OBTorsionData Class Reference

Used to hold torsions as generic data for OBMol. More...

#include <openbabel/generic.h>

Inheritance diagram for OBTorsionData:

List of all members.

Public Member Functions

OBTorsionDataoperator= (const OBTorsionData &)
virtual OBGenericDataClone (OBBase *) const
void Clear ()
std::vector< OBTorsionGetData () const
unsigned int GetSize () const
void SetData (OBTorsion &torsion)
bool FillTorsionArray (std::vector< std::vector< unsigned int > > &torsions)
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 Member Functions

 OBTorsionData ()
 OBTorsionData (const OBTorsionData &)

Protected Attributes

std::vector< OBTorsion_torsions
std::string _attr
unsigned int _type
DataOrigin _source

Friends

class OBMol


Detailed Description

Used to hold torsions as generic data for OBMol.

Filled by OBMol::FindTorsions()


Constructor & Destructor Documentation

OBTorsionData (  )  [protected]

OBTorsionData ( const OBTorsionData src  )  [protected]


Member Function Documentation

OBTorsionData & operator= ( const OBTorsionData src  ) 

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

Todo:
Needs to be updated to rebase atom pointers (or use indexes)

Reimplemented from OBGenericData.

void Clear ( void   ) 

std::vector<OBTorsion> GetData (  )  const [inline]

Gets a vector of the OBTorsion objects

Returns:
the vector of torsions

unsigned int GetSize (  )  const [inline]

Gets the number of torsion structs

Returns:
integer count of the number of torsions

void SetData ( OBTorsion torsion  ) 

Referenced by OBMol::FindTorsions().

bool FillTorsionArray ( std::vector< std::vector< unsigned int > > &  torsions  ) 

Fills a vector with the indices of the atoms in torsions (ordered abcd).

Parameters:
torsions reference to the vector of abcd atom sets
Returns:
boolean success

Referenced by OBMolTorsionIter::OBMolTorsionIter().

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]


Friends And Related Function Documentation

friend class OBMol [friend]


Member Data Documentation

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: