OpenFF Evaluator documentation

openff-evaluator

Observable

class openff.evaluator.utils.observables.Observable(value: Optional[Union[Measurement, Quantity]] = None, gradients: Optional[List[ParameterGradient]] = None)

A class which stores the mean value of an observable as well as the standard error in the mean. Optionally, the derivatives of the mean with respect to certain force field parameters may also be stored.

__init__(value: Optional[Union[Measurement, Quantity]] = None, gradients: Optional[List[ParameterGradient]] = None)

Methods

__init__([value, gradients])
clear_gradients()	Clears all gradient information.

Attributes

error
gradients
value

clear_gradients()

Clears all gradient information.