glotzmd::SoftPotential Class Reference
[Molecular Dynamics]

implements a purely-repulsive inverse r12 potential More...

#include <SoftPotential.h>

Inheritance diagram for glotzmd::SoftPotential:

List of all members.

Public Member Functions
	SoftPotential ()
	Constructor.
	SoftPotential (glotz_flt)
	Constructor taking particle size.
	SoftPotential (const SoftPotential &)
	Copy Constructor.
virtual SoftPotential *	Clone ()
	Clone constructor.
virtual	~SoftPotential ()
	Destructor.
	_DeclareSerializable (SoftPotential)
void	Serialize (glotzutil::Archive &)
	Serialization function.
void	Initialize ()
void	ComputeForce (InteractingObject *const, InteractingObject *const, const glotz_vec &, const glotz_flt)
	Compute the force between two interacting objects.
void	ComputeShiftedForce (InteractingObject *const, InteractingObject *const, const glotz_vec &, const glotz_flt, const glotz_flt)
	Compute the force between two interacting objects where the interaction is shifted from the object surface.
void	SetEpsilon (const glotz_flt)
void	SetSigma (const glotz_flt)
void	SetCutoff (const glotz_flt)
glotz_flt	GetEpsilon () const
glotz_flt	GetSigma () const
glotz_flt	GetCutoff () const
	Gets the interaction cutoff.
glotz_flt	GetOverlapCutoff () const
	Gets the overlap cutoff.
glotz_flt	GetForceShift () const
glotz_flt	GetPotentialShift () const
Protected Attributes
glotz_flt	mEpsilon
glotz_flt	mSigma
glotz_flt	mCutoff
glotz_flt	mFshift
glotz_flt	mPshift
glotz_flt	mSigma12f
glotz_flt	mSigma12
glotz_flt	mCutoffSq

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Detailed Description

implements a purely-repulsive inverse r12 potential

Author:

Aaron Keys

In an MD simulation, we often want to capture excluded-volume interactions. However, due to the continuous nature of MD, hard potentials require specialized methods such as collision dynamics. The soft potential can capture many of the features of an excluded-voume system without the discontinuities.

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Constructor & Destructor Documentation

glotzmd::SoftPotential::SoftPotential

(

)

Constructor.

glotzmd::SoftPotential::SoftPotential

(

glotz_flt

epsilon

)

Constructor taking particle size.

glotzmd::SoftPotential::SoftPotential

(

const SoftPotential &

rhs

)

Copy Constructor.

virtual glotzmd::SoftPotential::~SoftPotential

(

)

[inline, virtual]

Destructor.

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Member Function Documentation

SoftPotential * glotzmd::SoftPotential::Clone

(

)

[virtual]

Clone constructor.

Reimplemented from glotzmd::Potential.

glotzmd::SoftPotential::_DeclareSerializable

(

SoftPotential

)

void glotzmd::SoftPotential::Serialize

(

glotzutil::Archive &

ar

)

[virtual]

Serialization function.

Reimplemented from glotzmd::Potential.

void glotzmd::SoftPotential::Initialize

(

)

void glotzmd::SoftPotential::ComputeForce	(	InteractingObject * const	obj1,
		InteractingObject * const	obj2,
		const glotz_vec &	rij,
		const	glotz_flt
	)			[inline, virtual]

Compute the force between two interacting objects.

Parameters:

	obj1	is a pointer to one object
	obj2	is a pointer to another object
	rij	is the vector connecting the two objects
	r2	is the squared distance between the two objects

Implements glotzmd::Potential.

void glotzmd::SoftPotential::ComputeShiftedForce	(	InteractingObject * const	obj1,
		InteractingObject * const	obj2,
		const glotz_vec &	rij,
		const	glotz_flt,
		const	glotz_flt
	)			[inline, virtual]

Compute the force between two interacting objects where the interaction is shifted from the object surface.

Parameters:

	obj1	is a pointer to one object
	obj2	is a pointer to another object
	rij	is the vector connecting the two objects
	r2	is the squared distance between the two objects
	shift	is the contribution of the shift to the distance between objects

Implements glotzmd::Potential.

void glotzmd::SoftPotential::SetEpsilon

(

const

glotz_flt

)

void glotzmd::SoftPotential::SetSigma

(

const

glotz_flt

)

void glotzmd::SoftPotential::SetCutoff

(

const

glotz_flt

)

glotz_flt glotzmd::SoftPotential::GetEpsilon

(

)

const

glotz_flt glotzmd::SoftPotential::GetSigma

(

)

const

glotz_flt glotzmd::SoftPotential::GetCutoff

(

)

const [virtual]

Gets the interaction cutoff.

Returns:

the potential cutoff

Note:

if no cutoff is defined by the inherited potential default the cutoff is 1e6

Reimplemented from glotzmd::Potential.

glotz_flt glotzmd::SoftPotential::GetOverlapCutoff

(

)

const [virtual]

Gets the overlap cutoff.

This function is used in interpolation

Returns:

the overlap cutoff

Note:

if no overlap cutoff is defined, will return 0.0.

Reimplemented from glotzmd::Potential.

glotz_flt glotzmd::SoftPotential::GetForceShift

(

)

const

glotz_flt glotzmd::SoftPotential::GetPotentialShift

(

)

const

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Member Data Documentation

glotz_flt glotzmd::SoftPotential::mEpsilon [protected]

glotz_flt glotzmd::SoftPotential::mSigma [protected]

glotz_flt glotzmd::SoftPotential::mCutoff [protected]

glotz_flt glotzmd::SoftPotential::mFshift [protected]

glotz_flt glotzmd::SoftPotential::mPshift [protected]

glotz_flt glotzmd::SoftPotential::mSigma12f [protected]

glotz_flt glotzmd::SoftPotential::mSigma12 [protected]

glotz_flt glotzmd::SoftPotential::mCutoffSq [protected]

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

• Glotzilla/src/glotzmd/trunk/SourceCode/SoftPotential.h
• Glotzilla/src/glotzmd/trunk/SourceCode/SoftPotential.cpp

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