OBRotationData Class Reference

Used to hold the rotational constants and symmetry numbers. More...

#include <openbabel/generic.h>

Inheritance diagram for OBRotationData:
OBGenericData

List of all members.

Public Types

enum  RType { UNKNOWN, ASYMMETRIC, SYMMETRIC, LINEAR }

Public Member Functions

 OBRotationData ()
virtual ~OBRotationData ()
virtual OBGenericDataClone (OBBase *) const
void SetData (RType RotorType, std::vector< double > RotationalConstants, int SymmetryNumber)
std::vector< double > GetRotConsts () const
int GetSymmetryNumber () const
RType GetRotorType () 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< double > RotConsts
int SymNum
RType type
std::string _attr
unsigned int _type
DataOrigin _source

Detailed Description

Used to hold the rotational constants and symmetry numbers.


Member Enumeration Documentation

enum RType
Enumerator:
UNKNOWN 
ASYMMETRIC 
SYMMETRIC 
LINEAR 

Constructor & Destructor Documentation

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

Member Function Documentation

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

Reimplemented from OBGenericData.

void SetData ( RType  RotorType,
std::vector< double >  RotationalConstants,
int  SymmetryNumber 
) [inline]
std::vector<double> GetRotConsts (  ) const [inline]
Returns:
Rotational constants in GHz
int GetSymmetryNumber (  ) const [inline]
RType GetRotorType (  ) const [inline]
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<double> RotConsts [protected]

Rotational constants in GHz.

int SymNum [protected]

Rotational Symmetry Number.

RType type [protected]

linear, symmetric or asymmetric top

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 file:
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