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

Base class of Integrator. More...

#include "integrators/Integrator.hpp"

Inheritance diagram for OpenMD::Integrator:
OpenMD::VelocityVerletIntegrator 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 ~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

 Integrator (SimInfo *info)
 
virtual void doIntegrate ()=0
 
virtual void doUpdateSizes ()
 
void saveConservedQuantity ()
 

Protected Attributes

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 RealType calcConservedQuantity ()=0
 
virtual DumpWritercreateDumpWriter ()=0
 
virtual StatWritercreateStatWriter ()=0
 

Detailed Description

Base class of Integrator.

Todo:
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Todo:
document

Definition at line 72 of file Integrator.hpp.

Constructor & Destructor Documentation

◆ ~Integrator()

OpenMD::Integrator::~Integrator ( )
virtual

Definition at line 166 of file Integrator.cpp.

References dumpWriter, flucQ_, forceMan_, rattle_, rnemd_, rotAlgo_, statWriter, and velocitizer_.

◆ Integrator()

Member Function Documentation

◆ calcConservedQuantity()

◆ createDumpWriter()

virtual DumpWriter* OpenMD::Integrator::createDumpWriter ( )
privatepure virtual

◆ createStatWriter()

virtual StatWriter* OpenMD::Integrator::createStatWriter ( )
privatepure virtual

◆ doIntegrate()

virtual void OpenMD::Integrator::doIntegrate ( )
protectedpure virtual

Implemented in OpenMD::VelocityVerletIntegrator.

Referenced by integrate(), and setRNEMD().

◆ doUpdateSizes()

virtual void OpenMD::Integrator::doUpdateSizes ( )
inlineprotectedvirtual

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

Definition at line 137 of file Integrator.hpp.

Referenced by updateSizes().

◆ integrate()

void OpenMD::Integrator::integrate ( )
inline

Definition at line 78 of file Integrator.hpp.

References doIntegrate().

Referenced by main().

◆ saveConservedQuantity()

void OpenMD::Integrator::saveConservedQuantity ( )
inlineprotected

◆ setFluctuatingChargePropagator()

void OpenMD::Integrator::setFluctuatingChargePropagator ( FluctuatingChargePropagator prop)
inline

◆ setForceManager()

void OpenMD::Integrator::setForceManager ( ForceManager forceMan)
inline

◆ setRNEMD()

void OpenMD::Integrator::setRNEMD ( RNEMD rnemd)
inline

Definition at line 124 of file Integrator.hpp.

References doIntegrate(), Integrator(), and rnemd_.

◆ setRotationAlgorithm()

void OpenMD::Integrator::setRotationAlgorithm ( RotationAlgorithm algo)
inline

Definition at line 116 of file Integrator.hpp.

References rotAlgo_.

◆ setVelocitizer()

void OpenMD::Integrator::setVelocitizer ( Velocitizer velocitizer)
inline

Definition at line 99 of file Integrator.hpp.

References velocitizer_.

◆ updateSizes()

void OpenMD::Integrator::updateSizes ( )
inline

Member Data Documentation

◆ dt

◆ dumpWriter

◆ flucQ_

◆ forceMan_

◆ info_

◆ needPotential

bool OpenMD::Integrator::needPotential
protected

◆ needReset

bool OpenMD::Integrator::needReset
protected

◆ needStress

◆ needVelocityScaling

bool OpenMD::Integrator::needVelocityScaling
protected

◆ rattle_

◆ resetTime

RealType OpenMD::Integrator::resetTime
protected

◆ rnemd_

◆ RNEMD_exchangeTime

RealType OpenMD::Integrator::RNEMD_exchangeTime
protected

◆ rotAlgo_

◆ runTime

◆ sampleTime

RealType OpenMD::Integrator::sampleTime
protected

◆ simParams

◆ snap

Snapshot* OpenMD::Integrator::snap
protected

Definition at line 173 of file Integrator.hpp.

Referenced by OpenMD::NPTsz::calcConservedQuantity(), OpenMD::NPTxyz::calcConservedQuantity(), OpenMD::NPTi::calcConservedQuantity(), OpenMD::NPTf::calcConservedQuantity(), OpenMD::NgammaT::calcConservedQuantity(), OpenMD::NPAT::calcConservedQuantity(), OpenMD::NPrT::calcConservedQuantity(), OpenMD::NPA::calcConservedQuantity(), OpenMD::NVT::calcConservedQuantity(), OpenMD::VelocityVerletIntegrator::doIntegrate(), OpenMD::NVT::evolveChiB(), OpenMD::NgammaT::evolveEtaA(), OpenMD::NPrT::evolveEtaA(), OpenMD::NgammaT::evolveEtaB(), OpenMD::NPrT::evolveEtaB(), OpenMD::VelocityVerletIntegrator::initialize(), Integrator(), OpenMD::NPTsz::loadEta(), OpenMD::NPTxyz::loadEta(), OpenMD::NPTi::loadEta(), OpenMD::NPTf::loadEta(), OpenMD::NgammaT::loadEta(), OpenMD::NPAT::loadEta(), OpenMD::NPrT::loadEta(), OpenMD::NPA::loadEta(), OpenMD::NVT::moveA(), OpenMD::NPT::moveA(), OpenMD::NVT::moveB(), OpenMD::NPT::moveB(), OpenMD::NVT::NVT(), OpenMD::VelocityVerletIntegrator::postStep(), OpenMD::VelocityVerletIntegrator::preStep(), OpenMD::NPT::resetEta(), OpenMD::NVT::resetIntegrator(), OpenMD::NPT::resetIntegrator(), saveConservedQuantity(), OpenMD::NPTi::saveEta(), OpenMD::NPTf::saveEta(), OpenMD::NPAT::saveEta(), OpenMD::NgammaT::saveEta(), OpenMD::NPrT::saveEta(), OpenMD::NPA::saveEta(), OpenMD::NPTsz::scaleSimBox(), OpenMD::NPTxyz::scaleSimBox(), OpenMD::NPTi::scaleSimBox(), OpenMD::NPTf::scaleSimBox(), OpenMD::NPrT::scaleSimBox(), OpenMD::NgammaT::scaleSimBox(), OpenMD::NPAT::scaleSimBox(), and OpenMD::NPA::scaleSimBox().

◆ stats

◆ statusTime

RealType OpenMD::Integrator::statusTime
protected

◆ statWriter

◆ targetScalingTemp

RealType OpenMD::Integrator::targetScalingTemp
protected

◆ thermalTime

RealType OpenMD::Integrator::thermalTime
protected

◆ thermo

◆ useRNEMD

bool OpenMD::Integrator::useRNEMD
protected

Definition at line 158 of file Integrator.hpp.

Referenced by Integrator(), and OpenMD::VelocityVerletIntegrator::postStep().

◆ velocitizer_


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