OESingleConfResult

class OESingleConfResult

Provides per-conformer access when iterating a OEFreeFormConfResults object. Each item gives properties for the conformer identified by OESingleConfResult.GetConfIdx.

The OESingleConfResult class defines the following public methods:

GetConfIdx
GetDeltaE
GetDeltaG
GetLnQrotational
GetLnQvibrational
GetMMFFEnergy
GetProbability
GetRelativeEnergy
GetRelLnQ
GetRotationalEntropy
GetSolvEnergy
GetTotalEnergy
GetVibrationalEnergy
GetVibrationalEntropy

The OESingleConfResult class deprecated public methods:

GetRMSD

Constructors

OESingleConfResult() -> OESingleConfResult
OESingleConfResult(argConf: OEConfBase) -> OESingleConfResult
OESingleConfResult(argRes: OESingleConfResult) -> OESingleConfResult

Default and copy constructors.

GetConfIdx

GetConfIdx() -> int

Returns the conformation id for that conformation.

GetDeltaE

GetDeltaE() -> float

Returns the relative intramolecular energy for that conformation, with respect to the lowest intramolecular energy conformer of the whole ensemble.

GetDeltaG

GetDeltaG() -> float

Returns the free energy of selecting that conformation from the ensemble.

GetLnQrotational

GetLnQrotational() -> float

Returns the natural logarithm of the rotational partition function for that conformation.

GetLnQvibrational

GetLnQvibrational() -> float

Returns the natural logarithm of the vibrational partition function for that conformation.

GetMMFFEnergy

GetMMFFEnergy() -> float

Returns the total intermolecular energy of that conformation.

GetProbability

GetProbability() -> float

Returns the probability of state associated with this conformation.

GetRelativeEnergy

GetRelativeEnergy() -> float

Returns the total relative energy (intramolecular + solvation energy ) for that conformation with respect to the lowest energy conformer of the whole ensemble.

GetRelLnQ

GetRelLnQ() -> float

Returns the natural logarithm of the relative vibrational-rotational partition function with respect to the lowest free energy conformer: \(\ln q_{rel,i} = \ln q_i - \ln q_{ref}\). In that formula the reference conformation is the one with the lowest value returned by the OESingleConfResult.GetDeltaG method. This quantity allows us to calculate conformer relative free energies analogously to conventional relative energies.

GetRotationalEntropy

GetRotationalEntropy() -> float

Returns the rotational entropy (in J/(mol K)) for that conformation.

GetSolvEnergy

GetSolvEnergy() -> float

Returns the solvation energy for that conformation.

GetTotalEnergy

GetTotalEnergy() -> float

Returns the total energy (intramolecular + solvation) for that conformation.

GetVibrationalEnergy

GetVibrationalEnergy() -> float

Returns the relative vibrational energy for that conformation, with respect to the lowest vibrational energy conformer of the whole ensemble.

GetVibrationalEntropy

GetVibrationalEntropy() -> float

Returns the vibrational entropy (in J/(mol K)) for that conformation.

GetRMSD

Attention

This is a deprecated API.

double GetRMSD() const

Returns 0.0. This method has been deprecated since RMSD is not a meaningful quantity for a conformer in an ensemble.