HarmonicAngleForce Class Reference

This class implements an interaction between groups of three particles that varies harmonically with the angle between them. More...

Inheritance diagram for HarmonicAngleForce:

Public Member Functions
def	getNumAngles
	getNumAngles(HarmonicAngleForce self) -> int
def	addAngle
	addAngle(HarmonicAngleForce self, int particle1, int particle2, int particle3, double angle, double k) -> int
def	getAngleParameters
	getAngleParameters(HarmonicAngleForce self, int index)
def	setAngleParameters
	setAngleParameters(HarmonicAngleForce self, int index, int particle1, int particle2, int particle3, double angle, double k)
def	updateParametersInContext
	updateParametersInContext(HarmonicAngleForce self, Context context)
def	__init__
	init(OpenMM::HarmonicAngleForce self) -> HarmonicAngleForce init(OpenMM::HarmonicAngleForce self, HarmonicAngleForce other) -> HarmonicAngleForce
def	__del__
	del(OpenMM::HarmonicAngleForce self)
Public Member Functions inherited from Force
def	__init__
def	__del__
	del(OpenMM::Force self)
def	getForceGroup
	getForceGroup(Force self) -> int
def	setForceGroup
	setForceGroup(Force self, int group)
def	__copy__
def	__deepcopy__

Public Attributes
	this

Detailed Description

This class implements an interaction between groups of three particles that varies harmonically with the angle between them.

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

Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

init(OpenMM::HarmonicAngleForce self) -> HarmonicAngleForce init(OpenMM::HarmonicAngleForce self, HarmonicAngleForce other) -> HarmonicAngleForce

Create a HarmonicAngleForce.

def __del__

(

self

)

del(OpenMM::HarmonicAngleForce self)

Member Function Documentation

def addAngle	(		self,
			args
	)

addAngle(HarmonicAngleForce self, int particle1, int particle2, int particle3, double angle, double k) -> int

Add an angle term to the force field.

Parameters

particle1	the index of the first particle forming the angle
particle2	the index of the second particle forming the angle
particle3	the index of the third particle forming the angle
angle	the equilibrium angle, measured in radians
k	the harmonic force constant for the angle, measured in kJ/mol/radian^2

def getAngleParameters	(		self,
			args
	)

getAngleParameters(HarmonicAngleForce self, int index)

Get the force field parameters for an angle term.

Parameters

index	the index of the angle for which to get parameters
particle1	the index of the first particle forming the angle
particle2	the index of the second particle forming the angle
particle3	the index of the third particle forming the angle
angle	the equilibrium angle, measured in radians
k	the harmonic force constant for the angle, measured in kJ/mol/radian^2

def getNumAngles

(

self

)

getNumAngles(HarmonicAngleForce self) -> int

Get the number of harmonic bond angle terms in the potential function

def setAngleParameters	(		self,
			args
	)

setAngleParameters(HarmonicAngleForce self, int index, int particle1, int particle2, int particle3, double angle, double k)

Set the force field parameters for an angle term.

Parameters

index	the index of the angle for which to set parameters
particle1	the index of the first particle forming the angle
particle2	the index of the second particle forming the angle
particle3	the index of the third particle forming the angle
angle	the equilibrium angle, measured in radians
k	the harmonic force constant for the angle, measured in kJ/mol/radian^2

def updateParametersInContext	(		self,
			args
	)

updateParametersInContext(HarmonicAngleForce self, Context context)

Update the per-angle 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 setAngleParameters() to modify this object's parameters, then call updateParametersInState() to copy them over to the Context.

The only information this method updates is the values of per-angle parameters. The set of particles involved in a angle cannot be changed, nor can new angles be added.

Member Data Documentation

this

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

• openmm.py