LocalFileStorage¶

class openff.evaluator.storage.LocalFileStorage(root_directory='stored_data')[source]¶

A storage backend which stores files in directories on the local disk.

__init__(root_directory='stored_data')[source]¶: Constructs a new StorageBackend object.

Methods

`__init__`([root_directory])	Constructs a new StorageBackend object.
`has_force_field`(force_field)	A convenience method for checking whether the specified ForceFieldSource object is stored in the backend.
`has_object`(storage_object)	Checks whether a given hashable object exists in the storage system.
`query`(data_query)	Query the storage backend for data matching the query criteria.
`retrieve_force_field`(storage_key)	A convenience method for retrieving ForceFieldSource objects.
`retrieve_object`(storage_key[, expected_type])	Retrieves a stored object for the estimators storage system.
`store_force_field`(force_field)	A convenience method for storing ForceFieldSource objects.
`store_object`(object_to_store[, …])	Store an object in the storage system, returning the key of the stored object.

Attributes

root_directory

Returns the directory in which all stored objects are located.

property root_directory¶

Returns the directory in which all stored objects are located.

Type: str

has_force_field(force_field)¶

A convenience method for checking whether the specified ForceFieldSource object is stored in the backend.

Parameters: force_field (ForceFieldSource) – The force field to look for.
Returns: The unique key of the object if it is in the system, None otherwise.
Return type: str, optional

has_object(storage_object)¶

Checks whether a given hashable object exists in the storage system.

Parameters: storage_object (BaseStoredData) – The object to check for.
Returns: The unique key of the object if it is in the system, None otherwise.
Return type: str, optional

query(data_query)¶

Query the storage backend for data matching the query criteria.

Parameters: data_query (BaseDataQuery) – The query to perform.
Returns: The data that matches the query partitioned by the matched values. The list values take the form (storage_key, data_object, data_directory_path).
Return type: dict of tuple and list of tuple of str, BaseStoredData and str

retrieve_force_field(storage_key)¶

A convenience method for retrieving ForceFieldSource objects.

Parameters: storage_key (str) – The key of the force field to retrieve.
Returns: The retrieved force field source.
Return type: ForceFieldSource

retrieve_object(storage_key, expected_type=None)¶

Retrieves a stored object for the estimators storage system.

Parameters

storage_key (str) – A unique key that describes where the stored object can be found within the storage system.
expected_type (type of BaseStoredData, optional) – The expected data type. An exception is raised if the retrieved data doesn’t match the type.

Returns

BaseStoredData, optional – The stored object if the object key is found, otherwise None.
str, optional – The path to the ancillary data if present.

store_force_field(force_field)¶

A convenience method for storing ForceFieldSource objects.

Parameters: force_field (ForceFieldSource) – The force field to store.
Returns: The unique id of the stored force field.
Return type: str

store_object(object_to_store, ancillary_data_path=None)¶

Store an object in the storage system, returning the key of the stored object. This may be different to storage_key depending on whether the same or a similar object was already present in the system.

Parameters

object_to_store (BaseStoredData) – The object to store.
ancillary_data_path (str, optional) – The data path to the ancillary directory-like data to store alongside the object if the data type requires one.

Returns

The unique key assigned to the stored object.

Return type

str