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 typesOEIsHalogenBondInteractionHint
predicateOEInteractionHint
class
To perceive halogen bond interactions:
The following methods are publicly inherited from OEInteractionHintTypeBase
:
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.