OERestrictionEnergyResult

class OERestrictionEnergyResult

Container for restriction energy results for a single conformer.

Constructors

OERestrictionEnergyResult()
OERestrictionEnergyResult(const OEChem::OEMolBase& argConf)
OERestrictionEnergyResult(const OERestrictionEnergyResult&)

Default and copy constructors.

operator=

OERestrictionEnergyResult& operator=(const OERestrictionEnergyResult&)

Assignment operator.

GetGlobalStrain

double GetGlobalStrain() const

Returns the global strain (in kcal/mol) associated with this conformer, due to being restricted.

GetLocalStrain

double GetLocalStrain() const

Returns the local strain (in kcal/mol) associated with this conformer, due to being restricted.