Integrator Class Reference

An Integrator defines a method for simulating a System by integrating the equations of motion. More...

Inheritance diagram for Integrator:

Public Member Functions
def	__init__
def	__del__
	del(OpenMM::Integrator self)
def	getStepSize
	getStepSize(Integrator self) -> double
def	setStepSize
	setStepSize(Integrator self, double size)
def	getConstraintTolerance
	getConstraintTolerance(Integrator self) -> double
def	setConstraintTolerance
	setConstraintTolerance(Integrator self, double tol)
def	step
	step(Integrator self, int steps)

Detailed Description

An Integrator defines a method for simulating a System by integrating the equations of motion.

This is an abstract class. Subclasses define particular integration methods.

Each Integrator object is bound to a particular Context which it integrates. This connection is specified by passing the Integrator as an argument to the constructor of the Context.

Constructor & Destructor Documentation

def __init__	(		self,
			args,
			kwargs
	)

def __del__

(

self

)

del(OpenMM::Integrator self)

Member Function Documentation

def getConstraintTolerance

(

self

)

getConstraintTolerance(Integrator self) -> double

Get the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.

def getStepSize

(

self

)

getStepSize(Integrator self) -> double

Get the size of each time step, in picoseconds. If this integrator uses variable time steps, the size of the most recent step is returned.

def setConstraintTolerance	(		self,
			args
	)

setConstraintTolerance(Integrator self, double tol)

Set the distance tolerance within which constraints are maintained, as a fraction of the constrained distance.

def setStepSize	(		self,
			args
	)

setStepSize(Integrator self, double size)

Set the size of each time step, in picoseconds. If this integrator uses variable time steps, the effect of calling this method is undefined, and it may simply be ignored.

Parameters

size	the step size, measured in ps

def step	(		self,
			args
	)

step(Integrator self, int steps)

Advance a simulation through time by taking a series of time steps.

Parameters

steps

the number of time steps to take

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

• openmm.py