glotzmc::CustomInteractionNew Class Reference

#include <CustomInteractionNew.h>

Inheritance diagram for glotzmc::CustomInteractionNew:

List of all members.

Public Member Functions
	CustomInteractionNew ()
	Constructor.
	~CustomInteractionNew ()
	Destructor.
CustomInteractionNew *	Clone ()
	Copy pointer constructor.
void	SetPotential (Potential *, int)
	Associates a potential function with a given key (int).
void	SetPotential (int, Potential *)
	Associates a potential function with a given key (int).
void	ComputePotential (const McBead &, const McBead &, const double &, double &)
double	GetOverlapCutoffSq (const Bead &, const Bead &)
double	GetCutoffSq (const Bead &, const Bead &)
double	GetMaxCutoff ()
void	PrintLammpsEquivalent (std::ostream &)
	Print the equivalent command in lammps.
void	PrintRestartData (std::ostream &)
	Print restart information to a stream.
	CustomInteractionNew ()
	Constructor.
	~CustomInteractionNew ()
	Destructor.
CustomInteractionNew *	Clone ()
	Copy pointer constructor.
void	SetPotential (Potential *, int)
	Associates a potential function with a given key (int).
void	SetPotential (int, Potential *)
	Associates a potential function with a given key (int).
void	ComputeForce (MdBead &, MdBead &, gfloat &, gvector &)
void	ComputeShiftedForce (MdBead &, MdBead &, gfloat &, gvector &)
void	ComputePotential (const McBead &, const McBead &, const gfloat &, gfloat &)
gfloat	GetOverlapCutoffSq (const Bead &, const Bead &)
gfloat	GetCutoffSq (const Bead &, const Bead &)
gfloat	GetMaxCutoff ()
void	PrintLammpsEquivalent (std::ostream &)
	Print the equivalent command in lammps.
void	PrintRestartData (std::ostream &)
	Print restart information to a stream.
Private Attributes
std::map< int, Potential * >	mPotential
	Sparse array of potential functions.
std::map< int, double >	mOverlapCutoffSq
	Sparse array of overlap cutoffs.
std::map< int, double >	mCutoff
	Sparse array of cutoffs.
double	mMaxCutoff
	Maximum cutoff over all potential functions.
std::map< int, Potential * >	mPotential
	Sparse array of potential functions.
std::map< int, double >	mOverlapCutoffSq
	Sparse array of overlap cutoffs.
std::map< int, double >	mCutoff
	Sparse array of cutoffs.
gfloat	mMaxCutoff
	Maximum cutoff over all potential functions.

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Constructor & Destructor Documentation

glotzmc::CustomInteractionNew::CustomInteractionNew

(

)

Constructor.

glotzmc::CustomInteractionNew::~CustomInteractionNew

(

)

Destructor.

glotzmc::CustomInteractionNew::CustomInteractionNew

(

)

Constructor.

glotzmc::CustomInteractionNew::~CustomInteractionNew

(

)

Destructor.

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Member Function Documentation

CustomInteractionNew * glotzmc::CustomInteractionNew::Clone

(

)

[virtual]

Copy pointer constructor.

Implements glotzmc::Interaction.

void glotzmc::CustomInteractionNew::SetPotential	(	Potential *	,
		int
	)

Associates a potential function with a given key (int).

void glotzmc::CustomInteractionNew::SetPotential	(	int	pair,
		Potential *	potentialFunction
	)

Associates a potential function with a given key (int).

void glotzmc::CustomInteractionNew::ComputePotential	(	const McBead &	beadI,
		const McBead &	beadJ,
		const double &	r2,
		double &	potential
	)			[inline, virtual]

Implements glotzmc::Interaction.

gfloat glotzmc::CustomInteractionNew::GetOverlapCutoffSq	(	const Bead &	beadI,
		const Bead &	beadJ
	)			[inline, virtual]

Implements glotzmc::Interaction.

gfloat glotzmc::CustomInteractionNew::GetCutoffSq	(	const Bead &	beadI,
		const Bead &	beadJ
	)			[inline, virtual]

Implements glotzmc::Interaction.

gfloat glotzmc::CustomInteractionNew::GetMaxCutoff

(

)

[inline, virtual]

Implements glotzmc::Interaction.

void glotzmc::CustomInteractionNew::PrintLammpsEquivalent

(

std::ostream &

os

)

[virtual]

Print the equivalent command in lammps.

