WorkflowSimulationDataToStore¶

class propertyestimator.workflow.schemas.WorkflowSimulationDataToStore[source]¶

An object which describes which data should be cached after a workflow has finished executing, and from which completed protocols should the data be collected from.

A WorkflowSimulationDataToStore maps to the creation of a StoredSimulationData stored data class.

coordinate_file_path¶

A reference to the file path of a coordinate file which encodes the topology of the system.

Type: ProtocolPath

trajectory_file_path¶

A reference to the file path of a .dcd trajectory file containing configurations generated by the simulation.

Type: ProtocolPath

statistics_file_path¶

A reference to the file path of of a StatisticsArray csv file, containing statistics generated by the simulation.

Type: ProtocolPath

statistical_inefficiency¶

A reference to the statistical inefficiency of the collected data.

Type: ProtocolPath

total_number_of_molecules¶

A reference to the total number of molecules in the system.

Type: ProtocolPath

__init__()[source]¶: Constructs a new WorkflowSimulationDataToStore object.

Methods

__init__()

Constructs a new WorkflowSimulationDataToStore object.