StoredSimulationData

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
coordinate_file_name

The name of a coordinate file which encodes the toplogy information of the system.

Type

str

trajectory_file_name

The name of a .dcd trajectory file containing configurations generated by the simulation.

Type

str

statistics_file_name

The name of a StatisticsArray csv file, containing statistics generated by the simulation.

Type

str

statistical_inefficiency

The statistical inefficiency of the collected data.

Type

float

total_number_of_molecules

The total number of molecules in the system.

Type

int

__init__()[source]

Constructs a new StoredSimulationData object

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.

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

StoredSimulationData

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

bool