Reimplemented from glotzmc::Interaction.

void glotzmc::CustomInteractionNew::PrintRestartData

(

std::ostream &

os

)

[virtual]

Print restart information to a stream.

Implements glotzmc::Interaction.

CustomInteractionNew* glotzmc::CustomInteractionNew::Clone

(

)

[virtual]

Copy pointer constructor.

Implements glotzmc::Interaction.

void glotzmc::CustomInteractionNew::SetPotential	(	Potential *	,
		int
	)

Associates a potential function with a given key (int).

void glotzmc::CustomInteractionNew::SetPotential	(	int	,
		Potential *
	)

Associates a potential function with a given key (int).

void glotzmc::CustomInteractionNew::ComputeForce	(	MdBead &	beadI,
		MdBead &	beadJ,
		gfloat &	r2,
		gvector &	rij
	)			[inline, virtual]

Implements glotzmc::Interaction.

void glotzmc::CustomInteractionNew::ComputeShiftedForce	(	MdBead &	beadI,
		MdBead &	beadJ,
		gfloat &	r2,
		gvector &	rij
	)			[inline, virtual]

Implements glotzmc::Interaction.

void glotzmc::CustomInteractionNew::ComputePotential	(	const McBead &	,
		const McBead &	,
		const gfloat &	,
		gfloat &
	)			[inline, virtual]

Implements glotzmc::Interaction.

gfloat glotzmc::CustomInteractionNew::GetOverlapCutoffSq	(	const Bead &	,
		const Bead &
	)			[inline, virtual]

Implements glotzmc::Interaction.

gfloat glotzmc::CustomInteractionNew::GetCutoffSq	(	const Bead &	,
		const Bead &
	)			[inline, virtual]

Implements glotzmc::Interaction.

gfloat glotzmc::CustomInteractionNew::GetMaxCutoff

(

)

[inline, virtual]

Implements glotzmc::Interaction.

void glotzmc::CustomInteractionNew::PrintLammpsEquivalent

(

std::ostream &

)

[virtual]

Print the equivalent command in lammps.

Reimplemented from glotzmc::Interaction.

void glotzmc::CustomInteractionNew::PrintRestartData

(

std::ostream &

)

[virtual]

Print restart information to a stream.

Implements glotzmc::Interaction.

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Member Data Documentation

std::map<int, Potential*> glotzmc::CustomInteractionNew::mPotential [private]

Sparse array of potential functions.

std::map<int, double> glotzmc::CustomInteractionNew::mOverlapCutoffSq [private]

Sparse array of overlap cutoffs.

std::map<int, double> glotzmc::CustomInteractionNew::mCutoff [private]

Sparse array of cutoffs.

double glotzmc::CustomInteractionNew::mMaxCutoff [private]

Maximum cutoff over all potential functions.

std::map<int, Potential*> glotzmc::CustomInteractionNew::mPotential [private]

Sparse array of potential functions.

std::map<int, double> glotzmc::CustomInteractionNew::mOverlapCutoffSq [private]

Sparse array of overlap cutoffs.

std::map<int, double> glotzmc::CustomInteractionNew::mCutoff [private]

Sparse array of cutoffs.

gfloat glotzmc::CustomInteractionNew::mMaxCutoff [private]

Maximum cutoff over all potential functions.

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

• Glotzilla/src/glotzmc/trunk/SourceCode/CustomInteractionNew.h
• Glotzilla/src/glotzmc/trunk/SourceCode/MCBuilder.xcodeproj/CustomInteractionNew.h
• Glotzilla/src/glotzmc/trunk/SourceCode/CustomInteractionNew.cpp

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