OBOrbitalData Class Reference

Used to hold information about orbital energies. More...

#include <openbabel/generic.h>

Inheritance diagram for OBOrbitalData:

List of all members.

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

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Detailed Description

Used to hold information about orbital energies.

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Constructor & Destructor Documentation

OBOrbitalData

(

)

[inline]

virtual ~OBOrbitalData

(

)

[inline, virtual]

---

Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Reimplemented from OBGenericData.

OBOrbitalData& operator=

(

const OBOrbitalData &

)

void SetAlphaOrbitals

(

std::vector< OBOrbital >

orbitalList )

[inline]

void SetBetaOrbitals

(

std::vector< OBOrbital >

orbitalList )

[inline]

void SetHOMO	(	int	alpha,
		int	beta = 0
	)		[inline]

void SetOpenShell

(

bool

openShell )

[inline]

bool IsOpenShell

(

)

[inline]

unsigned int GetAlphaHOMO

(

)

[inline]

unsigned int GetBetaHOMO

(

)

[inline]

std::vector<OBOrbital> GetAlphaOrbitals

(

)

[inline]

std::vector<OBOrbital> GetBetaOrbitals

(

)

[inline]

void LoadClosedShellOrbitals	(	std::vector< double >	energies,
		std::vector< std::string >	symmetries,
		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.

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

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

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

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

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]

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Member Data Documentation

std::vector<OBOrbital> _alphaOrbitals [protected]

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

Referenced by OBOrbitalData::LoadAlphaOrbitals(), and OBOrbitalData::LoadClosedShellOrbitals().

std::vector<OBOrbital> _betaOrbitals [protected]

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

Referenced by OBOrbitalData::LoadBetaOrbitals(), and OBOrbitalData::LoadClosedShellOrbitals().

unsigned int _alphaHOMO [protected]

Highest occupied molecular orbital for _alphaOrbitals.

Referenced by OBOrbitalData::LoadAlphaOrbitals(), and OBOrbitalData::LoadClosedShellOrbitals().

unsigned int _betaHOMO [protected]

Highest occupied for _betaOrbitals (if needed)

Referenced by OBOrbitalData::LoadBetaOrbitals(), and OBOrbitalData::LoadClosedShellOrbitals().

bool _openShell [protected]

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

Referenced by OBOrbitalData::LoadAlphaOrbitals(), OBOrbitalData::LoadBetaOrbitals(), and OBOrbitalData::LoadClosedShellOrbitals().

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=().

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

• generic.h
• generic.cpp