OBTorsion Class Reference

Used to hold the torsion data for a single rotatable bond and all four atoms around it. More...

#include <openbabel/generic.h>

List of all members.

Public Member Functions
	OBTorsion (const OBTorsion &)
	~OBTorsion ()
OBTorsion &	operator= (const OBTorsion &)
void	Clear ()
bool	Empty ()
bool	AddTorsion (OBAtom *a, OBAtom *b, OBAtom *c, OBAtom *d)
bool	AddTorsion (quad< OBAtom *, OBAtom *, OBAtom *, OBAtom * > &atoms)
bool	SetAngle (double radians, unsigned int index=0)
bool	SetData (OBBond *)
bool	GetAngle (double &radians, unsigned int index=0)
unsigned int	GetBondIdx ()
size_t	GetSize () const
std::pair< OBAtom *, OBAtom * >	GetBC ()
std::vector< triple< OBAtom *, OBAtom *, double > >	GetADs ()
bool	IsProtonRotor ()
Protected Member Functions
	OBTorsion ()
	OBTorsion (OBAtom *, OBAtom *, OBAtom *, OBAtom *)
std::vector< quad< OBAtom *, OBAtom *, OBAtom *, OBAtom * > >	GetTorsions ()
Protected Attributes
std::pair< OBAtom *, OBAtom * >	_bc
std::vector< triple< OBAtom *, OBAtom *, double > >	_ads
Friends
class	OBMol
class	OBTorsionData

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Detailed Description

Used to hold the torsion data for a single rotatable bond and all four atoms around it.

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Constructor & Destructor Documentation

OBTorsion

(

)

[inline, protected]

OBTorsion	(	OBAtom *	a,
		OBAtom *	b,
		OBAtom *	c,
		OBAtom *	d
	)		[protected]

OBTorsion constructor.

OBTorsion

(

const OBTorsion &

src )

OBTorsion copy constructor.

~OBTorsion

(

)

[inline]

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Member Function Documentation

vector< quad< OBAtom *, OBAtom *, OBAtom *, OBAtom * > > GetTorsions

(

)

[protected]

Returns all the 4 atom sets in OBTorsion.

OBTorsion & operator=

(

const OBTorsion &

src )

OBTorsion assignment operator.

void Clear

(

void

)

Returns the OBTorsion to its original state.

Referenced by OBMol::FindTorsions().

bool Empty

(

)

[inline]

Referenced by OBTorsion::AddTorsion().

bool AddTorsion	(	OBAtom *	a,
		OBAtom *	b,
		OBAtom *	c,
		OBAtom *	d
	)

adds a new torsion to the OBTorsion object

Referenced by OBMol::FindTorsions().

bool AddTorsion

(

quad< OBAtom *, OBAtom *, OBAtom *, OBAtom * > &

atoms )

adds a new torsion to the OBTorsion object

bool SetAngle	(	double	radians,
		unsigned int	index = 0
	)

Sets the angle of a torsion in OBTorsion.

Parameters:

radians	the value to assign to the torsion
index	the index into the torsion of the OBTorsion

Returns:

boolean success

bool SetData

(

OBBond *

)

[inline]

bool GetAngle	(	double &	radians,
		unsigned int	index = 0
	)

Obtains the angle of a torsion in OBTorsion.

Parameters:

radians	the value of the angle is set here
index	the index into the torsion of the OBTorsion

Returns:

boolean success

unsigned int GetBondIdx

(

)

Gets the bond index of the central bond

Returns:

int bond index

size_t GetSize

(

)

const [inline]

Referenced by OBMol::FindTorsions().

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

(

)

[inline]

Gets the two central atoms of ABCD torsion

Returns:

pair<OBAtom*,OBAtom*>

std::vector<triple<OBAtom*,OBAtom*,double> > GetADs

(

)

[inline]

Gets the vector of distal atoms of ABCD torsion

Returns:

vector of A,D atom pointers and a double

bool IsProtonRotor

(

)

determines if torsion has only protons on either the a or d end

Returns:

boolean

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Friends And Related Function Documentation

friend class OBMol [friend]

friend class OBTorsionData [friend]

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Member Data Documentation

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

Referenced by OBTorsion::AddTorsion(), OBTorsion::Clear(), OBTorsion::GetBondIdx(), OBTorsion::GetTorsions(), OBTorsion::OBTorsion(), and OBTorsion::operator=().

std::vector<triple<OBAtom*,OBAtom*,double> > _ads [protected]

double is angle in radians

Referenced by OBTorsion::AddTorsion(), OBTorsion::Clear(), OBTorsion::GetAngle(), OBTorsion::GetTorsions(), OBTorsion::IsProtonRotor(), OBTorsion::OBTorsion(), OBTorsion::operator=(), and OBTorsion::SetAngle().

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

• generic.h
• generic.cpp