OEHalogenBondInteractionHint¶

class OEHalogenBondInteractionHint : public OEInteractionHintTypeBase

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

See also

OEHalogenBondInteractionHintType namespace for specific halogen-bond interaction types
OEIsHalogenBondInteractionHint predicate
OEInteractionHint class
OEInteractionHintContainer class

To perceive halogen bond interactions:

OEPerceiveInteractionHints function
OEPerceiveInteractionOptions class and its methods:
- OEPerceiveInteractionOptions::SetMaxHalogenAngle
- OEPerceiveInteractionOptions::SetMaxHalogenBondDistance

The following methods are publicly inherited from OEInteractionHintTypeBase:

`operator=`	`operator==`	`GetName`
`operator!=`	`CreateCopy`	`IsValid`

Constructors¶

OEHalogenBondInteractionHint(unsigned int type)

type: This value has to be from the OEHalogenBondInteractionHintType namespace.

Note

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

OEHalogenBondInteractionHint(const OEHalogenBondInteractionHint &rhs)

Copy constructor.

operator=¶

OEHalogenBondInteractionHint &operator=(const OEHalogenBondInteractionHint &rhs)

Assignment operator.

CreateCopy¶

OEInteractionHintTypeBase *CreateCopy() const

Deep copy constructor that returns a copy of the object. The memory for the returned OEHalogenBondInteractionHint 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.

IsValid¶

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

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

It checks that each fragment contains exactly one atom, and the fragments belong to different molecules i.e. it is an intermolecular interaction.