magnes::Bond Class Reference

representation of a chemical bond More...

#include <bond.h>

Public Types
enum	order { SINGLE =1, DOUBLE, TRIPLE, AROMATIC }
enum	stereo {   NOSTEREO =0, UP, DOWN, RUP,   RDOWN, WIGGLE }

Public Member Functions
	Bond (size_t i, size_t j, order e=SINGLE)
order &	Order ()
const order &	Order () const
stereo &	Stereo ()
const stereo &	Stereo () const
const size_t &	I () const
const size_t &	J () const

Friends
bool	operator== (const Bond &a, const Bond &b)

Detailed Description

representation of a chemical bond

This structure represents a chemical bond as the indexes of the atoms being connected and the bond order between them, each bond is stored internally as a coupled of indexes i and j being i < j. Therefore a the 1-4 bond can be built as Bond(1,4) or Bond(4,1). For bond comparation algorithms only the indexes and not the order matters.

Member Enumeration Documentation

order

enum magnes::Bond::order

The order of the bond

Constructor & Destructor Documentation

Bond()

magnes::Bond::Bond	(	size_t	i,
		size_t	j,
		order	e = SINGLE
	)

Construct a bond between atoms

Parameters

i	and
h	with order
e

Member Function Documentation

I()

const size_t& magnes::Bond::I ( ) const

inline

Returns

index of atom i

J()

const size_t& magnes::Bond::J ( ) const

inline

Returns

index of atom j

Order() [1/2]

order& magnes::Bond::Order ( )

inline

Returns

the order or the bond

Order() [2/2]

const order& magnes::Bond::Order ( ) const

inline

Returns

the order of the bond

Stereo() [1/2]

stereo& magnes::Bond::Stereo ( )

inline

Returns

the stereo 2D information

Stereo() [2/2]

const stereo& magnes::Bond::Stereo ( ) const

inline

Returns

the stereo 2D information

Friends And Related Function Documentation

operator==

bool operator== ( const Bond &  a, const Bond &  b  )

friend

Returns

true if indexes and only indexes of atoms are the same

---

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

• /Users/armando/worksrc/magnes-code/trunk/magnes/core/bond.h