OBTorsion Class Reference

#include <openbabel/generic.h>

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

Detailed Description

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

Constructor & Destructor Documentation

OBTorsion() [1/3]

OBTorsion ( )

inlineprotected

OBTorsion() [2/3]

OBTorsion ( OBAtom *  a, OBAtom *  b, OBAtom *  c, OBAtom *  d  )

protected

OBTorsion constructor.

OBTorsion() [3/3]

OBTorsion

(

const OBTorsion &

src

)

OBTorsion copy constructor.

~OBTorsion()

~OBTorsion ( )

inline

Member Function Documentation

GetTorsions()

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

protected

Returns all the 4 atom sets in OBTorsion.

operator=()

OBTorsion & operator=

(

const OBTorsion &

src

)

OBTorsion assignment operator.

Clear()

void Clear

(

void

)

Returns the OBTorsion to its original state.

Referenced by OBMol::FindTorsions().

Empty()

bool Empty ( )

inline

Referenced by OBTorsion::AddTorsion().

AddTorsion() [1/2]

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

adds a new torsion to the OBTorsion object

Referenced by OBMol::FindTorsions().

AddTorsion() [2/2]

bool AddTorsion

(

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

atoms

)

adds a new torsion to the OBTorsion object

SetAngle()

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

SetData()

bool SetData ( OBBond *  )

inline

GetAngle()

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

GetBondIdx()

unsigned int GetBondIdx

(

)

Gets the bond index of the central bond

Returns

int bond index

GetSize()

size_t GetSize ( ) const

inline

Referenced by OBMol::FindTorsions().

GetBC()

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

inline

Gets the two central atoms of ABCD torsion

Returns

pair<OBAtom*,OBAtom*>

GetADs()

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

IsProtonRotor()

bool IsProtonRotor

(

)

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

Returns

boolean

Friends And Related Function Documentation

OBMol

friend class OBMol

friend

OBTorsionData

friend class OBTorsionData

friend

Member Data Documentation

_bc

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

protected

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

_ads

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::operator=(), and OBTorsion::SetAngle().

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

• generic.h
• generic.cpp