SimulationDataQuery
- class openff.evaluator.storage.query.SimulationDataQuery[source]
A class used to query a
StorageBackend
forStoredSimulationData
objects which meet the specified set of criteria.Methods
__init__
()apply
(data_object[, attributes_to_ignore])Apply this query to a data object.
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
The id of the force field parameters which used to generate the data.
The total number of molecules in the system.
The phase of the substance (e.g.
The server id which should have generated this data.
The substance which the data should have been collected for.
The subset of the substance to query for.
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
- 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
- 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
- classmethod parse_json(string_contents)
Parses a typed json string into the corresponding class structure.
- 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
- 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
- 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_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
- 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
- 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 –