OBVibrationData Class Reference
Used to hold the normal modes of a molecule, etc. More...
#include <openbabel/generic.h>
Public Member Functions | |
| OBVibrationData () | |
| virtual | ~OBVibrationData () |
| virtual OBGenericData * | Clone (OBBase *) const |
| 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 |
| 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 | ( | ) | [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
| 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.
| void SetAttribute | ( | const std::string & | v | ) | [inline, inherited] |
Set the attribute (key), which can be used to retrieve this data.
Referenced by OBGastChrg::AssignPartialCharges(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBForceField::GetPartialCharges(), 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::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), 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 OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().
| virtual DataOrigin GetOrigin | ( | ) | const [inline, virtual, inherited] |
Member Data Documentation
std::vector<double> _vFrequencies [protected] |
Harmonic frequencies in inverse centimeters.
Referenced by OBVibrationData::GetNumberOfFrequencies(), and OBVibrationData::SetData().
std::vector<double> _vIntensities [protected] |
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=().
The documentation for this class was generated from the following files:
