StoredDataCollection

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
data

A dictionary of stored simulation data objects which have been given a unique key.

Type

dict of str and StoredSimulationData

__init__()[source]

Constructs a new StoredDataCollection object

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.

can_merge(other_data_collection)[source]
Parameters

other_data_collection (StoredDataCollection) – The other stored data to compare against.

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
Returns

The merged stored data.

Return type

StoredDataCollection