The FannTwoParticleForce class loads a pre-trained FANN network and uses this to calculate two-particle forces between a given set of atoms. More...

Inheritance diagram for FannTwoParticleForce:

Collaboration diagram for FannTwoParticleForce:

Public Member Functions
	FannTwoParticleForce ()

void	addNetwork (const AtomType &atomType1, const AtomType &atomType2, const std::string &fileName, const std::string &boundsFilename)

virtual void	calculateAndApplyForce (Atom atom1, Atom atom2)

virtual void	calculateAndApplyForce (Atom atom1, Atom atom2, const Vector3 &atom2Offset)

Public Member Functions inherited from TwoParticleForce
	TwoParticleForce ()

void	setNewtonsThirdLawEnabled (bool enable)

bool	isNewtonsThirdLawEnabled ()

void	setCalculatePressureEnabled (bool enable)

bool	isCalculatePressureEnabled ()

void	setCalculatePotentialEnabled (bool enable)

bool	isCalculatePotentialEnabled ()

double	cutoffRadius () const

void	setCutoffRadius (double cutoffRadius)

Detailed Description

The FannTwoParticleForce class loads a pre-trained FANN network and uses this to calculate two-particle forces between a given set of atoms.

Constructor & Destructor Documentation

FannTwoParticleForce::FannTwoParticleForce ( )

void FannTwoParticleForce::addNetwork	(	const AtomType &	atomType1,
		const AtomType &	atomType2,
		const std::string &	fileName,
		const std::string &	boundsFilename
	)

void FannTwoParticleForce::calculateAndApplyForce	(	Atom *	atom1,
		Atom *	atom2
	)

virtual

Reimplemented from TwoParticleForce.

void FannTwoParticleForce::calculateAndApplyForce	(	Atom *	atom1,
		Atom *	atom2,
		const Vector3 &	atom2Offset
	)

virtual

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

/home/svenni/Dropbox/projects/programming/emdee/emdee/src/libs/force/fanntwoparticleforce.h
/home/svenni/Dropbox/projects/programming/emdee/emdee/src/libs/force/fanntwoparticleforce.cpp