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__()

Methods

__init__()

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)

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.

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)

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

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