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

#include <NVE.hpp>

Inheritance diagram for OpenMD::NVE:
OpenMD::VelocityVerletIntegrator OpenMD::Integrator

Public Member Functions

 NVE (SimInfo *info)
 
- Public Member Functions inherited from OpenMD::VelocityVerletIntegrator
virtual ~VelocityVerletIntegrator ()
 
- Public Member Functions inherited from OpenMD::Integrator
virtual ~Integrator ()
 
void integrate ()
 
void updateSizes ()
 
void setForceManager (ForceManager *forceMan)
 
void setVelocitizer (Velocitizer *velocitizer)
 
void setFluctuatingChargePropagator (FluctuatingChargePropagator *prop)
 
void setRotationAlgorithm (RotationAlgorithm *algo)
 
void setRNEMD (RNEMD *rnemd)
 

Private Member Functions

virtual void moveA ()
 
virtual void moveB ()
 
virtual RealType calcConservedQuantity ()
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::VelocityVerletIntegrator
 VelocityVerletIntegrator (SimInfo *info)
 
virtual void doIntegrate ()
 
virtual void initialize ()
 
virtual void preStep ()
 
virtual void integrateStep ()
 
virtual void postStep ()
 
virtual void finalize ()
 
virtual void resetIntegrator ()
 
- Protected Member Functions inherited from OpenMD::Integrator
 Integrator (SimInfo *info)
 
virtual void doUpdateSizes ()
 
void saveConservedQuantity ()
 
- Protected Attributes inherited from OpenMD::VelocityVerletIntegrator
RealType dt2
 
RealType currSample
 
RealType currStatus
 
RealType currThermal
 
RealType currReset
 
RealType currRNEMD
 
- Protected Attributes inherited from OpenMD::Integrator
SimInfoinfo_
 
GlobalssimParams
 
ForceManagerforceMan_
 
RotationAlgorithmrotAlgo_
 
FluctuatingChargePropagatorflucQ_
 
Rattlerattle_
 
Velocitizervelocitizer_
 
RNEMDrnemd_
 
bool needPotential
 
bool needStress
 
bool needReset
 
bool needVelocityScaling
 
RealType targetScalingTemp
 
bool useRNEMD
 
Statsstats
 
DumpWriterdumpWriter
 
StatWriterstatWriter
 
Thermo thermo
 
RealType runTime
 
RealType sampleTime
 
RealType statusTime
 
RealType thermalTime
 
RealType resetTime
 
RealType RNEMD_exchangeTime
 
RealType dt
 
Snapshotsnap
 

Detailed Description

Definition at line 57 of file NVE.hpp.

Constructor & Destructor Documentation

◆ NVE()

OpenMD::NVE::NVE ( SimInfo info)

Definition at line 57 of file NVE.cpp.

Member Function Documentation

◆ calcConservedQuantity()

RealType OpenMD::NVE::calcConservedQuantity ( )
privatevirtual

◆ moveA()

◆ moveB()


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