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 OBGenericDataClone (OBBase *) const
OBOrbitalDataoperator= (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< OBOrbitalGetAlphaOrbitals ()
std::vector< OBOrbitalGetBetaOrbitals ()
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

Detailed Description

Used to hold information about orbital energies.


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]
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::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().


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