OutOfPlaneSite Class Reference

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

Inheritance diagram for OutOfPlaneSite:

Public Member Functions
def	getWeight12
	getWeight12(OutOfPlaneSite self) -> double
def	getWeight13
	getWeight13(OutOfPlaneSite self) -> double
def	getWeightCross
	getWeightCross(OutOfPlaneSite self) -> double
def	__init__
	init(OpenMM::OutOfPlaneSite self, int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross) -> OutOfPlaneSite init(OpenMM::OutOfPlaneSite self, OutOfPlaneSite other) -> OutOfPlaneSite
def	__del__
	del(OpenMM::OutOfPlaneSite 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 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

def __init__	(		self,
			args
	)

init(OpenMM::OutOfPlaneSite self, int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross) -> OutOfPlaneSite init(OpenMM::OutOfPlaneSite self, OutOfPlaneSite other) -> OutOfPlaneSite

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

def __del__

(

self

)

del(OpenMM::OutOfPlaneSite self)

Member Function Documentation

def getWeight12

(

self

)

getWeight12(OutOfPlaneSite self) -> double

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

def getWeight13

(

self

)

getWeight13(OutOfPlaneSite self) -> double

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

def getWeightCross

(

self

)

getWeightCross(OutOfPlaneSite self) -> double

Get the weight factor for the cross product.

Member Data Documentation

this

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

• openmm.py