OBSymmetryData Class Reference

Used to hold the point-group and/or space-group symmetry. More...

#include <openbabel/generic.h>

Inheritance diagram for OBSymmetryData:

List of all members.

Public Member Functions

 OBSymmetryData ()
 OBSymmetryData (const OBSymmetryData &)
virtual OBGenericDataClone (OBBase *) const
 ~OBSymmetryData ()
OBSymmetryDataoperator= (const OBSymmetryData &)
void SetData (std::string pg, std::string sg="")
void SetPointGroup (std::string pg)
void SetSpaceGroup (std::string sg)
std::string GetPointGroup ()
std::string GetSpaceGroup ()
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::string _spaceGroup
std::string _pointGroup
std::string _attr
unsigned int _type
DataOrigin _source


Detailed Description

Used to hold the point-group and/or space-group symmetry.

Todo:
Add support for translation between symbol notations. Add symmetry perception routines.

Constructor & Destructor Documentation

OBSymmetryData (  ) 

OBSymmetryData ( const OBSymmetryData src  ) 

~OBSymmetryData (  )  [inline]


Member Function Documentation

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

Reimplemented from OBGenericData.

OBSymmetryData & operator= ( const OBSymmetryData src  ) 

void SetData ( std::string  pg,
std::string  sg = "" 
) [inline]

void SetPointGroup ( std::string  pg  )  [inline]

void SetSpaceGroup ( std::string  sg  )  [inline]

std::string GetPointGroup (  )  [inline]

std::string GetSpaceGroup (  )  [inline]

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

void SetOrigin ( const DataOrigin  s  )  [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 OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

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


Member Data Documentation

std::string _spaceGroup [protected]

std::string _pointGroup [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().


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