FannThreeParticleForce Class Reference

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

#include <fannthreeparticleforce.h>

Inheritance diagram for FannThreeParticleForce:

Collaboration diagram for FannThreeParticleForce:

Public Member Functions
	FannThreeParticleForce ()
void	loadNetwork (const std::string &fileName, const std::string &boundsFilename, double minDistance=0.0)
void	calculateAndApplyForce (Atom *atom1, Atom *atom2, Atom *atom3)
void	calculateAndApplyForce (Atom *atom1, Atom *atom2, Atom *atom3, const Vector3 &atom2Offset, const Vector3 &atom3Offset)
Public Member Functions inherited from ThreeParticleForce
	ThreeParticleForce ()
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 FannThreeParticleForce class loads a pre-trained FANN network and uses this to calculate three-particle forces between a given set of atoms.

Constructor & Destructor Documentation

FannThreeParticleForce::FannThreeParticleForce

(

)

Member Function Documentation

void FannThreeParticleForce::calculateAndApplyForce ( Atom *  atom1, Atom *  atom2, Atom *  atom3  )

virtual

Implements ThreeParticleForce.

void FannThreeParticleForce::calculateAndApplyForce ( Atom *  atom1, Atom *  atom2, Atom *  atom3, const Vector3 &  atom2Offset, const Vector3 &  atom3Offset  )

virtual

Implements ThreeParticleForce.

void FannThreeParticleForce::loadNetwork	(	const std::string &	fileName,
		const std::string &	boundsFilename,
		double	minDistance = 0.0
	)

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

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