OBAngle Class Reference

Used to hold the 3 atoms in an angle and the angle itself. More...

#include <openbabel/generic.h>

List of all members.

Public Member Functions

 OBAngle (const OBAngle &)
 ~OBAngle ()
OBAngle & operator= (const OBAngle &)
bool operator== (const OBAngle &)
void Clear ()
double GetAngle () const
void SetAngle (double angle)
void SetAtoms (OBAtom *vertex, OBAtom *a, OBAtom *b)
void SetAtoms (triple< OBAtom *, OBAtom *, OBAtom * > &atoms)

Protected Member Functions

 OBAngle ()
 OBAngle (OBAtom *vertex, OBAtom *a, OBAtom *b)
triple< OBAtom *, OBAtom
*, OBAtom * > 		GetAtoms ()
void SortByIndex ()

Protected Attributes

OBAtom * _vertex
std::pair< OBAtom *, OBAtom * > _termini
double _radians

Friends

class OBMol
class OBAngleData

Detailed Description

Used to hold the 3 atoms in an angle and the angle itself.

Constructor & Destructor Documentation

OBAngle (  )  [protected]

Angle default constructor.

OBAngle ( OBAtom *  vertex,
OBAtom *  a,
OBAtom *  b 
) [protected]

Angle constructor.

OBAngle ( const OBAngle &  src  ) 

OBAngle copy constructor.

~OBAngle (  )  [inline]

Member Function Documentation

triple< OBAtom *, OBAtom *, OBAtom * > GetAtoms (  )  [protected]

Retrieves the 3 atom pointer for the angle (vertex first).

Returns:
triple of OBAtom pointers

void SortByIndex (  )  [protected]

sorts atoms in angle by order of indices

Referenced by OBAngle::OBAngle(), and OBAngle::SetAtoms().

OBAngle & operator= ( const OBAngle &  src  ) 

OBAngle assignment operator.

bool operator== ( const OBAngle &  other  ) 

OBAngle equality operator, is same angle, NOT same value.

Returns:
boolean equality

void Clear ( void   ) 

Return OBAngle to its original state.

Referenced by OBMol::FindAngles().

double GetAngle (  )  const [inline]

Gets the OBAngle angle value

Returns:
angle in radians

void SetAngle ( double  angle  )  [inline]

Sets the OBAngle to radians

Parameters:
angle in radians

void SetAtoms ( OBAtom *  vertex,
OBAtom *  a,
OBAtom *  b 
)

Sets the 3 atoms in the angle Parameters are pointers to each OBAtom.

Referenced by OBMol::FindAngles().

void SetAtoms ( triple< OBAtom *, OBAtom *, OBAtom * > &  atoms  ) 

Sets the 3 atoms in the angle.

Parameters:
atoms a triple of OBAtom pointers, the first must be the vertex

Friends And Related Function Documentation

friend class OBMol [friend]

friend class OBAngleData [friend]

Member Data Documentation

OBAtom* _vertex [protected]

Referenced by OBAngle::Clear(), OBAngle::GetAtoms(), OBAngle::operator=(), OBAngle::operator==(), and OBAngle::SetAtoms().

std::pair<OBAtom*,OBAtom*> _termini [protected]

Referenced by OBAngle::Clear(), OBAngle::GetAtoms(), OBAngle::operator=(), OBAngle::operator==(), OBAngle::SetAtoms(), and OBAngle::SortByIndex().

double _radians [protected]

Referenced by OBAngle::Clear(), and OBAngle::operator=().

The documentation for this class was generated from the following files: