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

#include <FluctuatingChargeLangevin.hpp>

Inheritance diagram for OpenMD::FluctuatingChargeLangevin:
OpenMD::FluctuatingChargePropagator

Public Member Functions

 FluctuatingChargeLangevin (SimInfo *info)
 
RealType getTargetTemp ()
 
void setTargetTemp (RealType tt)
 
RealType getDragCoefficient ()
 
void setDragCoefficient (RealType drag)
 
int getMaxIterationNumber ()
 
void setMaxIterationNumber (int maxIter)
 
RealType getForceTolerance ()
 
void setForceTolerance (RealType tol)
 
- Public Member Functions inherited from OpenMD::FluctuatingChargePropagator
 FluctuatingChargePropagator (SimInfo *info)
 
virtual ~FluctuatingChargePropagator ()
 
virtual void setForceManager (ForceManager *forceMan)
 

Private Member Functions

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

Private Attributes

int maxIterNum_
 
RealType forceTolerance_
 
RealType targetTemp_
 
RealType drag_
 
RealType variance_
 
RealType dt2_
 
RealType dt_
 
Snapshotsnap
 
SeqRandNumGen randNumGen_
 

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 FluctuatingChargeLangevin.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargeLangevin()

OpenMD::FluctuatingChargeLangevin::FluctuatingChargeLangevin ( SimInfo info)

Definition at line 51 of file FluctuatingChargeLangevin.cpp.

Member Function Documentation

◆ applyConstraints()

◆ calcConservedQuantity()

RealType OpenMD::FluctuatingChargeLangevin::calcConservedQuantity ( )
privatevirtual

Definition at line 215 of file FluctuatingChargeLangevin.cpp.

Referenced by setForceTolerance().

◆ getDragCoefficient()

RealType OpenMD::FluctuatingChargeLangevin::getDragCoefficient ( )
inline

Definition at line 63 of file FluctuatingChargeLangevin.hpp.

References drag_.

◆ getForceTolerance()

RealType OpenMD::FluctuatingChargeLangevin::getForceTolerance ( )
inline

Definition at line 79 of file FluctuatingChargeLangevin.hpp.

References forceTolerance_.

◆ getMaxIterationNumber()

int OpenMD::FluctuatingChargeLangevin::getMaxIterationNumber ( )
inline

Definition at line 71 of file FluctuatingChargeLangevin.hpp.

References maxIterNum_.

◆ getTargetTemp()

RealType OpenMD::FluctuatingChargeLangevin::getTargetTemp ( )
inline

Definition at line 55 of file FluctuatingChargeLangevin.hpp.

References targetTemp_.

◆ initialize()

◆ moveA()

◆ moveB()

◆ setDragCoefficient()

void OpenMD::FluctuatingChargeLangevin::setDragCoefficient ( RealType  drag)
inline

Definition at line 67 of file FluctuatingChargeLangevin.hpp.

References drag_.

◆ setForceTolerance()

void OpenMD::FluctuatingChargeLangevin::setForceTolerance ( RealType  tol)
inline

◆ setMaxIterationNumber()

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

Definition at line 75 of file FluctuatingChargeLangevin.hpp.

References maxIterNum_.

◆ setTargetTemp()

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

Definition at line 59 of file FluctuatingChargeLangevin.hpp.

References targetTemp_.

◆ updateSizes()

void OpenMD::FluctuatingChargeLangevin::updateSizes ( )
privatevirtual

Implements OpenMD::FluctuatingChargePropagator.

Definition at line 213 of file FluctuatingChargeLangevin.cpp.

Referenced by setForceTolerance().

Member Data Documentation

◆ drag_

RealType OpenMD::FluctuatingChargeLangevin::drag_
private

◆ dt2_

RealType OpenMD::FluctuatingChargeLangevin::dt2_
private

Definition at line 101 of file FluctuatingChargeLangevin.hpp.

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

◆ dt_

RealType OpenMD::FluctuatingChargeLangevin::dt_
private

Definition at line 102 of file FluctuatingChargeLangevin.hpp.

Referenced by initialize(), and moveA().

◆ forceTolerance_

RealType OpenMD::FluctuatingChargeLangevin::forceTolerance_
private

◆ maxIterNum_

int OpenMD::FluctuatingChargeLangevin::maxIterNum_
private

◆ randNumGen_

SeqRandNumGen OpenMD::FluctuatingChargeLangevin::randNumGen_
private

Definition at line 105 of file FluctuatingChargeLangevin.hpp.

Referenced by applyConstraints().

◆ snap

Snapshot* OpenMD::FluctuatingChargeLangevin::snap
private

Definition at line 104 of file FluctuatingChargeLangevin.hpp.

◆ targetTemp_

RealType OpenMD::FluctuatingChargeLangevin::targetTemp_
private

Definition at line 98 of file FluctuatingChargeLangevin.hpp.

Referenced by getTargetTemp(), initialize(), and setTargetTemp().

◆ variance_

RealType OpenMD::FluctuatingChargeLangevin::variance_
private

Definition at line 100 of file FluctuatingChargeLangevin.hpp.

Referenced by applyConstraints(), and initialize().


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