OBTorsionData Class Reference

Used to hold torsions as generic data for OBMol. More...

#include <openbabel/generic.h>

Inheritance diagram for OBTorsionData:

List of all members.

Public Member Functions
OBTorsionData &	operator= (const OBTorsionData &)
virtual OBGenericData *	Clone (OBBase *) const
void	Clear ()
std::vector< OBTorsion >	GetData () const
size_t	GetSize () const
void	SetData (OBTorsion &torsion)
bool	FillTorsionArray (std::vector< std::vector< unsigned int > > &torsions)
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
	OBTorsionData ()
	OBTorsionData (const OBTorsionData &)
Protected Attributes
std::vector< OBTorsion >	_torsions
std::string	_attr
unsigned int	_type
DataOrigin	_source
Friends
class	OBMol

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Detailed Description

Used to hold torsions as generic data for OBMol.

Filled by OBMol::FindTorsions()

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Constructor & Destructor Documentation

OBTorsionData

(

)

[protected]

OBTorsionData

(

const OBTorsionData &

src )

[protected]

---

Member Function Documentation

OBTorsionData & operator=

(

const OBTorsionData &

src )

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Todo:

Needs to be updated to rebase atom pointers (or use indexes)

Reimplemented from OBGenericData.

void Clear

(

void

)

std::vector<OBTorsion> GetData

(

)

const [inline]

Gets a vector of the OBTorsion objects

Returns:

the vector of torsions

size_t GetSize

(

)

const [inline]

Gets the number of torsion structs

Returns:

integer count of the number of torsions

void SetData

(

OBTorsion &

torsion )

Referenced by OBMol::FindTorsions().

bool FillTorsionArray

(

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

torsions )

Fills a vector with the indices of the atoms in torsions (ordered abcd)

Parameters:

torsions

reference to the vector of abcd atom sets

Returns:

boolean success

Referenced by OBMolTorsionIter::OBMolTorsionIter().

void SetAttribute

(

const std::string &

v )

[inline, inherited]

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

Referenced by OBGastChrg::AssignPartialCharges(), OBMol::DoTransformations(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBMol::GetLSSR(), OBForceField::GetPartialCharges(), OBMol::GetSSSR(), 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::FindLSSR(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetLSSR(), 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 OBDepict::DrawMolecule(), 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<OBTorsion> _torsions [protected]

Referenced by OBTorsionData::Clear(), OBTorsionData::FillTorsionArray(), OBTorsionData::operator=(), and OBTorsionData::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