OBTorsionData Class Reference

#include <openbabel/generic.h>

Inheritance diagram for OBTorsionData:

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

Detailed Description

Used to hold torsions as generic data for OBMol.

Filled by OBMol::FindTorsions()

Constructor & Destructor Documentation

OBTorsionData() [1/2]

OBTorsionData ( )

protected

OBTorsionData() [2/2]

OBTorsionData ( const OBTorsionData &  src )

protected

Member Function Documentation

operator=()

OBTorsionData & operator=

(

const OBTorsionData &

src

)

Clone()

virtual OBGenericData* Clone ( OBBase *  ) const

inlinevirtual

Todo:

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

Reimplemented from OBGenericData.

Clear()

void Clear

(

void

)

GetData()

std::vector<OBTorsion> GetData ( ) const

inline

Gets a vector of the OBTorsion objects

Returns

the vector of torsions

GetSize()

size_t GetSize ( ) const

inline

Gets the number of torsion structs

Returns

integer count of the number of torsions

SetData()

void SetData

(

OBTorsion &

torsion

)

Referenced by OBMol::FindTorsions().

FillTorsionArray()

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().

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

_torsions

std::vector<OBTorsion> _torsions

protected

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