BALL::SmartsParser::SPBond Class Reference

Bond representation of the smarts parser. More...

#include <BALL/STRUCTURE/smartsParser.h>

List of all members.

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

Protected Attributes

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

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


Member Enumeration Documentation

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 

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

ZEIsomerType BALL::SmartsParser::SPBond::getZEType ( ) const [inline]

returns the Z/E isomer type

bool BALL::SmartsParser::SPBond::isNot ( ) const [inline]

return true if a general negation is set

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

void BALL::SmartsParser::SPBond::setZEType ( ZEIsomerType  type) [inline]

sets the Z/E isomer type


Member Data Documentation

general negation flag

Z/E isomer type.