libworkflow: workflow functions

HADDOCK3 workflow logic.

class haddock.libs.libworkflow.Step(module_name: str, order: int | None = None, **config_params: Any)

Bases: object

Represents a Step of the Workflow.

clean() → None

Clean step output.

execute() → None

Execute simulation step.

class haddock.libs.libworkflow.Workflow(modules_parameters: dict[str, dict[str, Any]], start: int | None = 0, **other_params: Any)

Bases: object

Represent a set of stages to be executed by HADDOCK.

class haddock.libs.libworkflow.WorkflowManager(workflow_params: dict[str, dict[str, Any]], start: int | None = 0, **other_params: Any)

Bases: object

Read and execute workflows.

clean(terminated: int | None = None) → None

Clean steps.

Parameters:

terminated (int, None) – At which index of the workflow to stop the cleaning. If None, uses the internal class configuration.

postprocess(self_contained: bool = False) → None

Postprocess the workflow.

run() → None

High level workflow composer.