BaseStoredData
- class openff.evaluator.storage.data.BaseStoredData[source]
A base representation of cached data to be stored by a storage backend.
The expectation is that stored data may exist in storage as two parts:
A JSON serialized representation of this class (or a subclass), which contains lightweight information such as the state and composition of the system. Any larger pieces of data, such as coordinates or trajectories, should be referenced as a file name.
A directory like structure (either directly a directory, or some NetCDF like compressed archive) of ancillary files which do not easily lend themselves to be serialized within a JSON object, whose files are referenced by their file name by the data object.
The ancillary directory-like structure is not required if the data may be suitably stored in the data object itself.
Methods
__init__
()from_json
(file_path)Create this object from a JSON file.
get_attributes
([attribute_type])Returns all attributes of a specific attribute_type.
Returns whether this data object requires an accompanying data directory-like structure.
json
([file_path, format])Creates a JSON representation of this class.
parse_json
(string_contents)Parses a typed json string into the corresponding class structure.
Returns the storage query which would match this data object.
validate
([attribute_type])Validate the values of the attributes.
- abstract classmethod has_ancillary_data()[source]
Returns whether this data object requires an accompanying data directory-like structure.
- Returns
True if this class requires an accompanying data directory-like structure.
- Return type
- to_storage_query()[source]
Returns the storage query which would match this data object.
- Returns
The storage query which would match this data object.
- Return type
- classmethod from_json(file_path)
Create this object from a JSON file.
- Parameters
file_path (str) – The path to load the JSON from.
- Returns
The parsed class.
- Return type
cls
- classmethod get_attributes(attribute_type=None)
Returns all attributes of a specific attribute_type.
- Parameters
attribute_type (type of Attribute, optional) – The type of attribute to search for.
- Returns
The names of the attributes of the specified type.
- Return type
list of str
- classmethod parse_json(string_contents)
Parses a typed json string into the corresponding class structure.
- validate(attribute_type=None)
Validate the values of the attributes. If attribute_type is set, only attributes of that type will be validated.
- Parameters
attribute_type (type of Attribute, optional) – The type of attribute to validate.
- Raises
ValueError or AssertionError –