuatingChargeNVT.hpp.

Referenced by moveB(), and updateSizes().

◆ snap

Snapshot* OpenMD::FluctuatingChargeNVT::snap
private

◆ targetTemp_

RealType OpenMD::FluctuatingChargeNVT::targetTemp_
private

◆ tauThermostat_

RealType OpenMD::FluctuatingChargeNVT::tauThermostat_
private

◆ thermo

Thermo OpenMD::FluctuatingChargeNVT::thermo
private

Definition at line 104 of file FluctuatingChargeNVT.hpp.

Referenced by moveA(), and moveB().


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