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

#include <FluctuatingChargeNVE.hpp>

Inheritance diagram for OpenMD::FluctuatingChargeNVE:
OpenMD::FluctuatingChargePropagator

Public Member Functions

 FluctuatingChargeNVE (SimInfo *info)
 
- 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 void updateSizes ()
 

Private Attributes

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 FluctuatingChargeNVE.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargeNVE()

OpenMD::FluctuatingChargeNVE::FluctuatingChargeNVE ( SimInfo info)

Definition at line 49 of file FluctuatingChargeNVE.cpp.

Member Function Documentation

◆ initialize()

◆ moveA()

◆ moveB()

◆ updateSizes()

virtual void OpenMD::FluctuatingChargeNVE::updateSizes ( )
inlineprivatevirtual

Implements OpenMD::FluctuatingChargePropagator.

Definition at line 59 of file FluctuatingChargeNVE.hpp.

References dt2_.

Member Data Documentation

◆ dt2_

RealType OpenMD::FluctuatingChargeNVE::dt2_
private

Definition at line 59 of file FluctuatingChargeNVE.hpp.

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

◆ dt_

RealType OpenMD::FluctuatingChargeNVE::dt_
private

Definition at line 63 of file FluctuatingChargeNVE.hpp.

Referenced by initialize(), and moveA().

◆ snap

Snapshot* OpenMD::FluctuatingChargeNVE::snap
private

Definition at line 65 of file FluctuatingChargeNVE.hpp.

Referenced by initialize().

◆ thermo

Thermo OpenMD::FluctuatingChargeNVE::thermo
private

Definition at line 66 of file FluctuatingChargeNVE.hpp.


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