OBOrbitalData Class Reference

#include <openbabel/generic.h>

Inheritance diagram for OBOrbitalData:

Public Member Functions
	OBOrbitalData ()
virtual	~OBOrbitalData ()
virtual OBGenericData *	Clone (OBBase *) const
OBOrbitalData &	operator= (const OBOrbitalData &)
void	SetAlphaOrbitals (std::vector< OBOrbital > orbitalList)
void	SetBetaOrbitals (std::vector< OBOrbital > orbitalList)
void	SetHOMO (int alpha, int beta=0)
void	SetOpenShell (bool openShell)
bool	IsOpenShell ()
unsigned int	GetAlphaHOMO ()
unsigned int	GetBetaHOMO ()
std::vector< OBOrbital >	GetAlphaOrbitals ()
std::vector< OBOrbital >	GetBetaOrbitals ()
void	LoadClosedShellOrbitals (std::vector< double > energies, std::vector< std::string > symmetries, unsigned int alphaHOMO)
void	LoadAlphaOrbitals (std::vector< double > energies, std::vector< std::string > symmetries, unsigned int alphaHOMO)
void	LoadBetaOrbitals (std::vector< double > energies, std::vector< std::string > symmetries, unsigned int betaHOMO)
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< OBOrbital >	_alphaOrbitals
std::vector< OBOrbital >	_betaOrbitals
unsigned int	_alphaHOMO
unsigned int	_betaHOMO
bool	_openShell
std::string	_attr
unsigned int	_type
DataOrigin	_source

Detailed Description

Used to hold information about orbital energies.

Constructor & Destructor Documentation

OBOrbitalData()

OBOrbitalData ( )

inline

~OBOrbitalData()

virtual ~OBOrbitalData ( )

inlinevirtual

Member Function Documentation

Clone()

virtual OBGenericData* Clone ( OBBase *  ) const

inlinevirtual

Reimplemented from OBGenericData.

operator=()

OBOrbitalData& operator=

(

const OBOrbitalData &

)

SetAlphaOrbitals()

void SetAlphaOrbitals ( std::vector< OBOrbital >  orbitalList )

inline

SetBetaOrbitals()

void SetBetaOrbitals ( std::vector< OBOrbital >  orbitalList )

inline

SetHOMO()

void SetHOMO ( int  alpha, int  beta = 0  )

inline

SetOpenShell()

void SetOpenShell ( bool  openShell )

inline

IsOpenShell()

bool IsOpenShell ( )

inline

GetAlphaHOMO()

unsigned int GetAlphaHOMO ( )

inline

GetBetaHOMO()

unsigned int GetBetaHOMO ( )

inline

GetAlphaOrbitals()

std::vector<OBOrbital> GetAlphaOrbitals ( )

inline

GetBetaOrbitals()

std::vector<OBOrbital> GetBetaOrbitals ( )

inline

LoadClosedShellOrbitals()

void LoadClosedShellOrbitals	(	std::vector< double >	energies,
		std::vector< std::string >	symmetries,
		unsigned int	alphaHOMO
	)

Convenience function for common cases of closed-shell calculations – pass the energies and symmetries This method will fill the OBOrbital objects for you.

LoadAlphaOrbitals()

void LoadAlphaOrbitals	(	std::vector< double >	energies,
		std::vector< std::string >	symmetries,
		unsigned int	alphaHOMO
	)

Convenience function to load alpha orbitals in an open-shell calculation.

LoadBetaOrbitals()

void LoadBetaOrbitals	(	std::vector< double >	energies,
		std::vector< std::string >	symmetries,
		unsigned int	betaHOMO
	)

Convenience function to load beta orbitals in an open-shell calculation.

SetAttribute()

void SetAttribute ( const std::string &  v )

inlineinherited

Set the attribute (key), which can be used to retrieve this data.

Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::ComparePairSecond(), OBMol::DoTransformations(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBMol::GetLSSR(), OBForceField::GetPartialCharges(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

SetOrigin()

void SetOrigin ( const DataOrigin  s )

inlineinherited

Set the origin of this data, which can be used to filter the data.

Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::ComparePairSecond(), OBMol::DoTransformations(), OBMol::FindAngles(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetLSSR(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

GetAttribute()

virtual const std::string& GetAttribute ( ) const

inlinevirtualinherited

Returns

The attribute (key), which can be used to retrieve this data

Referenced by OpenBabel::extract_thermochemistry(), and OBMoleculeFormat::MakeCombinedMolecule().

GetDataType()

unsigned int GetDataType ( ) const

inlineinherited

Returns

the data type for this object as defined in OBGenericDataType

GetValue()

virtual const std::string& GetValue ( ) const

inlinevirtualinherited

Base class returns a default value (the attribute type) but should never be called.

Reimplemented in OBPairData, and OBCommentData.

Referenced by OBDepict::AddAtomLabels(), OBDepict::DrawMolecule(), OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

GetOrigin()

virtual DataOrigin GetOrigin ( ) const

inlinevirtualinherited

Member Data Documentation

_alphaOrbitals

std::vector<OBOrbital> _alphaOrbitals

protected

List of orbitals. In case of unrestricted calculations, this contains the alpha spin-orbitals.

_betaOrbitals

std::vector<OBOrbital> _betaOrbitals

protected

Only used if needed (e.g., unrestricted calculations)

_alphaHOMO

unsigned int _alphaHOMO

protected

Highest occupied molecular orbital for _alphaOrbitals.

_betaHOMO

unsigned int _betaHOMO

protected

Highest occupied for _betaOrbitals (if needed)

_openShell

bool _openShell

protected

Whether we store both alpha and beta spin-orbitals (i.e., a restricted open-shell or unrestricted calc.)

_attr

std::string _attr

protectedinherited

attribute tag (e.g., "UnitCell", "Comment" or "Author")

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

_type

unsigned int _type

protectedinherited

attribute type – declared for each subclass

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

_source

DataOrigin _source

protectedinherited

source of data for accounting

Referenced by OBConformerData::operator=(), OBSymmetryData::operator=(), OBTorsionData::operator=(), and OBAngleData::operator=().

---

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

• generic.h
• generic.cpp