WorkflowSimulationDataToStore¶
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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.
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coordinate_file_path
¶ A reference to the file path of a coordinate file which encodes the topology of the system.
- Type
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trajectory_file_path
¶ A reference to the file path of a .dcd trajectory file containing configurations generated by the simulation.
- Type
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statistics_file_path
¶ A reference to the file path of of a StatisticsArray csv file, containing statistics generated by the simulation.
- Type
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statistical_inefficiency
¶ A reference to the statistical inefficiency of the collected data.
- Type
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total_number_of_molecules
¶ A reference to the total number of molecules in the system.
- Type
Methods
__init__
()Constructs a new WorkflowSimulationDataToStore object.
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