OpenMD 3.2
Molecular Dynamics in the Open
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OpenMD::FluctuatingChargePropagator Class Referenceabstract

abstract class for propagating fluctuating charge variables More...

#include <FluctuatingChargePropagator.hpp>

Inheritance diagram for OpenMD::FluctuatingChargePropagator:

Public Member Functions

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

Protected Attributes

FluctuatingChargeParameters * fqParams_
FluctuatingChargeConstraints * fqConstraints_
SimInfo * info_ {nullptr}
ForceManager * forceMan_
bool hasFlucQ_
bool initialized_

Detailed Description

abstract class for propagating fluctuating charge variables

Definition at line 62 of file FluctuatingChargePropagator.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargePropagator()

OpenMD::FluctuatingChargePropagator::FluctuatingChargePropagator ( SimInfo * info)

Definition at line 64 of file FluctuatingChargePropagator.cpp.

◆ ~FluctuatingChargePropagator()

OpenMD::FluctuatingChargePropagator::~FluctuatingChargePropagator ( )
virtual

Definition at line 70 of file FluctuatingChargePropagator.cpp.

Member Function Documentation

◆ applyConstraints()

void OpenMD::FluctuatingChargePropagator::applyConstraints ( )
virtual

Definition at line 140 of file FluctuatingChargePropagator.cpp.

◆ initialize()

void OpenMD::FluctuatingChargePropagator::initialize ( )
virtual

Definition at line 79 of file FluctuatingChargePropagator.cpp.

◆ PositionStep()

virtual void OpenMD::FluctuatingChargePropagator::PositionStep ( RealType )
inlinevirtual

Definition at line 72 of file FluctuatingChargePropagator.hpp.

◆ setForceManager()

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

Definition at line 75 of file FluctuatingChargePropagator.cpp.

◆ VelocityStep()

virtual void OpenMD::FluctuatingChargePropagator::VelocityStep ( RealType )
inlinevirtual

Definition at line 73 of file FluctuatingChargePropagator.hpp.

Member Data Documentation

◆ forceMan_

ForceManager* OpenMD::FluctuatingChargePropagator::forceMan_
protected

Definition at line 81 of file FluctuatingChargePropagator.hpp.

◆ fqConstraints_

FluctuatingChargeConstraints* OpenMD::FluctuatingChargePropagator::fqConstraints_
protected

Definition at line 79 of file FluctuatingChargePropagator.hpp.

◆ fqParams_

FluctuatingChargeParameters* OpenMD::FluctuatingChargePropagator::fqParams_
protected

Definition at line 78 of file FluctuatingChargePropagator.hpp.

◆ hasFlucQ_

bool OpenMD::FluctuatingChargePropagator::hasFlucQ_
protected

Definition at line 82 of file FluctuatingChargePropagator.hpp.

◆ info_

SimInfo* OpenMD::FluctuatingChargePropagator::info_ {nullptr}
protected

Definition at line 80 of file FluctuatingChargePropagator.hpp.

◆ initialized_

bool OpenMD::FluctuatingChargePropagator::initialized_
protected

Definition at line 83 of file FluctuatingChargePropagator.hpp.

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