OBSerialNums Class Reference

Defines a map between serial numbers (e.g., in a PDB file) and OBAtom objects inside a molecule. More...

#include <openbabel/generic.h>

Inheritance diagram for OBSerialNums:

List of all members.

Public Member Functions
	OBSerialNums ()
	OBSerialNums (const OBSerialNums &cp)
virtual OBGenericData *	Clone (OBBase *) const
std::map< int, OBAtom * > &	GetData ()
void	SetData (std::map< int, OBAtom * > &sm)
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::map< int, OBAtom * >	_serialMap
std::string	_attr
unsigned int	_type
DataOrigin	_source

---

Detailed Description

Defines a map between serial numbers (e.g., in a PDB file) and OBAtom objects inside a molecule.

---

Constructor & Destructor Documentation

OBSerialNums

(

)

[inline]

Referenced by OBSerialNums::Clone().

OBSerialNums

(

const OBSerialNums &

cp )

[inline]

---

Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Member variables contain OBAtom pointers, so copying only valid within same molecule, unless the code is modified, as in OBRotamerList

Reimplemented from OBGenericData.

std::map<int,OBAtom*>& GetData

(

)

[inline]

void SetData

(

std::map< int, OBAtom * > &

sm )

[inline]

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]

---

Member Data Documentation

std::map<int, OBAtom*> _serialMap [protected]

map between serial num

Referenced by OBSerialNums::GetData(), OBSerialNums::OBSerialNums(), and OBSerialNums::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=().

---

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

• generic.h