OEInteractionHint

class OEInteractionHint : public OESystem::OEBase

The OEInteractionHint class is a container that stores a typed interaction between two fragments (OEInteractionHintFragment) of an OEInteractionHintContainer object.

Schematic representation of interaction hint container

Code Examples

Constructors

OEInteractionHint(const OEInteractionHintContainerImpl *container,
                  const OEInteractionHintFragment *fragBgn,
                  const OEInteractionHintFragment *fragEnd,
                  const OEInteractionHintTypeBase &itype)

Constructs an OEInteractionHint object with the given parameters.

container
The OEInteractionHintContainer object the two fragments belong to.
fragBgn, fragEnd
The two fragments of the interaction. The first fragment is going to be considered as the ‘begin’ fragment, while the second one will be the considered as the ‘end’ fragment.
type
The type of the interaction that is derived from the OEInteractionHintTypeBase abstract base class.
OEInteractionHint(const OEInteractionHint &rhs)

Copy constructor.

operator=

OEInteractionHint &operator=(const OEInteractionHint &rhs)

Assignment operator.

CreateCopy

OESystem::OEBase *CreateCopy() const

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

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

HasCalculatedGeometry

bool HasCalculatedGeometry(const std::string& name) const

Returns true if the interaction hint has the geometry calculated with the given name.

name
The name of the calculated geometry. All interaction hint geometry names start with the bio:interaction: prefix. The OEInteractionHint::HasCalculatedGeometry method can be invoked with or without the bio:interaction: prefix in the given name.

GetBgnFragment

const OEInteractionHintFragment *GetBgnFragment() const

Returns the ‘begin’ fragment of the interaction. The ‘begin’ fragment is defined when the interaction is constructed.

GetCalculatedGeometry

double GetCalculatedGeometry(const std::string& name) const

Returns the calculated geometry of the interaction (such as distance or angle). The “distance” values are given in Angstroms, and all “angle” values are given in radians.

name
The name of the calculated geometry. All interaction hint geometry names start with the bio:interaction: prefix. The OEInteractionHint::GetCalculatedGeometry method can be invoked with or without the bio:interaction: prefix in the given name.

Hint

It is a good practice to call OEInteractionHint::HasCalculatedGeometry beforehand to check whether the interaction hint has a geometry with a given name.

Example:

if (inter->HasCalculatedGeometry("distance"))
{
  const auto distance = inter->GetCalculatedGeometry("distance");
  cout << "distance: " << distance << " Angstrom(s)" << endl;
}
if (inter->HasCalculatedGeometry("acceptor-angle"))
{
  const auto angle = inter->GetCalculatedGeometry("acceptor-angle") * OEMath::Rad2Deg;
  cout << "acceptor angle: " << angle << " degree(s)" << endl;
}

GetCalculatedGeometries

OESystem::OEIterBase<const std::string>* GetCalculatedGeometries() const

Returns an iterator over the geometry names of the interaction hint.

GetDataType

const void *GetDataType() const

This function is used to perform run-time type identification.

See also

GetDetails

std::string GetDetails() const

Returns the string data associated with the OEInteractionHint object.

GetEndFragment

const OEInteractionHintFragment *GetEndFragment() const

Returns the ‘end’ fragment of the interaction. The ‘end’ fragment is defined when the interaction is constructed.

GetFragment

const OEInteractionHintFragment *
  GetFragment(const OEInteractionHintComponentTypeBase &) const

Returns the pointer to one fragment with the given component type. If neither the ‘begin’ nor the ‘end’ fragment has the given type, a NULL pointer will be returned.

Warning

In case of an intramolecular interaction, the OEInteractionHint::GetFragment can return a NULL pointer, so the return value should always be checked.

See also

The following built-in component types are available:

GetInteractionType

const OEInteractionHintTypeBase &GetInteractionType() const

Returns the interaction type of the OEInteractionHint object.

GetWeight

double GetWeight() const

Returns the ‘weight’ (or score) associated with the OEInteractionHint object.

IsDataType

bool IsDataType(const void *) const

Returns whether type is the same as the instance this method is called on.

See also

IsInter

bool IsInter() const

Returns whether the two fragments of the OEInteractionHint object belongs to the different molecules.

IsIntra

bool IsIntra() const

Returns whether the two fragments of the OEInteractionHint object belongs to the same molecule.

IsValid

bool IsValid() const

Returns whether the OEInteractionHint object represents a valid interaction defined by the type associated with it.

SetDetails

void SetDetails(const std::string& details)

Sets string data associated with the OEInteractionHint object.

SetWeight

void SetWeight(double)

Sets the ‘weight’ associated with the OEInteractionHint object.

weight
This number has to be in the range of [0.0, 1.0].