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. | |
| 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 | |
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
| 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.
| 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
SPBondOrder BALL::SmartsParser::SPBond::bond_order_ [protected] |
the bond order
bool BALL::SmartsParser::SPBond::not_ [protected] |
general negation flag
ZEIsomerType BALL::SmartsParser::SPBond::ze_type_ [protected] |
Z/E isomer type.