ThreeParticleAverageSite Class Reference

This is a VirtualSite that computes the particle location as a weighted average of three other particle's locations. More...

Inheritance diagram for ThreeParticleAverageSite:

Public Member Functions
def	getWeight
	getWeight(ThreeParticleAverageSite self, int particle) -> double
def	__init__
	init(OpenMM::ThreeParticleAverageSite self, int particle1, int particle2, int particle3, double weight1, double weight2, double weight3) -> ThreeParticleAverageSite init(OpenMM::ThreeParticleAverageSite self, ThreeParticleAverageSite other) -> ThreeParticleAverageSite
def	__del__
	del(OpenMM::ThreeParticleAverageSite self)
Public Member Functions inherited from VirtualSite
def	__init__
def	__del__
	del(OpenMM::VirtualSite self)
def	getNumParticles
	getNumParticles(VirtualSite self) -> int
def	getParticle
	getParticle(VirtualSite self, int particle) -> int

Public Attributes
	this

Detailed Description

This is a VirtualSite that computes the particle location as a weighted average of three other particle's locations.

Assuming the weights add up to 1, this means the virtual site is in the plane of the three particles.

Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

init(OpenMM::ThreeParticleAverageSite self, int particle1, int particle2, int particle3, double weight1, double weight2, double weight3) -> ThreeParticleAverageSite init(OpenMM::ThreeParticleAverageSite self, ThreeParticleAverageSite other) -> ThreeParticleAverageSite

Create a new ThreeParticleAverageSite virtual site. Normally the weights should add up to 1, although this is not strictly required.

Parameters

particle1	the index of the first particle
particle2	the index of the second particle
particle3	the index of the third particle
weight1	the weight factor (between 0 and 1) for the first particle
weight2	the weight factor (between 0 and 1) for the second particle
weight2	the weight factor (between 0 and 1) for the third particle

def __del__

(

self

)

del(OpenMM::ThreeParticleAverageSite self)

Member Function Documentation

def getWeight	(		self,
			args
	)

getWeight(ThreeParticleAverageSite self, int particle) -> double

Get the weight factor used for a particle this virtual site depends on.

Parameters

particle

the particle to get (between 0 and getNumParticles())

Member Data Documentation

this

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

• openmm.py