hoomd.operation

Overview

Compute

Compute properties of the simulation's state.

Integrator

Advance the simulation state forward one time step.

Operation

Represents an operation.

Tuner

Adjust the parameters of other operations to improve performance.

TriggeredOperation

Operations that include a trigger to determine when to run.

Updater

Change the simulation's state.

Writer

Write output that depends on the simulation's state.

Details

Operation class types.

Operations act on the state of the system at defined points during the simulation’s run loop. Add operation objects to the Simulation.operations collection.

class hoomd.operation.Operation

Represents an operation.

Operations in the HOOMD-blue data scheme are objects that operate on a hoomd.Simulation object. They broadly consist of 5 subclasses: Updater, Writer, Compute, Tuner, and Integrator. All HOOMD-blue operations inherit from one of these five base classes. To find the purpose of each class see its documentation.

Warning

This class should not be instantiated by users. The class can be used for isinstance or issubclass checks.

Note

Developers or those contributing to HOOMD-blue, see our architecture file for information on HOOMD-blue’s architecture decisions regarding operations.

__dir__()

Expose all attributes for dynamic querying in notebooks and IDEs.

property loggables

Name, category mapping of loggable quantities.

Type

dict[str, str]

class hoomd.operation.Compute

Bases: Operation

Compute properties of the simulation’s state.

A compute is an operation which computes some property for another operation or use by a user.

Warning

This class should not be instantiated by users. The class can be used for isinstance or issubclass checks.

class hoomd.operation.Integrator

Bases: Operation

Advance the simulation state forward one time step.

An integrator is the operation which evolves a simulation’s state in time. In hoomd.hpmc, integrators perform particle based Monte Carlo moves. In hoomd.md, the hoomd.md.Integrator class organizes the forces, equations of motion, and other factors of the given simulation.

Warning

This class should not be instantiated by users. The class can be used for isinstance or issubclass checks.

class hoomd.operation.TriggeredOperation(trigger)

Bases: Operation

Operations that include a trigger to determine when to run.

Warning

This class should not be instantiated by users. The class can be used for isinstance or issubclass checks.

class hoomd.operation.Tuner(trigger)

Bases: TriggeredOperation

Adjust the parameters of other operations to improve performance.

A tuner is an operation which tunes the parameters of another operation for performance or other reasons. A tuner does not modify the current microstate of the simulation. That is a tuner does not change quantities like temperature, particle position, or the number of bonds in a simulation.

Warning

This class should not be instantiated by users. The class can be used for isinstance or issubclass checks.

class hoomd.operation.Updater(trigger)

Bases: TriggeredOperation

Change the simulation’s state.

An updater is an operation which modifies a simulation’s state.

Warning

This class should not be instantiated by users. The class can be used for isinstance or issubclass checks.

class hoomd.operation.Writer(trigger)

Bases: TriggeredOperation

Write output that depends on the simulation’s state.

A writer is an operation which writes out a simulation’s state.

Warning

This class should not be instantiated by users. The class can be used for isinstance or issubclass checks.