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

Velocity-Verlet Family Integrator Template pattern is used in VelocityVerletIntegrator class. More...

#include "integrators/VelocityVerletIntegrator.hpp"

Inheritance diagram for OpenMD::VelocityVerletIntegrator:
OpenMD::Integrator OpenMD::LangevinDynamics OpenMD::LangevinHullDynamics OpenMD::NPT OpenMD::NVE OpenMD::NVT OpenMD::NVT OpenMD::NgammaT OpenMD::NPA OpenMD::NPAT OpenMD::NPrT OpenMD::NPTf OpenMD::NPTi OpenMD::NPTsz OpenMD::NPTxyz

Public Member Functions

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)
 

Protected Member Functions

 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

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
 

Private Member Functions

virtual void calcForce ()
 
virtual void moveA ()=0
 
virtual void moveB ()=0
 
virtual RealType calcConservedQuantity ()=0
 
virtual DumpWritercreateDumpWriter ()
 
virtual StatWritercreateStatWriter ()
 

Private Attributes

ProgressBarprogressBar
 

Detailed Description

Velocity-Verlet Family Integrator Template pattern is used in VelocityVerletIntegrator class.

Definition at line 66 of file VelocityVerletIntegrator.hpp.

Constructor & Destructor Documentation

◆ ~VelocityVerletIntegrator()

OpenMD::VelocityVerletIntegrator::~VelocityVerletIntegrator ( )
virtual

Definition at line 60 of file VelocityVerletIntegrator.cpp.

◆ VelocityVerletIntegrator()

OpenMD::VelocityVerletIntegrator::VelocityVerletIntegrator ( SimInfo info)
protected

Definition at line 56 of file VelocityVerletIntegrator.cpp.

References OpenMD::Integrator::dt, and dt2.

Member Function Documentation

◆ calcConservedQuantity()

virtual RealType OpenMD::VelocityVerletIntegrator::calcConservedQuantity ( )
privatepure virtual

◆ calcForce()

void OpenMD::VelocityVerletIntegrator::calcForce ( )
privatevirtual

◆ createDumpWriter()

DumpWriter * OpenMD::VelocityVerletIntegrator::createDumpWriter ( )
privatevirtual

Implements OpenMD::Integrator.

Definition at line 227 of file VelocityVerletIntegrator.cpp.

References OpenMD::Integrator::info_.

Referenced by initialize().

◆ createStatWriter()

◆ doIntegrate()

void OpenMD::VelocityVerletIntegrator::doIntegrate ( )
protectedvirtual

◆ finalize()

◆ initialize()

void OpenMD::VelocityVerletIntegrator::initialize ( )
protectedvirtual

◆ integrateStep()

void OpenMD::VelocityVerletIntegrator::integrateStep ( )
protectedvirtual

Reimplemented in OpenMD::NPT.

Definition at line 214 of file VelocityVerletIntegrator.cpp.

References calcForce(), moveA(), and moveB().

Referenced by doIntegrate(), and OpenMD::NPT::integrateStep().

◆ moveA()

virtual void OpenMD::VelocityVerletIntegrator::moveA ( )
privatepure virtual

◆ moveB()

virtual void OpenMD::VelocityVerletIntegrator::moveB ( )
privatepure virtual

◆ postStep()

◆ preStep()

void OpenMD::VelocityVerletIntegrator::preStep ( )
protectedvirtual

◆ resetIntegrator()

virtual void OpenMD::VelocityVerletIntegrator::resetIntegrator ( )
inlineprotectedvirtual

Reimplemented in OpenMD::NPT, OpenMD::NVT, and OpenMD::NVT.

Definition at line 79 of file VelocityVerletIntegrator.hpp.

Referenced by postStep().

Member Data Documentation

◆ currReset

RealType OpenMD::VelocityVerletIntegrator::currReset
protected

Definition at line 85 of file VelocityVerletIntegrator.hpp.

Referenced by initialize(), and postStep().

◆ currRNEMD

RealType OpenMD::VelocityVerletIntegrator::currRNEMD
protected

Definition at line 86 of file VelocityVerletIntegrator.hpp.

Referenced by initialize(), and postStep().

◆ currSample

RealType OpenMD::VelocityVerletIntegrator::currSample
protected

Definition at line 82 of file VelocityVerletIntegrator.hpp.

Referenced by initialize(), and postStep().

◆ currStatus

RealType OpenMD::VelocityVerletIntegrator::currStatus
protected

Definition at line 83 of file VelocityVerletIntegrator.hpp.

Referenced by initialize(), postStep(), and preStep().

◆ currThermal

RealType OpenMD::VelocityVerletIntegrator::currThermal
protected

Definition at line 84 of file VelocityVerletIntegrator.hpp.

Referenced by initialize(), and postStep().

◆ dt2

◆ progressBar

ProgressBar* OpenMD::VelocityVerletIntegrator::progressBar
private

Definition at line 97 of file VelocityVerletIntegrator.hpp.

Referenced by finalize(), initialize(), and postStep().


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