ReplaceableData¶

class openff.evaluator.storage.data.ReplaceableData[source]¶

Represents a piece of stored data which can be replaced in a StorageBackend by another piece of data of the same type.

This may be the case for example when attempting to store a piece of StoredSimulationData, but another piece of data measured from the same calculation and for the same system already exists in the system, but stores less configurations.

__init__()¶: Initialize self. See help(type(self)) for accurate signature.

Methods

`__init__`()	Initialize self.
`from_json`(file_path)	Create this object from a JSON file.
`get_attributes`([attribute_type])	Returns all attributes of a specific attribute_type.
`has_ancillary_data`()	Returns whether this data object requires an accompanying data directory-like structure.
`json`([file_path, format])	Creates a JSON representation of this class.
`most_information`(stored_data_1, stored_data_2)	Returns the data object with the highest information content.
`parse_json`(string_contents[, encoding])	Parses a typed json string into the corresponding class structure.
`to_storage_query`()	Returns the storage query which would match this data object.
`validate`([attribute_type])	Validate the values of the attributes.

abstract classmethod most_information(stored_data_1, stored_data_2)[source]¶

Returns the data object with the highest information content.

Parameters

stored_data_1 (ReplaceableData) – The first piece of data to compare.
stored_data_2 (ReplaceableData) – The second piece of data to compare.

Returns

The data object with the highest information content, or None if the two pieces of information are incompatible with one another.

Return type

ReplaceableData, optional

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

abstract classmethod has_ancillary_data()¶

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: bool

json(file_path=None, format=False)¶

Creates a JSON representation of this class.

Parameters

file_path (str, optional) – The (optional) file path to save the JSON file to.
format (bool) – Whether to format the JSON or not.

Returns

The JSON representation of this class.

Return type

str

classmethod parse_json(string_contents, encoding='utf8')¶

Parses a typed json string into the corresponding class structure.

Parameters

string_contents (str or bytes) – The typed json string.
encoding (str) – The encoding of the string_contents.

Returns

The parsed class.

Return type

Any

to_storage_query()¶

Returns the storage query which would match this data object.

Returns: The storage query which would match this data object.
Return type: BaseDataQuery

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 –