OBAngleData Class Reference

#include <openbabel/generic.h>

Inheritance diagram for OBAngleData:

Public Member Functions
OBAngleData &	operator= (const OBAngleData &)
virtual OBGenericData *	Clone (OBBase *) const
void	Clear ()
unsigned int	FillAngleArray (int **angles, unsigned int &size)
bool	FillAngleArray (std::vector< std::vector< unsigned int > > &angles)
void	SetData (OBAngle &)
size_t	GetSize () const
void	SetAttribute (const std::string &v)
void	SetOrigin (const DataOrigin s)
virtual const std::string &	GetAttribute () const
unsigned int	GetDataType () const
virtual const std::string &	GetValue () const
virtual DataOrigin	GetOrigin () const

Protected Member Functions
	OBAngleData ()
	OBAngleData (const OBAngleData &)
std::vector< OBAngle >	GetData () const

Protected Attributes
std::vector< OBAngle >	_angles
std::string	_attr
unsigned int	_type
DataOrigin	_source

Friends
class	OBMol

Detailed Description

Used to hold all angles in a molecule as generic data for OBMol.

Constructor & Destructor Documentation

OBAngleData() [1/2]

OBAngleData ( )

protected

OBAngleData constructor.

OBAngleData() [2/2]

OBAngleData ( const OBAngleData &  src )

protected

OBAngleData copy constructor.

Member Function Documentation

GetData()

std::vector<OBAngle> GetData ( ) const

inlineprotected

Gets the angle vector data.

Returns

a vector<OBAngle>

operator=()

OBAngleData & operator=

(

const OBAngleData &

src

)

OBAngleData assignment operator.

Clone()

virtual OBGenericData* Clone ( OBBase *  ) const

inlinevirtual

Reimplemented from OBGenericData.

Clear()

void Clear

(

void

)

sets OBAngleData to its original state

FillAngleArray() [1/2]

unsigned int FillAngleArray	(	int **	angles,
		unsigned int &	size
	)

Fills an array with the indices of the atoms in the angle (vertex first)

Parameters

angles	pointer to the pointer to an array of angles atom indices
size	the current number of rows in the array

Returns

int The number of angles

Referenced by OBMolAngleIter::OBMolAngleIter().

FillAngleArray() [2/2]

bool FillAngleArray

(

std::vector< std::vector< unsigned int > > &

angles

)

Fills an array with the indices of the atoms in the angle (vertex first)

Parameters

angles

pointer to the pointer to an array of angles atom indices

Returns

True if successful

SetData()

void SetData

(

OBAngle &

angle

)

Adds a new angle to OBAngleData.

Referenced by OBMol::FindAngles().

GetSize()

size_t GetSize ( ) const

inline

Gets the number of angles stored

Returns

integer count of the number of angles

SetAttribute()

void SetAttribute ( const std::string &  v )

inlineinherited

Set the attribute (key), which can be used to retrieve this data.

Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::ComparePairSecond(), OBMol::DoTransformations(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBMol::GetLSSR(), OBForceField::GetPartialCharges(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

SetOrigin()

void SetOrigin ( const DataOrigin  s )

inlineinherited

Set the origin of this data, which can be used to filter the data.

Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::ComparePairSecond(), OBMol::DoTransformations(), OBMol::FindAngles(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetLSSR(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

GetAttribute()

virtual const std::string& GetAttribute ( ) const

inlinevirtualinherited

Returns

The attribute (key), which can be used to retrieve this data

Referenced by OpenBabel::extract_thermochemistry(), and OBMoleculeFormat::MakeCombinedMolecule().

GetDataType()

unsigned int GetDataType ( ) const

inlineinherited

Returns

the data type for this object as defined in OBGenericDataType

GetValue()

virtual const std::string& GetValue ( ) const

inlinevirtualinherited

Base class returns a default value (the attribute type) but should never be called.

Reimplemented in OBPairData, and OBCommentData.

Referenced by OBDepict::AddAtomLabels(), OBDepict::DrawMolecule(), OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

GetOrigin()

virtual DataOrigin GetOrigin ( ) const

inlinevirtualinherited

Friends And Related Function Documentation

OBMol

friend class OBMol

friend

Member Data Documentation

_angles

std::vector<OBAngle> _angles

protected

Referenced by OBAngleData::Clear(), OBAngleData::FillAngleArray(), OBAngleData::operator=(), and OBAngleData::SetData().

_attr

std::string _attr

protectedinherited

attribute tag (e.g., "UnitCell", "Comment" or "Author")

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

_type

unsigned int _type

protectedinherited

attribute type – declared for each subclass

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

_source

DataOrigin _source

protectedinherited

source of data for accounting

Referenced by OBConformerData::operator=(), OBSymmetryData::operator=(), OBTorsionData::operator=(), and OBAngleData::operator=().

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

• generic.h
• generic.cpp