OpenBabel::OBChiralData

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.

OBChiralData & operator= ( const OBChiralData &   ) 

void Clear (  ) 

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

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

unsigned int GetAtomRef ( int  a,
atomreftype  t 
)

Returns:
the atom reference specified by a of type t

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

int AddAtomRef ( unsigned int  atomref,
atomreftype  t 
)

unsigned int GetSize ( atomreftype  t  )  const

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

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

Set the attribute (key), which can be used to retrieve this data.

void SetOrigin ( const DataOrigin  s  )  [inline, inherited]

Set the origin of this data, which can be used to filter the data.

virtual const std::string& GetAttribute (  )  const [inline, virtual, inherited]

Returns:
The attribute (key), which can be used to retrieve this data

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, OBPairData, and OBPairTemplate.

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

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

output atom references

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

calcvolume references

int parity [protected]

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

std::string _attr [protected, inherited]

attribute tag (e.g., "UnitCell", "Comment" or "Author")

unsigned int _type [protected, inherited]

attribute type -- declared for each subclass

DataOrigin _source [protected, inherited]

source of data for accounting

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