AmoebaPiTorsionForce Class Reference

This class implements the Amoeba pi-torsion interaction. More...

Inheritance diagram for AmoebaPiTorsionForce:

List of all members.

Public Member Functions
def	getNumPiTorsions
	getNumPiTorsions(self) -> int
def	addPiTorsion
	addPiTorsion(self, particle1, particle2, particle3, particle4, particle5, particle6, k) -> int
def	getPiTorsionParameters
	Get the force field parameters for a torsion term.
def	setPiTorsionParameters
	Set the force field parameters for a pi torsion term.
def	updateParametersInContext
	Update the per-torsion parameters in a Context to match those stored in this Force object.
def	usesPeriodicBoundaryConditions
	usesPeriodicBoundaryConditions(self) -> bool
def	__init__
	__init__(self) -> AmoebaPiTorsionForce __init__(self, other) -> AmoebaPiTorsionForce
Public Attributes
	this

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Detailed Description

This class implements the Amoeba pi-torsion interaction.

To use it, create an AmoebaPiTorsionForce object then call addPiTorsion() once for each torsion. After a torsion has been added, you can modify its force field parameters by calling setPiTorsionParameters(). 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) -> AmoebaPiTorsionForce __init__(self, other) -> AmoebaPiTorsionForce

Create an AmoebaPiTorsionForce.

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Member Function Documentation

def addPiTorsion	(		self,
			particle1,
			particle2,
			particle3,
			particle4,
			particle5,
			particle6,
			k
	)

addPiTorsion(self, particle1, particle2, particle3, particle4, particle5, particle6, k) -> int

Add a torsion term to the force field.

Parameters:

particle1	(int) the index of the first particle connected by the torsion
particle2	(int) the index of the second particle connected by the torsion
particle3	(int) the index of the third particle connected by the torsion
particle4	(int) the index of the fourth particle connected by the torsion
particle5	(int) the index of the fifth particle connected by the torsion
particle6	(int) the index of the sixth particle connected by the torsion
k	(double) the force constant for the torsion

Returns:

(int) the index of the torsion that was added

def getNumPiTorsions

(

self

)

getNumPiTorsions(self) -> int

Get the number of pi torsion terms in the potential function

def getPiTorsionParameters	(		self,
			index
	)

Get the force field parameters for a torsion term.

Parameters:

index

(int) the index of the torsion for which to get parameters

Returns:

(int) the index of the first particle connected by the torsion

(int) the index of the second particle connected by the torsion

(int) the index of the third particle connected by the torsion

(int) the index of the fourth particle connected by the torsion

(int) the index of the fifth particle connected by the torsion

(int) the index of the sixth particle connected by the torsion

(double) the force constant for the torsion

def setPiTorsionParameters	(		self,
			index,
			particle1,
			particle2,
			particle3,
			particle4,
			particle5,
			particle6,
			k
	)

Set the force field parameters for a pi torsion term.

Parameters:

index	(int) the index of the torsion for which to set parameters
particle1	(int) the index of the first particle connected by the torsion
particle2	(int) the index of the second particle connected by the torsion
particle3	(int) the index of the third particle connected by the torsion
particle4	(int) the index of the fourth particle connected by the torsion
particle5	(int) the index of the fifth particle connected by the torsion
particle6	(int) the index of the sixth particle connected by the torsion
k	(double) the force constant for the torsion

def updateParametersInContext	(		self,
			context
	)

Update the per-torsion 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 setPiTorsionParameters() 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-torsion parameters. The set of particles involved in a torsion cannot be changed, nor can new torsions be added.

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