OESingleConfResult¶

class OESingleConfResult

This class represents OESingleConfResult. Its purpose is to iterate over conformers in a OEFreeFormConfResults object, giving users access to per-conformer properties. When iterated over the quantities in OEFreeFormConfResults, each entity returns the value for the conformation with id return by the OESingleConfResult::GetConfIdx method.

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(const OEChem::OEConfBase&)
OESingleConfResult(const OESingleConfResult&)

Default and copy constructors.

operator=¶

OESingleConfResult& operator=(const OESingleConfResult&)

GetConfIdx¶

unsigned int GetConfIdx() const

Returns the conformation id for that conformation.

GetDeltaE¶

double GetDeltaE() const

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

GetDeltaG¶

double GetDeltaG() const

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

GetLnQrotational¶

double GetLnQrotational() const

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

GetLnQvibrational¶

double GetLnQvibrational() const

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

GetMMFFEnergy¶

double GetMMFFEnergy() const

Returns the total intermolecular energy of that conformation.

GetProbability¶

double GetProbability() const

Returns the probability of state associated with this conformation.

GetRelativeEnergy¶

double GetRelativeEnergy() const

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

GetRelLnQ¶

double GetRelLnQ() const

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¶

double GetRotationalEntropy() const

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

GetSolvEnergy¶

double GetSolvEnergy() const

Returns the solvation energy for that conformation.

GetTotalEnergy¶

double GetTotalEnergy() const

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

GetVibrationalEnergy¶

double GetVibrationalEnergy() const

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

GetVibrationalEntropy¶

double GetVibrationalEntropy() const

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.