OutOfPlaneSite Class Reference

This is a VirtualSite that computes the particle location based on three other particles' locations. More...

#include <VirtualSite.h>

Inheritance diagram for OutOfPlaneSite:

Public Member Functions
	OutOfPlaneSite (int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross)
	Create a new OutOfPlaneSite virtual site.
double	getWeight12 () const
	Get the weight factor for the vector from particle1 to particle2.
double	getWeight13 () const
	Get the weight factor for the vector from particle1 to particle3.
double	getWeightCross () const
	Get the weight factor for the cross product.
Public Member Functions inherited from VirtualSite
virtual	~VirtualSite ()
int	getNumParticles () const
	Get the number of particles this virtual site depends on.
int	getParticle (int particle) const
	Get the index of a particle this virtual site depends on.

Additional Inherited Members
Protected Member Functions inherited from VirtualSite
	VirtualSite ()
void	setParticles (const std::vector< int > &particleIndices)

Detailed Description

This is a VirtualSite that computes the particle location based on three other particles' locations.

If r₁ is the location of particle 1, r₁₂ is the vector from particle 1 to particle 2, and r₁₃ is the vector from particle 1 to particle 3, then the virtual site location is given by

r₁ + w₁₂r₁₂ + w₁₃r₁₃ + w_cross(r₁₂ x r₁₃)

The three weight factors are user-specified. This allows the virtual site location to be out of the plane of the three particles.

Constructor & Destructor Documentation

OutOfPlaneSite	(	int	particle1,
		int	particle2,
		int	particle3,
		double	weight12,
		double	weight13,
		double	weightCross
	)

Create a new OutOfPlaneSite virtual site.

Parameters

particle1	the index of the first particle
particle2	the index of the second particle
particle3	the index of the third particle
weight12	the weight factor for the vector from particle1 to particle2
weight13	the weight factor for the vector from particle1 to particle3
weightCross	the weight factor for the cross product

Member Function Documentation

double getWeight12

(

)

const

Get the weight factor for the vector from particle1 to particle2.

double getWeight13

(

)

const

Get the weight factor for the vector from particle1 to particle3.

double getWeightCross

(

)

const

Get the weight factor for the cross product.

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

• VirtualSite.h