OBBase Class Reference

Base Class. More...

#include <openbabel/base.h>

Inheritance diagram for OBBase:

[legend]

List of all members.

Public Member Functions
virtual	~OBBase ()
virtual bool	Clear ()
virtual OBBase *	DoTransformations (const std::map< std::string, std::string > *)
template<class T>
T *	CastAndClear (bool clear=true)
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)
unsigned int	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

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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.

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Constructor & Destructor Documentation

virtual ~OBBase

(

)

[inline, virtual]

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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, and OBResidue.

Referenced by OBResidue::Clear(), OBMol::Clear(), and OBAtom::Clear().

virtual OBBase* DoTransformations

(

const std::map< std::string, std::string > *

)

[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()

Reimplemented in OBMol.

static const char* ClassDescription

(

)

[inline, static]

Returns:

A list of descriptions of command-line options for DoTransformations()

Reimplemented in OBMol, and OBReaction.

T* CastAndClear

(

bool

clear = true

)

[inline]

By default clears the object. Called from ReadMolecule of most format classes.

bool HasData

(

const std::string &

s

)

Returns:

whether the generic attribute/value pair exists

Referenced by OBMol::AddAtom(), OBMol::FindAngles(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBForceField::GetConformers(), OBForceField::GetCoordinates(), OBMol::GetEnergies(), OBMol::GetEnergy(), OBMol::GetSSSR(), OBBase::HasData(), OBDescriptor::MatchPairData(), OBMol::NewAtom(), OBMol::operator=(), and OBMol::SetEnergies().

bool HasData

(

const char *

s

)

Returns:

whether the generic attribute/value pair exists

bool HasData

(

const unsigned int

type

)

Returns:

whether the generic attribute/value pair exists, for a given OBGenericDataType

void DeleteData

(

unsigned int

type

)

Delete any data matching the given OBGenericDataType.

Referenced by OBMol::AddAtom(), OBMol::BeginModify(), OBBuilder::CorrectStereoBonds(), OBDescriptor::DeleteProperties(), OBMol::FindSSSR(), OBMol::NewAtom(), and OBForceField::Setup().

void DeleteData

(

OBGenericData *

gd

)

Delete the given generic data from this object.

void DeleteData

(

std::vector< OBGenericData * > &

vg

)

Delete all of the given generic data from this object.

bool DeleteData

(

const std::string &

s

)

Deletes the generic data with the specified attribute, returning false if not found.

void SetData

(

OBGenericData *

d

)

[inline]

Adds a data object; does nothing if d==NULL.

Referenced by OBMol::AddBond(), OBGastChrg::AssignPartialCharges(), OpenBabel::CalcSignedVolume(), OBMol::DoTransformations(), OBAtom::Duplicate(), OBMol::FindAngles(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBForceField::GetConformers(), OBForceField::GetCoordinates(), OBMol::GetEnergies(), OBMol::GetEnergy(), OBMol::GetFormula(), OBMol::GetNextFragment(), OBMol::GetSSSR(), OBMoleculeFormat::MakeCombinedMolecule(), OBMol::operator=(), OBDescriptor::PredictAndSave(), OBMol::SetEnergies(), and OBMol::SetFormula().

void CloneData

(

OBGenericData *

d

)

Adds a copy of a data object; does nothing if d == NULL

Since:

version 2.2

unsigned int DataSize

(

)

const [inline]

Returns:

the number of OBGenericData items attached to this molecule.

OBGenericData * GetData

(

const unsigned int

type

)

Returns:

the first matching data for a given type from OBGenericDataType or NULL if nothing matches

Referenced by OpenBabel::CalcSignedVolume(), OpenBabel::CorrectChirality(), OBDescriptor::FilterCompare(), OBForceField::GetConformers(), OBForceField::GetCoordinates(), OBMol::GetNextFragment(), OBDescriptor::GetValues(), OBMoleculeFormat::MakeCombinedMolecule(), OBMolAngleIter::OBMolAngleIter(), OBMolRingIter::OBMolRingIter(), OBMolTorsionIter::OBMolTorsionIter(), OBMol::operator=(), and OBDescriptor::PredictAndSave().

OBGenericData * GetData

(

const std::string &

s

)

Returns:

any data matching the given attribute name or NULL if nothing matches

the value given an attribute name

OBGenericData * GetData

(

const char *

s

)

Returns:

any data matching the given attribute name or NULL if nothing matches

the value given an attribute name

std::vector< OBGenericData * > GetAllData

(

const unsigned int

type

)

Returns:

the all matching data for a given type from OBGenericDataType or an empty vector if nothing matches

Since:

version 2.2

std::vector<OBGenericData*>& GetData

(

)

[inline]

Returns:

all data, suitable for iterating

Referenced by OBMol::BeginModify(), OBMol::DoTransformations(), OBMol::FindSSSR(), OBBase::GetData(), OBMol::GetEnergies(), OBMol::GetEnergy(), OBMol::GetFormula(), OBMol::GetSSSR(), OBMol::SetEnergies(), and OBMol::SetFormula().

std::vector< OBGenericData * > GetData

(

DataOrigin

source

)

Returns:

all data with a specific origin, suitable for iterating

OBDataIterator BeginData

(

)

[inline]

Returns:

An iterator pointing to the beginning of the data

Referenced by OBMol::AddAtom(), OBAtom::Duplicate(), OBMoleculeFormat::MakeCombinedMolecule(), OBMol::NewAtom(), and OBMol::operator=().

OBDataIterator EndData

(

)

[inline]

Returns:

An iterator pointing to the end of the data

Referenced by OBMol::AddAtom(), OBAtom::Duplicate(), OBMoleculeFormat::MakeCombinedMolecule(), OBMol::NewAtom(), and OBMol::operator=().

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Member Data Documentation

std::vector<OBGenericData*> _vdata [protected]

Custom data.

Referenced by OBBase::Clear(), OBBase::CloneData(), OBBase::DeleteData(), OBAtom::Duplicate(), OBBase::GetAllData(), OBBase::GetData(), OBBase::HasData(), OBBond::OBBond(), OBMol::OBMol(), and OBResidue::OBResidue().

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

• base.h
• base.cpp