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

abstract class for propagating fluctuating charge variables More...

#include <FluctuatingChargePropagator.hpp>

Inheritance diagram for OpenMD::FluctuatingChargePropagator:
OpenMD::FluctuatingChargeLangevin OpenMD::FluctuatingChargeNVE OpenMD::FluctuatingChargeNVT

Public Member Functions

 FluctuatingChargePropagator (SimInfo *info)
 
virtual ~FluctuatingChargePropagator ()
 
virtual void initialize ()
 
virtual void updateSizes ()=0
 
virtual void moveA ()=0
 
virtual void applyConstraints ()
 
virtual void moveB ()=0
 
virtual void setForceManager (ForceManager *forceMan)
 

Protected Attributes

FluctuatingChargeParametersfqParams_
 
FluctuatingChargeConstraintsfqConstraints_
 
SimInfoinfo_
 
ForceManagerforceMan_
 
bool hasFlucQ_
 
bool initialized_
 

Detailed Description

abstract class for propagating fluctuating charge variables

Definition at line 57 of file FluctuatingChargePropagator.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargePropagator()

OpenMD::FluctuatingChargePropagator::FluctuatingChargePropagator ( SimInfo info)

◆ ~FluctuatingChargePropagator()

OpenMD::FluctuatingChargePropagator::~FluctuatingChargePropagator ( )
virtual

Definition at line 65 of file FluctuatingChargePropagator.cpp.

Member Function Documentation

◆ applyConstraints()

void OpenMD::FluctuatingChargePropagator::applyConstraints ( )
virtual

◆ initialize()

◆ moveA()

◆ moveB()

◆ setForceManager()

void OpenMD::FluctuatingChargePropagator::setForceManager ( ForceManager forceMan)
virtual

◆ updateSizes()

virtual void OpenMD::FluctuatingChargePropagator::updateSizes ( )
pure virtual

Member Data Documentation

◆ forceMan_

ForceManager* OpenMD::FluctuatingChargePropagator::forceMan_
protected

Definition at line 72 of file FluctuatingChargePropagator.hpp.

Referenced by initialize(), and setForceManager().

◆ fqConstraints_

FluctuatingChargeConstraints* OpenMD::FluctuatingChargePropagator::fqConstraints_
protected

◆ fqParams_

◆ hasFlucQ_

◆ info_

◆ initialized_

bool OpenMD::FluctuatingChargePropagator::initialized_
protected

Definition at line 74 of file FluctuatingChargePropagator.hpp.

Referenced by applyConstraints(), and initialize().


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