OEHBondInteractionHint

class OEHBondInteractionHint : public OEInteractionHintTypeBase

The OEHBondInteractionHint class represents a built-in type that identifies interactions stored in an OEInteractionHintContainer object as intermolecular hydrogen bond interactions.

See also

• OEHBondInteractionHintType namespace for specific hydrogen bond interaction types

• OEIsHBondInteractionHint predicate

• OEIsIntermolecularHBondInteractionHint predicate

• OEIsIntramolecularHBondInteractionHint predicate

• OEInteractionHint class

• OEInteractionHintContainer class

To perceive hydrogen bond interactions:

• OEPerceiveInteractionHints function

• OEPerceiveInteractionOptions class and its methods:

  • OEPerceiveInteractionOptions::SetMaxAcceptorAngle

  • OEPerceiveInteractionOptions::SetMaxChargeAidedHBondDistance

  • OEPerceiveInteractionOptions::SetMaxDonorAngle

  • OEPerceiveInteractionOptions::SetMaxHBondDistance

  • OEPerceiveInteractionOptions::SetMaxUnpairedAngle

  • OEPerceiveInteractionOptions::SetMaxUnpairedDistance

  • OEPerceiveInteractionOptions::SetMinHBondContactFraction

The following methods are publicly inherited from OEInteractionHintTypeBase:

operator=	operator==	GetName
operator!=	CreateCopy	IsValid

Constructors

OEHBondInteractionHint(unsigned int type, bool charged=false)

type

This value has to be from the OEHBondInteractionHintType namespace.

Note

Two OEHBondInteractionHint objects with different types from the OEHBondInteractionHintType namespace and/or with different charge options are considered to be different.

OEHBondInteractionHint(const OEHBondInteractionHint &rhs)

Copy constructor.

operator=

OEHBondInteractionHint &operator=(const OEHBondInteractionHint &rhs)

Assignment operator.

CreateCopy

OEInteractionHintTypeBase *CreateCopy() const

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

The returned copy should be deallocated using C++ delete operator in order to prevent a memory leak.

GetHBondType

unsigned int GetHBondType() const

Returns the type of the OEHBondInteractionHint object. The return value is taken from the OEHBondInteractionHintType namespace.

IsCharged

bool IsCharged() const

Returns whether or not the OEHBondInteractionHint object represents a charged interaction.

IsValid

bool IsValid(const OEInteractionHintFragment *,
             const OEInteractionHintFragment *) const

Evaluates whether the two given fragments would form a valid hydrogen bond interaction when added to an OEInteractionHintContainer object.

Interactions with the OEHBondInteractionHint type can be either intermolecular or intramolecular.