BaseSimulationData

class openff.evaluator.storage.data.BaseSimulationData[source]

A base class for classes which will store the outputs of a molecular simulation

__init__()

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.
`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)	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.

Attributes

`force_field_id`	The id of the force field parameters used to generate the data.
`property_phase`	The phase of the system (e.g.
`source_calculation_id`	The server id of the calculation which yielded this data.
`substance`	A description of the composition of the stored system.
`thermodynamic_state`	The state at which the data was collected.

substance

A description of the composition of the stored system. The default value of this attribute is not set and must be set by the user..

Type: Substance

thermodynamic_state

The state at which the data was collected. The default value of this attribute is not set and must be set by the user..

Type: ThermodynamicState

property_phase

The phase of the system (e.g. liquid, gas). The default value of this attribute is not set and must be set by the user..

Type: PropertyPhase

source_calculation_id

The server id of the calculation which yielded this data. The default value of this attribute is not set and must be set by the user..

Type: str

force_field_id

The id of the force field parameters used to generate the data. The default value of this attribute is not set and must be set by the user..

Type: str

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: bool

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

abstract classmethod most_information(stored_data_1, stored_data_2)

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 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

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 –