OpenBabel::OBAngleData

OBAngleData Class Reference

Used to hold all angles in a molecule as generic data for OBMol. More...

#include <openbabel/generic.h>

Inheritance diagram for OBAngleData:

Inheritance graph
[legend]
List of all members.

Public Member Functions

OBAngleData & operator= (const OBAngleData &)
virtual OBGenericData * Clone (OBBase *) const
void Clear ()
unsigned int FillAngleArray (int **angles, unsigned int &size)
bool FillAngleArray (std::vector< std::vector< unsigned int > > &angles)
void SetData (OBAngle &)
unsigned int GetSize () 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 Member Functions

 OBAngleData ()
 OBAngleData (const OBAngleData &)
std::vector< OBAngle > GetData () const

Protected Attributes

std::vector< OBAngle > _angles
std::string _attr
unsigned int _type
DataOrigin _source

Friends

class OBMol

Detailed Description

Used to hold all angles in a molecule as generic data for OBMol.

Constructor & Destructor Documentation

OBAngleData (  )  [protected]

OBAngleData constructor.

OBAngleData ( const OBAngleData &   )  [protected]

OBAngleData copy constructor.

Member Function Documentation

std::vector<OBAngle> GetData (  )  const [inline, protected]

Gets the angle vector data.

Returns:
a vector<OBAngle>

OBAngleData & operator= ( const OBAngleData &   ) 

OBAngleData assignment operator.

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

Reimplemented from OBGenericData.

void Clear (  ) 

sets OBAngleData to its original state

unsigned int FillAngleArray ( int **  angles,
unsigned int &  size 
)

Fills an array with the indices of the atoms in the angle (vertex first).

Parameters:
angles pointer to the pointer to an array of angles atom indices
size the current number of rows in the array
Returns:
int The number of angles

bool FillAngleArray ( std::vector< std::vector< unsigned int > > &  angles  ) 

Fills an array with the indices of the atoms in the angle (vertex first).

Parameters:
angles pointer to the pointer to an array of angles atom indices
Returns:
True if successful

void SetData ( OBAngle &   ) 

Adds a new angle to OBAngleData.

unsigned int GetSize (  )  const [inline]

Gets the number of angles stored

Returns:
integer count of the number of angles

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]

Member Data Documentation

std::vector<OBAngle> _angles [protected]

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: