OEIsHBondInteractionHint

class OEIsHBondInteractionHint : public OESystem::OEUnaryPredicate<OEInteractionHint>

This class represents OEIsHBondInteractionHint functor that identifies hydrogen bonding interactions.

See also

Constructors

OEIsHBondInteractionHint(bool includeIntra = true,
                         bool includeNonIdeal = true)

Constructor.

param includeIntra:

If true (default), intramolecular hydrogen bond interactions are included in the results.

param includeNonIdeal:

If true (default), non-ideal hydrogen bond interactions (long donor-acceptor distances or poor geometries) are included in the results.

operator()

bool operator()(const OEInteractionHint& c) const

Returns true, if the given interaction has a hydrogen bonding type i.e. the OEInteractionHint.GetInteractionType method returns an OEHBondInteractionHint type. Clashing hydrogen bond interactions (OEHBondInteractionHintType.ClashAcceptorAcceptor, OEHBondInteractionHintType.ClashDonorDonor) and unpaired interactions (OEHBondInteractionHintType.UnpairedLigandDonor, OEHBondInteractionHintType.UnpairedLigandAcceptor, OEHBondInteractionHintType.UnpairedProteinDonor, OEHBondInteractionHintType.UnpairedProteinAcceptor) are not included. Use OEIsClashingHBondInteractionHint and OEIsUnpairedInteractionHint to retrieve those interaction types.

CreateCopy

OESystem::OEUnaryFunction<OEInteractionHint , bool>* CreateCopy() const

Deep copy constructor that returns a copy of the object. The memory for the returned OEIsHBondInteractionHint object is dynamically allocated and owned by the caller.