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:
OBGenericData

List of all members.

Public Member Functions

OBAngleDataoperator= (const OBAngleData &)
virtual OBGenericDataClone (OBBase *) const
void Clear ()
unsigned int FillAngleArray (int **angles, unsigned int &size)
bool FillAngleArray (std::vector< std::vector< unsigned int > > &angles)
void SetData (OBAngle &)
size_t 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< OBAngleGetData () 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 src ) [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 src )

OBAngleData assignment operator.

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

Reimplemented from OBGenericData.

void Clear ( void   )

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

Referenced by OBMolAngleIter::OBMolAngleIter().

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

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

Parameters:
anglespointer to the pointer to an array of angles atom indices
Returns:
True if successful
void SetData ( OBAngle angle )

Adds a new angle to OBAngleData.

Referenced by OBMol::FindAngles().

size_t 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]
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 OBDepict::DrawMolecule(), 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:
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