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
Returns the directory in which all stored objects are located.
- 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
- 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
- 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