SimulationDataQuery¶

class openff.evaluator.storage.query.SimulationDataQuery[source]¶

A class used to query a StorageBackend for StoredSimulationData objects which meet the specified set of criteria.

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

Methods

`__init__`()	Initialize self.
`apply`(data_object[, attributes_to_ignore])	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[, encoding])	Parses a typed json string into the corresponding class structure.
`validate`([attribute_type])	Validate the values of the attributes.

Attributes

`force_field_id`	The id of the force field parameters which used to generate the data.
`number_of_molecules`	The total number of molecules in the system.
`property_phase`	The phase of the substance (e.g.
`source_calculation_id`	The server id which should have generated this data.
`substance`	The substance which the data should have been collected for.
`substance_query`	The subset of the substance to query for.
`thermodynamic_state`	The state at which the data should have been collected.

classmethod data_class()[source]¶

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

Returns
Return type: type of BaseStoredData

number_of_molecules¶

The total number of molecules in the system. The default value of this attribute is not set. This attribute is optional.

Type: int

apply(data_object, attributes_to_ignore=None)¶

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

force_field_id¶

The id of the force field parameters which used to generate the data. The default value of this attribute is not set. This attribute is optional.

Type: str

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, 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

property_phase¶

The phase of the substance (e.g. liquid, gas). The default value of this attribute is not set. This attribute is optional.

Type: PropertyPhase

source_calculation_id¶

The server id which should have generated this data. The default value of this attribute is not set. This attribute is optional.

Type: str

substance¶

The substance which the data should have been collected for. Data for a subset of this substance can be queried for by using the substance_query attribute The default value of this attribute is not set. This attribute is optional.

Type: Substance

substance_query¶

The subset of the substance to query for. This option can only be used when the substance attribute is set. The default value of this attribute is not set. This attribute is optional.

Type: SubstanceQuery

thermodynamic_state¶

The state at which the data should have been collected. The default value of this attribute is not set. This attribute is optional.

Type: ThermodynamicState

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 –