Package ffx.openmm

Class Integrator

java.lang.Object

ffx.openmm.Integrator

Direct Known Subclasses:

CustomIntegrator, LangevinMiddleIntegrator, VerletIntegrator

public abstract class Integrator
extends Object

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.

Field Summary

Fields

Modifier and Type	Field	Description
protected com.sun.jna.ptr.PointerByReference	pointer	OpenMM Integrator pointer.

Constructor Summary

Constructors

Constructor	Description
Integrator()	Constructor.

Method Summary

Modifier and Type	Method	Description
void	destroy()	This method will be called by subclasses when the integrator is destroyed.
com.sun.jna.ptr.PointerByReference	getPointer()	Get the OpenMM Integrator pointer.
void	setConstraintTolerance(double tolerance)	Set the tolerance within which constraints must be satisfied during the simulation.
void	setPointer(com.sun.jna.ptr.PointerByReference pointer)	Set the OpenMM Integrator pointer.
void	step(int steps)	Integrate the system forward in time by the specified number of time steps.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Details

pointer

protected com.sun.jna.ptr.PointerByReference pointer

OpenMM Integrator pointer.

Constructor Details

Integrator

public Integrator()

Constructor.

Method Details

setPointer

public void setPointer(com.sun.jna.ptr.PointerByReference pointer)

Set the OpenMM Integrator pointer.

Parameters:

pointer - The OpenMM Integrator pointer.

getPointer

public com.sun.jna.ptr.PointerByReference getPointer()

Get the OpenMM Integrator pointer.

Returns:

The OpenMM Integrator pointer.

step

public void step(int steps)

Integrate the system forward in time by the specified number of time steps.

Parameters:

steps - The number of steps to take.

setConstraintTolerance

public void setConstraintTolerance(double tolerance)

Set the tolerance within which constraints must be satisfied during the simulation. The default value is 1e-5 nm.

Parameters:

tolerance - The tolerance within which constraints must be satisfied.

destroy

public void destroy()

This method will be called by subclasses when the integrator is destroyed.