glotzmd::TwelveSixLjPotential Class Reference
[Molecular Dynamics]

implements the famous 12-6 Lennard-Jones (LJ) potential More...

#include <TwelveSixLjPotential.h>

Inheritance diagram for glotzmd::TwelveSixLjPotential:

List of all members.

Public Member Functions
	TwelveSixLjPotential ()
	TwelveSixLjPotential (glotz_flt)
	TwelveSixLjPotential (const TwelveSixLjPotential &)
virtual TwelveSixLjPotential *	Clone ()
	Clone constructor.
virtual	~TwelveSixLjPotential ()
	_DeclareSerializable (TwelveSixLjPotential)
void	Serialize (glotzutil::Archive &)
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	mSigma6f
glotz_flt	mSigma12f
glotz_flt	mSigma6
glotz_flt	mSigma12
glotz_flt	mCutoffSq

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Detailed Description

implements the famous 12-6 Lennard-Jones (LJ) potential

Author:

Aaron Keys

Tony Sheh

The Lennard-Jones potential (LJ) is used to model the excluded volume interactions and van der Waals interaction attraction of neutral atoms. For computational efficiency, the potential is truncated and shifted to zero using the following formula:

For more information, see http://matdl.org/matdlwiki/index.php/softmatter:Lennard-Jones_Potential

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Constructor & Destructor Documentation

glotzmd::TwelveSixLjPotential::TwelveSixLjPotential

(

)

glotzmd::TwelveSixLjPotential::TwelveSixLjPotential

(

glotz_flt

epsilon

)

glotzmd::TwelveSixLjPotential::TwelveSixLjPotential

(

const TwelveSixLjPotential &

rhs

)

virtual glotzmd::TwelveSixLjPotential::~TwelveSixLjPotential

(

)

[inline, virtual]

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Member Function Documentation

TwelveSixLjPotential * glotzmd::TwelveSixLjPotential::Clone

(

)

[virtual]

Clone constructor.

Reimplemented from glotzmd::Potential.

Reimplemented in glotzmd::WcaPotential.

glotzmd::TwelveSixLjPotential::_DeclareSerializable

(

TwelveSixLjPotential

)

void glotzmd::TwelveSixLjPotential::Serialize

(

glotzutil::Archive &

ar

)

[virtual]

Reimplemented from glotzmd::Potential.

void glotzmd::TwelveSixLjPotential::Initialize

(

)

void glotzmd::TwelveSixLjPotential::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::TwelveSixLjPotential::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::TwelveSixLjPotential::SetEpsilon

(

const

glotz_flt

)

void glotzmd::TwelveSixLjPotential::SetSigma

(

const

glotz_flt

)

Reimplemented in glotzmd::WcaPotential.

void glotzmd::TwelveSixLjPotential::SetCutoff

(

const

glotz_flt

)

Reimplemented in glotzmd::WcaPotential.

glotz_flt glotzmd::TwelveSixLjPotential::GetEpsilon

(

)

const

glotz_flt glotzmd::TwelveSixLjPotential::GetSigma

(

)

const

glotz_flt glotzmd::TwelveSixLjPotential::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::TwelveSixLjPotential::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::TwelveSixLjPotential::GetForceShift

(

)

const

glotz_flt glotzmd::TwelveSixLjPotential::GetPotentialShift

(

)

const

---

Member Data Documentation

glotz_flt glotzmd::TwelveSixLjPotential::mEpsilon [protected]

glotz_flt glotzmd::TwelveSixLjPotential::mSigma [protected]

glotz_flt glotzmd::TwelveSixLjPotential::mCutoff [protected]

glotz_flt glotzmd::TwelveSixLjPotential::mFshift [protected]

glotz_flt glotzmd::TwelveSixLjPotential::mPshift [protected]

glotz_flt glotzmd::TwelveSixLjPotential::mSigma6f [protected]

glotz_flt glotzmd::TwelveSixLjPotential::mSigma12f [protected]

glotz_flt glotzmd::TwelveSixLjPotential::mSigma6 [protected]

glotz_flt glotzmd::TwelveSixLjPotential::mSigma12 [protected]

glotz_flt glotzmd::TwelveSixLjPotential::mCutoffSq [protected]

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

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

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