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:
OBGenericData

List of all members.

Public Member Functions

 OBSerialNums ()
 OBSerialNums (const OBSerialNums &cp)
virtual OBGenericDataClone (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]
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]
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().


The documentation for this class was generated from the following file:
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines