OERestrictionEnergyResult

class OERestrictionEnergyResult

This class represents OERestrictionEnergyResult.

Constructors

OERestrictionEnergyResult()
OERestrictionEnergyResult(const OEChem::OEConfBase&)
OERestrictionEnergyResult(const OERestrictionEnergyResult&)

Default and copy constructors.

operator=

OERestrictionEnergyResult& operator=(const OERestrictionEnergyResult&)

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.