OpenBabel::OBVibrationData

OBVibrationData Class Reference

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

#include <openbabel/generic.h>

Inheritance diagram for OBVibrationData:

Inheritance graph
[legend]
List of all members.

Public Member Functions

 OBVibrationData ()
 OBVibrationData (const OBVibrationData &)
 ~OBVibrationData ()
OBVibrationData & operator= (const OBVibrationData &)
void SetData (const std::vector< std::vector< vector3 > > &, 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
unsigned int GetNumberOfFrequencies () const
virtual OBGenericData * Clone (OBBase *) 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::string _attr
unsigned int _type
DataOrigin _source

Detailed Description

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

Constructor & Destructor Documentation

OBVibrationData (  ) 

OBVibrationData constructor.

OBVibrationData ( const OBVibrationData &   ) 

OBVibrationData copy constructor.

~OBVibrationData (  )  [inline]

Member Function Documentation

OBVibrationData & operator= ( const OBVibrationData &   ) 

OBVibrationData assignment operator.

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

std::vector< std::vector< vector3 > > GetLx (  )  const [inline]

std::vector<double> GetFrequencies (  )  const [inline]

std::vector<double> GetIntensities (  )  const [inline]

unsigned int GetNumberOfFrequencies (  )  const

Get the number of frequencies.

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

Reimplemented in OBCommentData, OBExternalBondData, OBPairData, OBSetData, OBVirtualBond, OBRingData, OBUnitCell, OBConformerData, OBSymmetryData, OBTorsionData, OBAngleData, OBChiralData, OBSerialNums, OBRateData, OBNasaThermoData, and OBRotamerList.

void SetAttribute ( const std::string &  v  )  [inline, inherited]

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

void SetOrigin ( const DataOrigin  s  )  [inline, inherited]

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

virtual const std::string& GetAttribute (  )  const [inline, virtual, inherited]

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

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, OBPairData, and OBPairTemplate.

virtual DataOrigin GetOrigin (  )  const [inline, virtual, inherited]

Member Data Documentation

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

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

std::vector<double> _vFrequencies [protected]

Harmonic frequencies in inverse centimeters.

std::vector<double> _vIntensities [protected]

Infrared absorption intensities in KM/Mole.

std::string _attr [protected, inherited]

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

unsigned int _type [protected, inherited]

attribute type -- declared for each subclass

DataOrigin _source [protected, inherited]

source of data for accounting

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