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

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Detailed Description

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

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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]

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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

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Friends And Related Function Documentation

friend class OBMol [friend]

friend class OBAngleData [friend]

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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=().

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

• generic.h
• generic.cpp