Observable¶
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class
openff.evaluator.utils.observables.
Observable
(value: Union[pint.measurement.build_measurement_class.<locals>.Measurement, pint.quantity.build_quantity_class.<locals>.Quantity] = None, gradients: List[openff.evaluator.forcefield.gradients.ParameterGradient] = None)[source]¶ 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.
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__init__
(value: Union[pint.measurement.build_measurement_class.<locals>.Measurement, pint.quantity.build_quantity_class.<locals>.Quantity] = None, gradients: List[openff.evaluator.forcefield.gradients.ParameterGradient] = None)[source]¶ Initialize self. See help(type(self)) for accurate signature.
Methods
__init__
([value, gradients])Initialize self.
Clears all gradient information.
Attributes
error
gradients
value
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clear_gradients
()¶ Clears all gradient information.
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