OBTorsionData Class Reference

Used to hold torsions as generic data for OBMol. Filled by OBMol::FindTorsions(). More...

#include <generic.h>

Inheritance diagram for OBTorsionData:


Public Member Functions
OBTorsionData &	operator= (const OBTorsionData &)
void	Clear ()
std::vector< OBTorsion >	GetData () const
	Gets a vector of the OBTorsions.
unsigned int	GetSize () const
	Gets the number of torsion structs.
void	SetData (OBTorsion &torsion)
bool	FillTorsionArray (std::vector< std::vector< unsigned int > > &torsions)
	Fills a vector with the indices of the atoms in torsions (ordered abcd).
void	SetAttribute (const std::string &v)
virtual const std::string &	GetAttribute () const
unsigned int	GetDataType () const
Protected Member Functions
	OBTorsionData ()
	OBTorsionData (const OBTorsionData &)
Protected Attributes
std::vector< OBTorsion >	_torsions
std::string	_attr
	attribute tag (e.g., "UnitCell", "Comment" or "Author")
unsigned int	_type
	attribute type -- declared for each subclass
Friends
class	OBMol

Detailed Description

Used to hold torsions as generic data for OBMol. Filled by OBMol::FindTorsions().

OBTorsionData ( ) [protected]

OBTorsionData ( const OBTorsionData & ) [protected]

OBTorsionData & operator= ( const OBTorsionData & )

void Clear ( )

GetData ( ) const [inline]

Gets a vector of the OBTorsions.

GetSize ( ) const [inline]

Gets the number of torsion structs.

void SetData ( OBTorsion & torsion )

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

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

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

unsigned int GetDataType ( ) const [inline, inherited]

friend class OBMol [friend]

std::vector<OBTorsion> _torsions [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

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