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.

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.

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 MMFF94 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 (MMFF94 + 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 (MMFF94 + solvation) for that conformation.

GetVibrationalEntropy¶

double GetVibrationalEntropy() const

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