BALL::SmartsParser::SPBond Class Reference

Bond representation of the smarts parser. More...

#include <BALL/STRUCTURE/smartsParser.h>

Public Types
enum	SPBondOrder {   SINGLE = 1, SINGLE_UP, SINGLE_UP_OR_ANY, SINGLE_DOWN,   SINGLE_DOWN_OR_ANY, SINGLE_OR_AROMATIC, AROMATIC, DOUBLE,   TRIPLE, NOT_NECESSARILY_CONNECTED, IN_RING, ANY }
	the bond orders supported by SMARTS-patterns More...

Public Member Functions
Constructors and destructors
	SPBond ()
	Default constructor. More...
	SPBond (SPBondOrder bond_order)
	Detailed constructor with bond order. More...
	SPBond (SPAtom *first, SPAtom *second, SPBondOrder bond_order)
	Detailed constructor with. More...
virtual	~SPBond ()
	Destructor. More...
Accessors
ZEIsomerType	getZEType () const
	returns the Z/E isomer type More...
void	setZEType (ZEIsomerType type)
	sets the Z/E isomer type More...
void	setBondOrder (SPBondOrder bond_order)
	sets the bond order More...
SPBondOrder	getBondOrder () const
	returns the bond order More...
bool	isNot () const
	return true if a general negation is set More...
void	setNot (bool is_not)
	set the general negation to the bool given More...
bool	equals (const Bond *bond) const

Protected Attributes
ZEIsomerType	ze_type_
	Z/E isomer type. More...
SPBondOrder	bond_order_
	the bond order More...
bool	not_
	general negation flag More...

Detailed Description

Bond representation of the smarts parser.

This class represents a bond of the smarts parser. The normal bond representation of BALL is not sufficient in this case, because many other properties are needed for the SMARTS-patterns. For example the "or any" orders

Definition at line 105 of file smartsParser.h.

Member Enumeration Documentation

enum BALL::SmartsParser::SPBond::SPBondOrder

the bond orders supported by SMARTS-patterns

Enumerator
SINGLE
SINGLE_UP
SINGLE_UP_OR_ANY
SINGLE_DOWN
SINGLE_DOWN_OR_ANY
SINGLE_OR_AROMATIC
AROMATIC
DOUBLE
TRIPLE
NOT_NECESSARILY_CONNECTED
IN_RING
ANY

Definition at line 110 of file smartsParser.h.

Constructor & Destructor Documentation

BALL::SmartsParser::SPBond::SPBond

(

)

Default constructor.

BALL::SmartsParser::SPBond::SPBond

(

SPBondOrder

bond_order

)

Detailed constructor with bond order.

BALL::SmartsParser::SPBond::SPBond	(	SPAtom *	first,
		SPAtom *	second,
		SPBondOrder	bond_order
	)

Detailed constructor with.

virtual BALL::SmartsParser::SPBond::~SPBond ( )

virtual

Destructor.

Member Function Documentation

bool BALL::SmartsParser::SPBond::equals

(

const Bond *

bond

)

const

SPBondOrder BALL::SmartsParser::SPBond::getBondOrder ( ) const

inline

returns the bond order

Definition at line 155 of file smartsParser.h.

ZEIsomerType BALL::SmartsParser::SPBond::getZEType ( ) const

inline

returns the Z/E isomer type

Definition at line 146 of file smartsParser.h.

bool BALL::SmartsParser::SPBond::isNot ( ) const

inline

return true if a general negation is set

Definition at line 158 of file smartsParser.h.

void BALL::SmartsParser::SPBond::setBondOrder

(

SPBondOrder

bond_order

)

sets the bond order

void BALL::SmartsParser::SPBond::setNot ( bool  is_not )

inline

set the general negation to the bool given

Definition at line 161 of file smartsParser.h.

void BALL::SmartsParser::SPBond::setZEType ( ZEIsomerType  type )

inline

sets the Z/E isomer type

Definition at line 149 of file smartsParser.h.

Member Data Documentation

SPBondOrder BALL::SmartsParser::SPBond::bond_order_

protected

the bond order

Definition at line 173 of file smartsParser.h.

bool BALL::SmartsParser::SPBond::not_

protected

general negation flag

Definition at line 176 of file smartsParser.h.

ZEIsomerType BALL::SmartsParser::SPBond::ze_type_

protected

Z/E isomer type.

Definition at line 170 of file smartsParser.h.