ForceFieldQuery

class openff.evaluator.storage.query.ForceFieldQuery[source]

A class used to query a StorageBackend for ForceFieldData which meet the specified criteria.

Methods

`__init__`()
`apply`(data_object)	Apply this query to a data object.
`data_class`()
`from_data_object`(data_object)	Returns the query which would match this data object.
`from_json`(file_path)	Create this object from a JSON file.
`get_attributes`([attribute_type])	Returns all attributes of a specific attribute_type.
`json`([file_path, format])	Creates a JSON representation of this class.
`parse_json`(string_contents)
`validate`([attribute_type])	Validate the values of the attributes.

Attributes

The force field source to query for.

force_field_source

The force field source to query for. The default value of this attribute is not set. This attribute is optional.

apply(data_object)

Apply this query to a data object.

Parameters: data_object (BaseStoredData) – The data object to apply the query to.
Returns: The values of the matched parameters of the data object fully matched this query, otherwise None.
Return type: tuple of Any, optional

classmethod from_data_object(data_object)

Returns the query which would match this data object.

Parameters: data_object (BaseStoredData) – The data object to construct the query for.
Returns: The query which would match this data object.
Return type: cls

classmethod from_json(file_path)

Create this object from a JSON file.

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

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

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 –