ForceFieldQuery

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

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

__init__()

Methods

__init__()

apply(data_object)

Apply this query to a data object.

data_class()

The type of data class that this query can be applied to.

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)

Parses a typed json string into the corresponding class structure.

validate([attribute_type])

Validate the values of the attributes.

Attributes

force_field_source

The force field source to query for.

classmethod data_class()[source]

The type of data class that this query can be applied to.

Return type

type of BaseStoredData

force_field_source

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

Type

ForceFieldSource

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.

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

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)

Parses a typed json string into the corresponding class structure.

Parameters

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

Returns

The parsed class.

Return type

Any

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