OBChiralData Class Reference

Used to hold chiral inforamtion about the atom as OBGenericData. More...

#include <openbabel/generic.h>

Inheritance diagram for OBChiralData:

Inheritance graph
[legend]

List of all members.

Public Member Functions

 OBChiralData ()
 OBChiralData (const OBChiralData &src)
virtual OBGenericData * Clone (OBBase *) const
OBChiralData & operator= (const OBChiralData &)
 ~OBChiralData ()
void Clear ()
std::vector< unsigned int > GetAtom4Refs (atomreftype t) const
unsigned int GetAtomRef (int a, atomreftype t)
bool SetAtom4Refs (std::vector< unsigned int > atom4refs, atomreftype t)
int AddAtomRef (unsigned int atomref, atomreftype t)
unsigned int GetSize (atomreftype t) 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< unsigned int > _atom4refs
std::vector< unsigned int > _atom4refo
std::vector< unsigned int > _atom4refc
int parity
std::string _attr
unsigned int _type
DataOrigin _source

Friends

class OBMol
class OBAtom

Detailed Description

Used to hold chiral inforamtion about the atom as OBGenericData.

Constructor & Destructor Documentation

OBChiralData (  ) 

OBChiralData ( const OBChiralData &  src  ) 

~OBChiralData (  )  [inline]

Member Function Documentation

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

Reimplemented from OBGenericData.

Referenced by OBMol::operator=().

OBChiralData & operator= ( const OBChiralData &  src  ) 

void Clear ( void   ) 

std::vector< unsigned int > GetAtom4Refs ( atomreftype  t  )  const

Returns:
a vector of all 4 atom references of type t

Referenced by OpenBabel::CorrectChirality(), and OBBuilder::CorrectStereoAtoms().

unsigned int GetAtomRef ( int  a,
atomreftype  t 
)

Returns:
the atom reference specified by a of type t

Referenced by OBMol::GetNextFragment().

bool SetAtom4Refs ( std::vector< unsigned int >  atom4refs,
atomreftype  t 
)

Referenced by OpenBabel::CalcSignedVolume().

int AddAtomRef ( unsigned int  atomref,
atomreftype  t 
)

Referenced by OBMol::GetNextFragment().

unsigned int GetSize ( atomreftype  t  )  const

Returns:
the size of the atom references of a given type t

Referenced by OBMol::GetNextFragment().

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]

Friends And Related Function Documentation

friend class OBMol [friend]

friend class OBAtom [friend]

Member Data Documentation

std::vector<unsigned int> _atom4refs [protected]

input atom references

Referenced by OBChiralData::AddAtomRef(), OBChiralData::Clear(), OBChiralData::GetAtom4Refs(), OBChiralData::GetAtomRef(), OBChiralData::GetSize(), OBChiralData::OBChiralData(), OBChiralData::operator=(), and OBChiralData::SetAtom4Refs().

std::vector<unsigned int> _atom4refo [protected]

output atom references

Referenced by OBChiralData::AddAtomRef(), OBChiralData::Clear(), OBChiralData::GetAtom4Refs(), OBChiralData::GetAtomRef(), OBChiralData::GetSize(), OBChiralData::OBChiralData(), OBChiralData::operator=(), and OBChiralData::SetAtom4Refs().

std::vector<unsigned int> _atom4refc [protected]

calcvolume references

Referenced by OBChiralData::AddAtomRef(), OBChiralData::Clear(), OBChiralData::GetAtom4Refs(), OBChiralData::GetAtomRef(), OBChiralData::GetSize(), OBChiralData::OBChiralData(), OBChiralData::operator=(), and OBChiralData::SetAtom4Refs().

int parity [protected]

The parity of the vector (of length 4) 1234 returns 0, 1243 returns 1

Referenced by OBChiralData::Clear(), OBChiralData::OBChiralData(), and OBChiralData::operator=().

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: