OBVibrationData Class Reference

Used to hold the normal modes of a molecule, etc. More...

#include <openbabel/generic.h>

Inheritance diagram for OBVibrationData:

List of all members.

Public Member Functions

 OBVibrationData ()
virtual ~OBVibrationData ()
virtual OBGenericDataClone (OBBase *) const
OBVibrationDataoperator= (const OBVibrationData &)
void SetData (const std::vector< std::vector< vector3 > > &lx, const std::vector< double > &frequencies, const std::vector< double > &intensities)
void SetData (const std::vector< std::vector< vector3 > > &, const std::vector< double > &, const std::vector< double > &, const std::vector< double > &)
std::vector< std::vector
< vector3 > > 
GetLx () const
std::vector< double > GetFrequencies () const
std::vector< double > GetIntensities () const
std::vector< double > GetRamanActivities () const
unsigned int GetNumberOfFrequencies () const
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< std::vector
< vector3 > > 
_vLx
std::vector< double > _vFrequencies
std::vector< double > _vIntensities
std::vector< double > _vRamanActivities
std::string _attr
unsigned int _type
DataOrigin _source

Detailed Description

Used to hold the normal modes of a molecule, etc.


Constructor & Destructor Documentation

OBVibrationData (  )  [inline]
virtual ~OBVibrationData (  )  [inline, virtual]

Member Function Documentation

virtual OBGenericData* Clone ( OBBase  )  const [inline, virtual]

Reimplemented from OBGenericData.

OBVibrationData& operator= ( const OBVibrationData  ) 
void SetData ( const std::vector< std::vector< vector3 > > &  vLx,
const std::vector< double > &  vFrequencies,
const std::vector< double > &  vIntensities 
)

Assign the data.

Parameters:
vLx Normal modes in 1/sqrt(a.u.)
vFrequencies Harmonic frequencies in inverse centimeters
vIntensities Infrared absorption intensities in KM/Mole
void SetData ( const std::vector< std::vector< vector3 > > &  vLx,
const std::vector< double > &  vFrequencies,
const std::vector< double > &  vIntensities,
const std::vector< double > &  vRamanActivities 
)

Assign the data.

Parameters:
vLx Normal modes in 1/sqrt(a.u.)
vFrequencies Harmonic frequencies in inverse centimeters
vIntensities Infrared absorption intensities in KM/Mole
vRamanActivities Raman activities
std::vector< std::vector< vector3 > > GetLx (  )  const [inline]
std::vector<double> GetFrequencies (  )  const [inline]
std::vector<double> GetIntensities (  )  const [inline]
std::vector<double> GetRamanActivities (  )  const [inline]
unsigned int GetNumberOfFrequencies (  )  const

Get the number of frequencies.

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< std::vector< vector3 > > _vLx [protected]

Normal modes in 1/sqrt(a.u.).

Referenced by OBVibrationData::SetData().

std::vector<double> _vFrequencies [protected]

Harmonic frequencies in inverse centimeters.

Referenced by OBVibrationData::GetNumberOfFrequencies(), and OBVibrationData::SetData().

std::vector<double> _vIntensities [protected]

Infrared absorption intensities in KM/Mole.

Referenced by OBVibrationData::SetData().

std::vector<double> _vRamanActivities [protected]

Raman activities.

Referenced by OBVibrationData::SetData().

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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