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

#include <LDForceManager.hpp>

Inheritance diagram for OpenMD::LDForceManager:
OpenMD::ForceManager

Public Member Functions

 LDForceManager (SimInfo *info)
 
int getMaxIterationNumber ()
 
void setMaxIterationNumber (int maxIter)
 
RealType getForceTolerance ()
 
void setForceTolerance (RealType tol)
 
RealType getDt2 ()
 
void setDt2 (RealType dt2)
 
- Public Member Functions inherited from OpenMD::ForceManager
 ForceManager (SimInfo *info)
 
virtual ~ForceManager ()
 
virtual void calcForces ()
 
void initialize ()
 

Protected Member Functions

virtual void postCalculation ()
 
- Protected Member Functions inherited from OpenMD::ForceManager
virtual void setupCutoffs ()
 
virtual void preCalculation ()
 
virtual void shortRangeInteractions ()
 
virtual void longRangeInteractions ()
 

Private Member Functions

std::map< std::string, HydroProp * > parseFrictionFile (const std::string &filename)
 
void genRandomForceAndTorque (Vector3d &force, Vector3d &torque, unsigned int index, RealType variance)
 

Private Attributes

std::vector< HydroProp * > hydroProps_
 
SeqRandNumGen randNumGen_
 
RealType variance_
 
RealType langevinBufferRadius_
 
RealType frozenBufferRadius_
 
bool sphericalBoundaryConditions_
 
GlobalssimParams
 
VelocitizerveloMunge
 
int maxIterNum_
 
RealType forceTolerance_
 
RealType dt2_
 

Additional Inherited Members

- Protected Attributes inherited from OpenMD::ForceManager
bool initialized_
 
bool doParticlePot_
 
bool doElectricField_
 
bool doSitePotential_
 
bool doHeatFlux_
 
bool doLongRangeCorrections_
 
bool usePeriodicBoundaryConditions_
 
SimInfoinfo_
 
ForceFieldforceField_
 
InteractionManagerinteractionMan_
 
ForceDecompositionfDecomp_
 
SwitchingFunctionswitcher_
 
Thermothermo
 
SwitchingFunctionType sft_
 
RealType rCut_
 
RealType rCutSq_
 
RealType rSwitch_
 
CutoffMethod cutoffMethod_
 
set< AtomType * > atomTypes_
 
vector< pair< AtomType *, AtomType * > > interactions_
 
map< Bend *, BendDataSetbendDataSets
 
map< Torsion *, TorsionDataSettorsionDataSets
 
map< Inversion *, InversionDataSetinversionDataSets
 
vector< int > neighborList_
 
vector< int > point_
 
vector< RealType > vdwScale_
 
vector< RealType > electrostaticScale_
 
Mat3x3d stressTensor
 
vector< Perturbation * > perturbations_
 
bool doPotentialSelection_
 
string selectionScript_
 
SelectionManager seleMan_
 
SelectionEvaluator evaluator_
 

Detailed Description

Force manager for Lagevin Dynamics applying friction and random forces as well as torques.

Definition at line 64 of file LDForceManager.hpp.

Constructor & Destructor Documentation

◆ LDForceManager()

Member Function Documentation

◆ genRandomForceAndTorque()

void OpenMD::LDForceManager::genRandomForceAndTorque ( Vector3d force,
Vector3d torque,
unsigned int  index,
RealType  variance 
)
private

Definition at line 449 of file LDForceManager.cpp.

References hydroProps_, OpenMD::RandNumGen::randNorm(), and randNumGen_.

Referenced by postCalculation().

◆ getDt2()

RealType OpenMD::LDForceManager::getDt2 ( )
inline

Definition at line 85 of file LDForceManager.hpp.

◆ getForceTolerance()

RealType OpenMD::LDForceManager::getForceTolerance ( )
inline

Definition at line 77 of file LDForceManager.hpp.

◆ getMaxIterationNumber()

int OpenMD::LDForceManager::getMaxIterationNumber ( )
inline

Definition at line 69 of file LDForceManager.hpp.

◆ parseFrictionFile()

std::map< std::string, HydroProp * > OpenMD::LDForceManager::parseFrictionFile ( const std::string &  filename)
private

Definition at line 220 of file LDForceManager.cpp.

References OpenMD::HydroProp::getName().

Referenced by LDForceManager().

◆ postCalculation()

◆ setDt2()

void OpenMD::LDForceManager::setDt2 ( RealType  dt2)
inline

Definition at line 89 of file LDForceManager.hpp.

◆ setForceTolerance()

void OpenMD::LDForceManager::setForceTolerance ( RealType  tol)
inline

Definition at line 81 of file LDForceManager.hpp.

◆ setMaxIterationNumber()

void OpenMD::LDForceManager::setMaxIterationNumber ( int  maxIter)
inline

Definition at line 73 of file LDForceManager.hpp.

Member Data Documentation

◆ dt2_

RealType OpenMD::LDForceManager::dt2_
private

Definition at line 111 of file LDForceManager.hpp.

Referenced by postCalculation().

◆ forceTolerance_

RealType OpenMD::LDForceManager::forceTolerance_
private

Definition at line 110 of file LDForceManager.hpp.

Referenced by postCalculation().

◆ frozenBufferRadius_

RealType OpenMD::LDForceManager::frozenBufferRadius_
private

Definition at line 104 of file LDForceManager.hpp.

Referenced by LDForceManager(), and postCalculation().

◆ hydroProps_

std::vector<HydroProp*> OpenMD::LDForceManager::hydroProps_
private

Definition at line 100 of file LDForceManager.hpp.

Referenced by genRandomForceAndTorque(), LDForceManager(), and postCalculation().

◆ langevinBufferRadius_

RealType OpenMD::LDForceManager::langevinBufferRadius_
private

Definition at line 103 of file LDForceManager.hpp.

Referenced by LDForceManager(), and postCalculation().

◆ maxIterNum_

int OpenMD::LDForceManager::maxIterNum_
private

Definition at line 109 of file LDForceManager.hpp.

Referenced by postCalculation().

◆ randNumGen_

SeqRandNumGen OpenMD::LDForceManager::randNumGen_
private

Definition at line 101 of file LDForceManager.hpp.

Referenced by genRandomForceAndTorque().

◆ simParams

Globals* OpenMD::LDForceManager::simParams
private

Definition at line 106 of file LDForceManager.hpp.

Referenced by LDForceManager(), and postCalculation().

◆ sphericalBoundaryConditions_

bool OpenMD::LDForceManager::sphericalBoundaryConditions_
private

Definition at line 105 of file LDForceManager.hpp.

Referenced by LDForceManager(), and postCalculation().

◆ variance_

RealType OpenMD::LDForceManager::variance_
private

Definition at line 102 of file LDForceManager.hpp.

Referenced by LDForceManager(), and postCalculation().

◆ veloMunge

Velocitizer* OpenMD::LDForceManager::veloMunge
private

Definition at line 107 of file LDForceManager.hpp.

Referenced by LDForceManager(), and postCalculation().


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