AmoebaWcaDispersionForce Class Reference

This class implements a nonbonded interaction between pairs of particles typically used along with AmoebaGeneralizedKirkwoodForce as part of an implicit solvent model. More...

Inheritance diagram for AmoebaWcaDispersionForce:

List of all members.

Public Member Functions
def	getNumParticles
	getNumParticles(self) -> int
def	setParticleParameters
	Set the force field parameters for a WCA dispersion particle.
def	getParticleParameters
	Get the force field parameters for a WCA dispersion particle.
def	addParticle
	addParticle(self, radius, epsilon) -> int
def	updateParametersInContext
	Update the per-particle parameters in a Context to match those stored in this Force object.
def	getEpso
	getEpso(self) -> double
def	getEpsh
	getEpsh(self) -> double
def	getRmino
	getRmino(self) -> double
def	getRminh
	getRminh(self) -> double
def	getAwater
	getAwater(self) -> double
def	getShctd
	getShctd(self) -> double
def	getDispoff
	getDispoff(self) -> double
def	getSlevy
	getSlevy(self) -> double
def	setEpso
def	setEpsh
def	setRmino
def	setRminh
def	setAwater
def	setShctd
def	setDispoff
def	setSlevy
def	usesPeriodicBoundaryConditions
	usesPeriodicBoundaryConditions(self) -> bool
def	__init__
	__init__(self) -> AmoebaWcaDispersionForce __init__(self, other) -> AmoebaWcaDispersionForce
Public Attributes
	this

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Detailed Description

This class implements a nonbonded interaction between pairs of particles typically used along with AmoebaGeneralizedKirkwoodForce as part of an implicit solvent model.

To use it, create an AmoebaWcaDispersionForce object then call addParticle() once for each particle. After a particle has been added, you can modify its force field parameters by calling setParticleParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext().

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Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

__init__(self) -> AmoebaWcaDispersionForce __init__(self, other) -> AmoebaWcaDispersionForce

Create an AmoebaWcaDispersionForce.

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Member Function Documentation

def addParticle	(		self,
			radius,
			epsilon
	)

addParticle(self, radius, epsilon) -> int

Set the force field parameters for a WCA dispersion particle.

Parameters:

radius	(double) radius
epsilon	(double) epsilon

Returns:

(int) index of added particle

def getAwater

(

self

)

getAwater(self) -> double

def getDispoff

(

self

)

getDispoff(self) -> double

def getEpsh

(

self

)

getEpsh(self) -> double

def getEpso

(

self

)

getEpso(self) -> double

def getNumParticles

(

self

)

getNumParticles(self) -> int

Get the number of particles

def getParticleParameters	(		self,
			particleIndex
	)

Get the force field parameters for a WCA dispersion particle.

Parameters:

particleIndex

(int) the particle index

Returns:

(double) radius

(double) epsilon

def getRminh

(

self

)

getRminh(self) -> double

def getRmino

(

self

)

getRmino(self) -> double

def getShctd

(

self

)

getShctd(self) -> double

def getSlevy

(

self

)

getSlevy(self) -> double

def setAwater	(		self,
			inputValue
	)

def setDispoff	(		self,
			inputValue
	)

def setEpsh	(		self,
			inputValue
	)

def setEpso	(		self,
			inputValue
	)

def setParticleParameters	(		self,
			particleIndex,
			radius,
			epsilon
	)

Set the force field parameters for a WCA dispersion particle.

Parameters:

particleIndex	(int) the particle index
radius	(double) radius
epsilon	(double) epsilon

def setRminh	(		self,
			inputValue
	)

def setRmino	(		self,
			inputValue
	)

def setShctd	(		self,
			inputValue
	)

def setSlevy	(		self,
			inputValue
	)

def updateParametersInContext	(		self,
			context
	)

Update the per-particle parameters in a Context to match those stored in this Force object.

This method provides an efficient method to update certain parameters in an existing Context without needing to reinitialize it. Simply call setParticleParameters() to modify this object's parameters, then call updateParametersInContext() to copy them over to the Context.

The only information this method updates is the values of per-particle parameters. All other aspects of the Force are unaffected and can only be changed by reinitializing the Context.

def usesPeriodicBoundaryConditions

(

self

)

usesPeriodicBoundaryConditions(self) -> bool

Returns whether or not this force makes use of periodic boundary conditions.

Returns:

(bool) true if nonbondedMethod uses PBC and false otherwise

Reimplemented from Force.

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Member Data Documentation

this

Reimplemented from Force.

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

• openmm.py