OBAngle Class Reference

#include <openbabel/generic.h>

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() [1/3]

OBAngle ( )

protected

Angle default constructor.

OBAngle() [2/3]

OBAngle ( OBAtom *  vertex, OBAtom *  a, OBAtom *  b  )

protected

Angle constructor.

OBAngle() [3/3]

OBAngle

(

const OBAngle &

src

)

OBAngle copy constructor.

~OBAngle()

~OBAngle ( )

inline

Member Function Documentation

GetAtoms()

triple< OBAtom *, OBAtom *, OBAtom * > GetAtoms ( )

protected

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

Returns

triple of OBAtom pointers

SortByIndex()

void SortByIndex ( )

protected

sorts atoms in angle by order of indices

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

operator=()

OBAngle & operator=

(

const OBAngle &

src

)

OBAngle assignment operator.

operator==()

bool operator==

(

const OBAngle &

other

)

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

Returns

boolean equality

Clear()

void Clear

(

void

)

Return OBAngle to its original state.

Referenced by OBMol::FindAngles().

GetAngle()

double GetAngle ( ) const

inline

Gets the OBAngle angle value

Returns

angle in radians

SetAngle()

void SetAngle ( double  angle )

inline

Sets the OBAngle to radians

Parameters

angle

in radians

SetAtoms() [1/2]

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().

SetAtoms() [2/2]

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

OBMol

friend class OBMol

friend

OBAngleData

friend class OBAngleData

friend

Member Data Documentation

_vertex

OBAtom* _vertex

protected

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

_termini

std::pair<OBAtom*,OBAtom*> _termini

protected

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

_radians

double _radians

protected

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

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

• generic.h
• generic.cpp