Package ffx.potential.openmm

Interface OpenMMPotential

All Known Implementing Classes:

OpenMMDualTopologyEnergy, OpenMMEnergy

public interface OpenMMPotential

An interface for classes that provide an OpenMM potential energy implementation.

Method Summary

Modifier and Type	Method	Description
OpenMMContext	getContext()	Returns the Context instance.
OpenMMState	getOpenMMState(int mask)	Create an immutable OpenMM State.
OpenMMSystem	getSystem()	Get a reference to the System instance.
boolean	setActiveAtoms()	Update active atoms.
void	updateContext(String integratorName, double timeStep, double temperature, boolean forceCreation)	Update the OpenMM Context.
void	updateParameters(Atom[] atoms)	Update parameters if the Use flags and/or Lambda value has changed.

Method Details

getContext

OpenMMContext getContext()

Returns the Context instance.

Returns:

context

updateContext

void updateContext(String integratorName,
 double timeStep,
 double temperature,
 boolean forceCreation)

Update the OpenMM Context.

Parameters:

integratorName - Integrator to use.

timeStep - Time step.

temperature - Temperature (K).

forceCreation - Force a new Context to be created, even if the existing one matches the request.

getOpenMMState

OpenMMState getOpenMMState(int mask)

Create an immutable OpenMM State.

State.free() must be called to free OpenMM memory.

Parameters:

mask - The State mask.

Returns:

Returns the State.

getSystem

OpenMMSystem getSystem()

Get a reference to the System instance.

Returns:

a reference to the OpenMMSystem.

setActiveAtoms

boolean setActiveAtoms()

Update active atoms.

Returns:

True if there are inactive atoms.

updateParameters

void updateParameters(@Nullable
 Atom[] atoms)

Update parameters if the Use flags and/or Lambda value has changed.

Parameters:

atoms - Atoms in this list are considered.