CalculationLayerResult

class openff.evaluator.layers.CalculationLayerResult

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

__init__()

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__()	Initialize self.
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

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.

Type

PhysicalProperty

data_to_store

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

Type

list

exceptions

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

Type

list

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 –

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