StoredDataCollection¶
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class
propertyestimator.storage.dataclasses.
StoredDataCollection
[source]¶ A collection of stored StoredSimulationData objects, all generated at the same state and using the same force field parameters.
The ancillary directory which stores larger information such as trajectories should be of the form:
|--- data_object.json |--- data_directory |--- data_key_1 |--- coordinate_file_name.pdb |--- trajectory_file_name.dcd |--- statistics_file_name.csv |--- data_key_2 |--- coordinate_file_name.pdb |--- trajectory_file_name.dcd |--- statistics_file_name.csv |--- data_key_3 |--- coordinate_file_name.pdb |--- trajectory_file_name.dcd |--- statistics_file_name.csv
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data
¶ A dictionary of stored simulation data objects which have been given a unique key.
- Type
dict of str and StoredSimulationData
Methods
__init__
()Constructs a new StoredDataCollection object
can_merge
(other_data_collection)- param other_data_collection
The other stored data to compare against.
merge
(stored_data_1, stored_data_2)Collapse two pieces of compatible stored data into one, by only retaining the data with the longest autocorrelation time.
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can_merge
(other_data_collection)[source]¶ - Parameters
other_data_collection (StoredDataCollection) – The other stored data to compare against.
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classmethod
merge
(stored_data_1, stored_data_2)[source]¶ Collapse two pieces of compatible stored data into one, by only retaining the data with the longest autocorrelation time.
- Parameters
stored_data_1 (StoredDataCollection) – The first piece of stored data.
stored_data_2 (StoredDataCollection) – The second piece of stored data.
- Returns
The merged stored data.
- Return type
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