OBAngleData Class Reference

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

#include <openbabel/generic.h>

Inheritance diagram for OBAngleData:

[legend]

List of all members.

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 &)
unsigned int	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

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Detailed Description

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

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Constructor & Destructor Documentation

OBAngleData

(

)

[protected]

OBAngleData constructor.

OBAngleData

(

const OBAngleData &

src

)

[protected]

OBAngleData copy constructor.

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Member Function Documentation

std::vector<OBAngle> GetData

(

)

const [inline, protected]

Gets the angle vector data.

Returns:

a vector<OBAngle>

OBAngleData & operator=

(

const OBAngleData &

src

)

OBAngleData assignment operator.

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Reimplemented from OBGenericData.

void Clear

(

void

)

sets OBAngleData to its original state

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().

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

void SetData

(

OBAngle &

angle

)

Adds a new angle to OBAngleData.

Referenced by OBMol::FindAngles().

unsigned int GetSize

(

)

const [inline]

Gets the number of angles stored

Returns:

integer count of the number of angles

void SetAttribute

(

const std::string &

v

)

[inline, inherited]

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

Referenced by OBGastChrg::AssignPartialCharges(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBForceField::GetPartialCharges(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

void SetOrigin

(

const DataOrigin

s

)

[inline, inherited]

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

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

virtual const std::string& GetAttribute

(

)

const [inline, virtual, inherited]

Returns:

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

Referenced by OBMoleculeFormat::MakeCombinedMolecule().

unsigned int GetDataType

(

)

const [inline, inherited]

Returns:

the data type for this object as defined in OBGenericDataType

virtual const std::string& GetValue

(

)

const [inline, virtual, inherited]

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

Reimplemented in OBCommentData, and OBPairData.

Referenced by OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

virtual DataOrigin GetOrigin

(

)

const [inline, virtual, inherited]

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Friends And Related Function Documentation

friend class OBMol [friend]

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Member Data Documentation

std::vector<OBAngle> _angles [protected]

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

std::string _attr [protected, inherited]

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

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

unsigned int _type [protected, inherited]

attribute type -- declared for each subclass

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

DataOrigin _source [protected, inherited]

source of data for accounting

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

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

• generic.h
• generic.cpp