CalculationLayerResult

class openff.evaluator.layers.CalculationLayerResult[source]

The result of attempting to estimate a property using a CalculationLayer.

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.
`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

`data_to_store`	Paths to the data objects to store.
`exceptions`	Any exceptions raised by the layer while estimating the property.
`physical_property`	The estimated property (if the layer was successful).

physical_property

The estimated property (if the layer was successful). The default value of this attribute is not set. This attribute is optional.

data_to_store

Paths to the data objects to store. The default value of this attribute is [].

exceptions

Any exceptions raised by the layer while estimating the property. The default value of this attribute is [].

validate(attribute_type=None)[source]

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 –

classmethod from_json(file_path)

Create this object from a JSON file.

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.