ASFEProtocolResult#
- class pontibus.protocols.solvation.ASFEProtocolResult(n_protocol_dag_results: int = 0, **data)#
Results class for the ASFEProtocol.
Notes
Derives from OpenFE’s AbsoluteSolvationProtocolResult with the intent of extending further if necessary in the future.
- bound_state = 'solvent'#
- 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.
- 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:
- 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_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:
- unbound_state = 'vacuum'#