OpenMD::RNEMD::SPFForceManager Class Reference

Inheritance diagram for OpenMD::RNEMD::SPFForceManager:

Public Member Functions
	SPFForceManager (SimInfo *info)
void	setSelectedMolecule (Molecule *selectedMolecule)
bool	updateLambda (RealType &particleTarget, RealType &deltaLambda)
bool	getHasSelectedMolecule () const
void	setHasSelectedMolecule (bool hasSelectedMolecule)
RealType	getScaledDeltaU (RealType d_lambda) const
Molecule *	getSelectedMolecule ()
Snapshot	getTemporarySourceSnapshot ()
Snapshot	getTemporarySinkSnapshot ()
void	combineForcesAndTorques ()
void	updatePotentials ()
void	updateVirialTensor ()
RealType	f_lambda (RealType lambda) const
Public Member Functions inherited from OpenMD::ForceManager
	ForceManager (SimInfo *info)
virtual void	calcSelectedForces (Molecule *mol1, Molecule *mol2)
void	setDoElectricField (bool def)
void	initialize ()

Additional Inherited Members
Protected Member Functions inherited from OpenMD::ForceManager
virtual void	setupCutoffs ()
	setupCutoffs
virtual void	preCalculation ()
virtual void	shortRangeInteractions ()
virtual void	longRangeInteractions ()
virtual void	postCalculation ()
virtual void	selectedPreCalculation (Molecule *mol1, Molecule *mol2)
virtual void	selectedShortRangeInteractions (Molecule *mol1, Molecule *mol2)
virtual void	selectedLongRangeInteractions (Molecule *mol1, Molecule *mol2)
virtual void	selectedPostCalculation (Molecule *mol1, Molecule *mol2)
Protected Attributes inherited from OpenMD::ForceManager
bool	initialized_ {false}
bool	doParticlePot_ {false}
bool	doElectricField_ {false}
bool	doSitePotential_ {false}
bool	doHeatFlux_ {false}
bool	doLongRangeCorrections_ {false}
bool	usePeriodicBoundaryConditions_ {false}
bool	useSurfaceTerm_ {false}
bool	useSlabGeometry_ {false}
int	axis_ {false}
SimInfo *	info_ {nullptr}
ForceField *	forceField_ {nullptr}
InteractionManager *	interactionMan_ {nullptr}
ForceDecomposition *	fDecomp_ {nullptr}
SwitchingFunction *	switcher_ {nullptr}
Thermo *	thermo {nullptr}
SwitchingFunctionType	sft_
	Type of switching function in use.
RealType	rCut_
	cutoff radius for non-bonded interactions
RealType	rCutSq_
RealType	rSwitch_
	inner radius of switching function
CutoffMethod	cutoffMethod_
	Cutoff Method for most non-bonded interactions.
AtomTypeSet	atomTypes_
std::vector< pair< AtomType *, AtomType * > >	interactions_
std::map< Bend *, BendDataSet >	bendDataSets
std::map< Torsion *, TorsionDataSet >	torsionDataSets
std::map< Inversion *, InversionDataSet >	inversionDataSets
std::vector< int >	neighborList_
std::vector< int >	point_
std::vector< Vector3d >	savedPositions_
std::vector< RealType >	vdwScale_
std::vector< RealType >	electrostaticScale_
Mat3x3d	virialTensor
std::vector< ForceModifier * >	forceModifiers_
bool	doPotentialSelection_ {false}
std::string	selectionScript_
SelectionManager	seleMan_
SelectionEvaluator	evaluator_
InteractionData	idat
SelfData	sdat

Detailed Description

Definition at line 62 of file SPFForceManager.hpp.

Constructor & Destructor Documentation

SPFForceManager()

OpenMD::RNEMD::SPFForceManager::SPFForceManager

(

SimInfo *

info

)

Definition at line 67 of file SPFForceManager.cpp.

~SPFForceManager()

OpenMD::RNEMD::SPFForceManager::~SPFForceManager

(

)

Definition at line 95 of file SPFForceManager.cpp.

Member Function Documentation

combineForcesAndTorques()

void OpenMD::RNEMD::SPFForceManager::combineForcesAndTorques

(

)

Definition at line 247 of file SPFForceManager.cpp.

f_lambda()

RealType OpenMD::RNEMD::SPFForceManager::f_lambda ( RealType lambda ) const

inline

Definition at line 91 of file SPFForceManager.hpp.

getHasSelectedMolecule()

bool OpenMD::RNEMD::SPFForceManager::getHasSelectedMolecule ( ) const

inline

Definition at line 70 of file SPFForceManager.hpp.

getScaledDeltaU()

RealType OpenMD::RNEMD::SPFForceManager::getScaledDeltaU ( RealType d_lambda ) const

inline

Definition at line 76 of file SPFForceManager.hpp.

getSelectedMolecule()

Molecule * OpenMD::RNEMD::SPFForceManager::getSelectedMolecule ( )

inline

Definition at line 83 of file SPFForceManager.hpp.

getTemporarySinkSnapshot()

Snapshot OpenMD::RNEMD::SPFForceManager::getTemporarySinkSnapshot ( )

inline

Definition at line 85 of file SPFForceManager.hpp.

getTemporarySourceSnapshot()

Snapshot OpenMD::RNEMD::SPFForceManager::getTemporarySourceSnapshot ( )

inline

Definition at line 84 of file SPFForceManager.hpp.

setHasSelectedMolecule()

void OpenMD::RNEMD::SPFForceManager::setHasSelectedMolecule ( bool hasSelectedMolecule )

inline

Definition at line 72 of file SPFForceManager.hpp.

setSelectedMolecule()

void OpenMD::RNEMD::SPFForceManager::setSelectedMolecule

(

Molecule *

selectedMolecule

)

Definition at line 191 of file SPFForceManager.cpp.

updateLambda()

bool OpenMD::RNEMD::SPFForceManager::updateLambda	(	RealType &	particleTarget,
		RealType &	deltaLambda )

Definition at line 199 of file SPFForceManager.cpp.

updatePotentials()

void OpenMD::RNEMD::SPFForceManager::updatePotentials

(

)

Definition at line 268 of file SPFForceManager.cpp.

updateVirialTensor()

void OpenMD::RNEMD::SPFForceManager::updateVirialTensor

(

)

Definition at line 344 of file SPFForceManager.cpp.

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

• rnemd/SPFForceManager.hpp
• rnemd/SPFForceManager.cpp