OEFreeFormConfResults

class OEFreeFormConfResults

This class represents OEFreeFormConfResults.

Constructors

OEFreeFormConfResults(const OEChem::OEMCMolBase&)
OEFreeFormConfResults(const OEFreeFormConfResults&)

Default and copy constructors. The first variation of the constructor populates the object by extracting the corresponding tagged values from the molecule.

operator=

OEFreeFormConfResults& operator=(const OEFreeFormConfResults&)

GetConfResult

OESingleConfResult GetConfResult(const unsigned int) const

Returns the OESingleConfResult object corresponding to the specified conformer index.

GetLowestdGConfIdx

unsigned int GetLowestdGConfIdx() const

Returns the conformer index corresponding to the lowest dG.

GetLowestRelEneConfIdx

unsigned int GetLowestRelEneConfIdx() const

Returns the conformer index corresponding to the lowest relative energy.

GetNumUniqueConfs

unsigned int GetNumUniqueConfs() const

Returns the number of the unique conformations in the ensemble.

PrintTxt

void PrintTxt(OEPlatform::oeofstream& fileStream, const std::string& molName) const

Prints the results in plain text format in the provided output filestream.

PrintCsv

void PrintCsv(OEPlatform::oeofstream& fileStream, const std::string& molName) const

Prints the results in comma seperated values (CSV) format in the provided output filestream.

GetResultsForConformations

OESystem::OEIterBase<OESingleConfResult>* GetResultsForConformations() const

Returns the iterator whose elements are OESingleConfResult objects for the ensemble of unique conformations.

GetTemperature

double GetTemperature() const

Returns temperature for which calculations have been performed.

GetTotalEntropy

double GetTotalEntropy() const

Returns estimated molar solution entropy for the input compound.