Base Class. More...

#include <openbabel/base.h>

Inheritance diagram for OBBase:

Public Member Functions
virtual	~OBBase ()
virtual bool	Clear ()
virtual OBBase *	DoTransformations (const std::map< std::string, std::string > , OBConversion )
template<class T >
T *	CastAndClear (bool clear=true)
virtual const char *	GetTitle (bool replaceNewlines=true) const
virtual void	SetTitle (const char *)
Generic data handling methods (via OBGenericData)
bool	HasData (const std::string &)
bool	HasData (const char *)
bool	HasData (const unsigned int type)
void	DeleteData (unsigned int type)
void	DeleteData (OBGenericData *)
void	DeleteData (std::vector< OBGenericData * > &)
bool	DeleteData (const std::string &s)
void	SetData (OBGenericData *d)
void	CloneData (OBGenericData *d)
size_t	DataSize () const
OBGenericData *	GetData (const unsigned int type)
OBGenericData *	GetData (const std::string &)
OBGenericData *	GetData (const char *)
std::vector< OBGenericData * >	GetAllData (const unsigned int type)
std::vector< OBGenericData * > &	GetData ()
std::vector< OBGenericData * >	GetData (DataOrigin source)
OBDataIterator	BeginData ()
OBDataIterator	EndData ()
Static Public Member Functions
static const char *	ClassDescription ()
Protected Attributes
std::vector< OBGenericData * >	_vdata

Detailed Description

Base Class.

The various classes (Atom, Bond, Molecule) inherit from base classes-- OBBase is largely a placeholder class. It also allows adding, deleting, and retrieving OBGenericData objects, which are ways to store arbitrary data for any atom, bond, molecule, or residue.

For example, a graphics program may want to allow users to add labels to individual atoms:

  string atomLabel; // e.g., from the user adding annotation to an atom
  if (!atom.HasData("UserLabel")) // stored textual data as an OBPairData
  {
     OBPairData *label = new OBPairData;
     label->SetAttribute("UserLabel");
     label->SetValue(atomLabel);
     label->SetOrigin(userInput); // set by user, not by Open Babel

     atom.SetData(label);
  }

This class is also important in the OBConversion class. Any derived class of OBBase can be supported in reading or writing data. While most OBFormat "translators" are designed around reading molecular data, the OBConversion framework can support any base object. For example OBReaction supports reading and writing reaction files, OBGrid supports reading and writing 2D or 3D "grids" of numeric data.

Therefore if you want to expand the range of input or output via the OBConversion and OBFormat classes, you will also need to make sure you define an appropriate derived class from OBBase.

Constructor & Destructor Documentation

virtual ~OBBase ( ) [inline, virtual]

Member Function Documentation

bool Clear ( void ) [virtual]

Clear any and all data associated with this object.

This method can be called by OBConversion::Read() before reading data. Derived classes should be sure to call OBBase::Clear() to remove inherited generic data.

Returns:: Whether the call was successful.

Since:: version 2.1.

Reimplemented in OBAtom, OBMol, OBReaction, and OBResidue.

Referenced by OBResidue::Clear().

virtual OBBase* DoTransformations	(	const std::map< std::string, std::string > *	,
		OBConversion *
	)		`[inline, virtual]`

Perform a set of transformations specified by the user

Typically these are program options to filter or modify an object For example, see OBMol::DoTransformations() and OBMol::ClassDescription() Base type does nothing

Reimplemented in OBMol.

static const char* ClassDescription ( ) [inline, static]