StoredSimulationData¶
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class
propertyestimator.storage.dataclasses.
StoredSimulationData
[source]¶ A representation of data which has been cached from a single previous simulation.
Notes
The ancillary directory which stores larger information such as trajectories should be of the form:
|--- data_object.json |--- data_directory |--- coordinate_file_name.pdb |--- trajectory_file_name.dcd |--- statistics_file_name.csv
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coordinate_file_name
¶ The name of a coordinate file which encodes the toplogy information of the system.
- Type
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trajectory_file_name
¶ The name of a .dcd trajectory file containing configurations generated by the simulation.
- Type
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statistics_file_name
¶ The name of a StatisticsArray csv file, containing statistics generated by the simulation.
- Type
Methods
__init__
()Constructs a new StoredSimulationData object
can_merge
(other_data)Checks whether this piece of data stores the same amount of compatible information (or more) than another piece of stored data, and hence whether the two can be merged together.
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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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 (StoredSimulationData) – The first piece of stored data.
stored_data_2 (StoredSimulationData) – The second piece of stored data.
- Returns
The merged stored data.
- Return type
-
can_merge
(other_data)¶ Checks whether this piece of data stores the same amount of compatible information (or more) than another piece of stored data, and hence whether the two can be merged together.
- Parameters
other_data (BaseStoredData) – The other stored data to compare against.
- Returns
Returns True if this piece of data stores the same amount of information or more than another piece of data, or false if it contains less or incompatible data.
- Return type
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