OpenMD  2.6
Molecular Dynamics in the Open
Public Member Functions | Private Member Functions | List of all members
OpenMD::LangevinDynamics Class Reference

#include <LangevinDynamics.hpp>

Inheritance diagram for OpenMD::LangevinDynamics:
OpenMD::VelocityVerletIntegrator OpenMD::Integrator

Public Member Functions

 LangevinDynamics (SimInfo *info)
 
- Public Member Functions inherited from OpenMD::Integrator
virtual ~Integrator ()
 Default Destructor. More...
 
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 step ()
 Computes an integration step from t to t+dt. More...
 
- Protected Member Functions inherited from OpenMD::Integrator
 Integrator (SimInfo *info)
 
virtual void initialize ()
 
virtual void preStep ()
 
virtual void calcForce ()
 
virtual void postStep ()
 
virtual void finalize ()
 
virtual void resetIntegrator ()
 
virtual void doUpdateSizes ()
 
void saveConservedQuantity ()
 
- Protected Attributes inherited from OpenMD::Integrator
RealType dt
 
RealType dt2
 
RealType runTime
 
RealType sampleTime
 
RealType statusTime
 
RealType thermalTime
 
RealType resetTime
 
RealType RNEMD_exchangeTime
 
RealType currSample
 
RealType currStatus
 
RealType currThermal
 
RealType currReset
 
RealType currRNEMD
 
SimInfo * info_
 
Globals * simParams
 
ForceManager * forceMan_
 
RotationAlgorithm * rotAlgo_
 
FluctuatingChargePropagator * flucQ_
 
Rattle * rattle_
 
Velocitizer * velocitizer_
 
RNEMD * rnemd_
 
bool needPotential
 
bool needVirial
 
bool needReset
 
bool needVelocityScaling
 
bool useRNEMD
 
RealType targetScalingTemp
 
Stats * stats
 
DumpWriter * dumpWriter
 
StatWriter * statWriter
 
Thermo thermo
 
Snapshot * snap
 

Detailed Description

Definition at line 53 of file LangevinDynamics.hpp.

Constructor & Destructor Documentation

◆ LangevinDynamics()

OpenMD::LangevinDynamics::LangevinDynamics ( SimInfo *  info)

Definition at line 57 of file LangevinDynamics.cpp.

References OpenMD::Integrator::dt2, OpenMD::Integrator::forceMan_, and OpenMD::Integrator::setForceManager().

Member Function Documentation

◆ calcConservedQuantity()

RealType OpenMD::LangevinDynamics::calcConservedQuantity ( )
privatevirtual

Implements OpenMD::Integrator.

Definition at line 172 of file LangevinDynamics.cpp.

◆ moveA()

void OpenMD::LangevinDynamics::moveA ( )
privatevirtual

Implements OpenMD::VelocityVerletIntegrator.

Definition at line 65 of file LangevinDynamics.cpp.

References OpenMD::Molecule::beginIntegrableObject(), OpenMD::SimInfo::beginMolecule(), OpenMD::Rattle::constraintA(), OpenMD::Integrator::dt, OpenMD::Integrator::dt2, OpenMD::Constants::energyConvert, OpenMD::Integrator::flucQ_, OpenMD::StuntDouble::getFrc(), OpenMD::StuntDouble::getJ(), OpenMD::StuntDouble::getMass(), OpenMD::StuntDouble::getPos(), OpenMD::StuntDouble::getTrq(), OpenMD::StuntDouble::getVel(), OpenMD::Integrator::info_, OpenMD::StuntDouble::isDirectional(), OpenMD::StuntDouble::lab2Body(), OpenMD::FluctuatingChargePropagator::moveA(), OpenMD::Molecule::nextIntegrableObject(), OpenMD::SimInfo::nextMolecule(), OpenMD::Integrator::rattle_, OpenMD::Integrator::rotAlgo_, OpenMD::RotationAlgorithm::rotate(), OpenMD::StuntDouble::setJ(), OpenMD::StuntDouble::setPos(), and OpenMD::StuntDouble::setVel().

◆ moveB()

void OpenMD::LangevinDynamics::moveB ( void  )
privatevirtual

Implements OpenMD::VelocityVerletIntegrator.

Definition at line 122 of file LangevinDynamics.cpp.

References OpenMD::Molecule::beginIntegrableObject(), OpenMD::SimInfo::beginMolecule(), OpenMD::Rattle::constraintB(), OpenMD::Integrator::dt2, OpenMD::Constants::energyConvert, OpenMD::Integrator::flucQ_, OpenMD::StuntDouble::getFrc(), OpenMD::StuntDouble::getJ(), OpenMD::StuntDouble::getMass(), OpenMD::StuntDouble::getTrq(), OpenMD::StuntDouble::getVel(), OpenMD::Integrator::info_, OpenMD::StuntDouble::isDirectional(), OpenMD::StuntDouble::lab2Body(), OpenMD::FluctuatingChargePropagator::moveB(), OpenMD::Molecule::nextIntegrableObject(), OpenMD::SimInfo::nextMolecule(), OpenMD::Integrator::rattle_, OpenMD::StuntDouble::setJ(), and OpenMD::StuntDouble::setVel().

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