AbsoluteSolvationProtocolResult

class openfe.protocols.openmm_afe.equil_solvation_afe_method.AbsoluteSolvationProtocolResult(n_protocol_dag_results: int = 0, **data)#

Dict-like container for the output of a AbsoluteSolvationProtocol

get_individual_estimates() → dict[str, list[tuple[Quantity, Quantity]]]#

Get the individual estimate of the free energies.

Returns:: dGs – A dictionary, keyed solvent and vacuum for each leg of the thermodynamic cycle, with lists of tuples containing the individual free energy estimates and associated MBAR uncertainties for each repeat of that simulation type.
Return type:: dict[str, list[tuple[openff.units.Quantity, openff.units.Quantity]]]

get_estimate()#

Get the solvation free energy estimate for this calculation.

Returns:: dG – The solvation free energy. This is a Quantity defined with units.
Return type:: openff.units.Quantity

get_uncertainty()#

Get the solvation free energy error for this calculation.

Returns:: err – The standard deviation between estimates of the solvation free energy. This is a Quantity defined with units.
Return type:: openff.units.Quantity

property data: dict[str, Any]#

Aggregated data contents from multiple ProtocolDAGResult instances.

The structure of this data is specific to the Protocol subclass each ProtocolResult subclass corresponds to.