VashishtaThreeParticleForce Class Reference

The VashishtaThreeParticleForce class defines the interaction between three particles in the Vashishta-Kalia-Rino-Ebbsjø potential. More...

#include <vashishtathreeparticleforce.h>

Inheritance diagram for VashishtaThreeParticleForce:

Collaboration diagram for VashishtaThreeParticleForce:

Public Member Functions
	VashishtaThreeParticleForce ()
void	calculateAndApplyForce (Atom *atom1, Atom *atom2, Atom *atom3)
void	calculateAndApplyForce (Atom *atom1, Atom *atom2, Atom *atom3, const Vector3 &atom2Offset, const Vector3 &atom3Offset)
void	setMapForAllPermutations (map< vector< int >, double > &theMap, const vector< int > values, double value)
void	setMapForAllPermutationsStep2 (map< vector< int >, double > &theMap, const vector< int > &v, const int start, const int n, double value)
void	setMapForAllPermutationsStep2 (map< vector< int >, int > &theMap, const vector< int > &v, const int start, const int n, double value)
void	setMapForAllPermutations (map< vector< int >, int > &theMap, const vector< int > values, double value)
void	setMapForAllPermutationsStep2 (vec &theMap, int v[], const int start, double value)
void	setMapForAllPermutations (vec &theMap, int values[], double value)
int	comboHash (int v[])
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)

Protected Member Functions
double	force (double Bijk, double drij, double dfdrij, double drik, double dfdrik, double p, double f, double dtheta, double dpdtheta)

Protected Attributes
vec	m_B
vec	m_cosThetaBar
vec	m_r0
vec	m_centerAtom
Vector3	rij
Vector3	rik
Atom *	atoms [3]
Vector3	atomPosition [3]
int	nParticleTypes

Detailed Description

The VashishtaThreeParticleForce class defines the interaction between three particles in the Vashishta-Kalia-Rino-Ebbsjø potential.

Constructor & Destructor Documentation

VashishtaThreeParticleForce::VashishtaThreeParticleForce

(

)

Member Function Documentation

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

virtual

Implements ThreeParticleForce.

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

virtual

Implements ThreeParticleForce.

int VashishtaThreeParticleForce::comboHash

(

int

v[])

double VashishtaThreeParticleForce::force ( double  Bijk, double  drij, double  dfdrij, double  drik, double  dfdrik, double  p, double  f, double  dtheta, double  dpdtheta  )

protected

void VashishtaThreeParticleForce::setMapForAllPermutations	(	map< vector< int >, double > &	theMap,
		const vector< int >	values,
		double	value
	)

void VashishtaThreeParticleForce::setMapForAllPermutations	(	map< vector< int >, int > &	theMap,
		const vector< int >	values,
		double	value
	)

void VashishtaThreeParticleForce::setMapForAllPermutations	(	vec &	theMap,
		int	values[],
		double	value
	)

void VashishtaThreeParticleForce::setMapForAllPermutationsStep2	(	map< vector< int >, double > &	theMap,
		const vector< int > &	v,
		const int	start,
		const int	n,
		double	value
	)

void VashishtaThreeParticleForce::setMapForAllPermutationsStep2	(	map< vector< int >, int > &	theMap,
		const vector< int > &	v,
		const int	start,
		const int	n,
		double	value
	)

void VashishtaThreeParticleForce::setMapForAllPermutationsStep2	(	vec &	theMap,
		int	v[],
		const int	start,
		double	value
	)

Member Data Documentation

Vector3 VashishtaThreeParticleForce::atomPosition[3]

protected

Atom* VashishtaThreeParticleForce::atoms[3]

protected

vec VashishtaThreeParticleForce::m_B

protected

vec VashishtaThreeParticleForce::m_centerAtom

protected

vec VashishtaThreeParticleForce::m_cosThetaBar

protected

vec VashishtaThreeParticleForce::m_r0

protected

int VashishtaThreeParticleForce::nParticleTypes

protected

Vector3 VashishtaThreeParticleForce::rij

protected

Vector3 VashishtaThreeParticleForce::rik

protected

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