OutOfPlaneSite Class Reference

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

Inheritance diagram for OutOfPlaneSite:

List of all members.

Public Member Functions
def	getWeight12
	getWeight12(self) -> double
def	getWeight13
	getWeight13(self) -> double
def	getWeightCross
	getWeightCross(self) -> double
def	__init__
	__init__(self, particle1, particle2, particle3, weight12, weight13, weightCross) -> OutOfPlaneSite __init__(self, other) -> OutOfPlaneSite
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__(self, particle1, particle2, particle3, weight12, weight13, weightCross) -> OutOfPlaneSite __init__(self, other) -> OutOfPlaneSite

Create a new OutOfPlaneSite virtual site.

Parameters:

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

---

Member Function Documentation

def getWeight12

(

self

)

getWeight12(self) -> double

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

def getWeight13

(

self

)

getWeight13(self) -> double

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

def getWeightCross

(

self

)

getWeightCross(self) -> double

Get the weight factor for the cross product.

---

Member Data Documentation

this

---

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

• openmm.py