OBChiralData Class Reference

Used to hold chiral inforamtion about the atom as OBGenericData. More...

#include <openbabel/generic.h>

Inheritance diagram for OBChiralData:

[legend]

List of all members.

Public Member Functions
	OBChiralData ()
	OBChiralData (const OBChiralData &src)
virtual OBGenericData *	Clone (OBBase *) const
OBChiralData &	operator= (const OBChiralData &)
	~OBChiralData ()
void	Clear ()
std::vector< unsigned int >	GetAtom4Refs (atomreftype t) const
unsigned int	GetAtomRef (int a, atomreftype t)
bool	SetAtom4Refs (std::vector< unsigned int > atom4refs, atomreftype t)
int	AddAtomRef (unsigned int atomref, atomreftype t)
unsigned int	GetSize (atomreftype t) 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 Attributes
std::vector< unsigned int >	_atom4refs
std::vector< unsigned int >	_atom4refo
std::vector< unsigned int >	_atom4refc
int	parity
std::string	_attr
unsigned int	_type
DataOrigin	_source
Friends
class	OBMol
class	OBAtom

---

Detailed Description

Used to hold chiral inforamtion about the atom as OBGenericData.

---

Constructor & Destructor Documentation

OBChiralData

(

)

OBChiralData

(

const OBChiralData &

src

)

~OBChiralData

(

)

[inline]

---

Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Reimplemented from OBGenericData.

Referenced by OBMol::operator=().

OBChiralData & operator=

(

const OBChiralData &

src

)

void Clear

(

void

)

std::vector< unsigned int > GetAtom4Refs

(

atomreftype

t

)

const

Returns:

a vector of all 4 atom references of type t

Referenced by OpenBabel::CorrectChirality(), and OBBuilder::CorrectStereoAtoms().

unsigned int GetAtomRef	(	int	a,
		atomreftype	t
	)

Returns:

the atom reference specified by a of type t

Referenced by OBMol::GetNextFragment().

bool SetAtom4Refs	(	std::vector< unsigned int >	atom4refs,
		atomreftype	t
	)

Referenced by OpenBabel::CalcSignedVolume().

int AddAtomRef	(	unsigned int	atomref,
		atomreftype	t
	)

Referenced by OBMol::GetNextFragment().

unsigned int GetSize

(

atomreftype

t

)

const

Returns:

the size of the atom references of a given type t

Referenced by OBMol::GetNextFragment().

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]

friend class OBAtom [friend]

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Member Data Documentation

std::vector<unsigned int> _atom4refs [protected]

input atom references

Referenced by OBChiralData::AddAtomRef(), OBChiralData::Clear(), OBChiralData::GetAtom4Refs(), OBChiralData::GetAtomRef(), OBChiralData::GetSize(), OBChiralData::OBChiralData(), OBChiralData::operator=(), and OBChiralData::SetAtom4Refs().

std::vector<unsigned int> _atom4refo [protected]

output atom references

Referenced by OBChiralData::AddAtomRef(), OBChiralData::Clear(), OBChiralData::GetAtom4Refs(), OBChiralData::GetAtomRef(), OBChiralData::GetSize(), OBChiralData::OBChiralData(), OBChiralData::operator=(), and OBChiralData::SetAtom4Refs().

std::vector<unsigned int> _atom4refc [protected]

calcvolume references

Referenced by OBChiralData::AddAtomRef(), OBChiralData::Clear(), OBChiralData::GetAtom4Refs(), OBChiralData::GetAtomRef(), OBChiralData::GetSize(), OBChiralData::OBChiralData(), OBChiralData::operator=(), and OBChiralData::SetAtom4Refs().

int parity [protected]

The parity of the vector (of length 4) 1234 returns 0, 1243 returns 1

Referenced by OBChiralData::Clear(), OBChiralData::OBChiralData(), and OBChiralData::operator=().

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