OEStackingInteractionHint

class OEStackingInteractionHint : public OEInteractionHintTypeBase

The OEStackingInteractionHint class represents a built-in type that identifies interactions stored in an OEInteractionHintContainer object as intermolecular Pi or T stacking interactions.

The following methods are publicly inherited from OEInteractionHintTypeBase:

operator= operator== GetName
operator!= CreateCopy IsValid

Constructors

OEStackingInteractionHint(unsigned int type)
type
This value has to be from the OEStackingInteractionHintType namespace.

Note

Two OEStackingInteractionHint objects with different types from the OEStackingInteractionHintType namespace are considered to be different.

OEStackingInteractionHint(const OEStackingInteractionHint &rhs)

Copy constructor.

operator=

OEStackingInteractionHint &operator=(const OEStackingInteractionHint &rhs)

Assignment operator.

CreateCopy

OEInteractionHintTypeBase *CreateCopy() const

Deep copy constructor that returns a copy of the object. The memory for the returned OEStackingInteractionHint 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 stacking interaction when added to an OEInteractionHintContainer object.

It checks that each fragment contains at least five atoms, and the fragments belong to different molecules i.e. it is an intermolecular interaction.