BALL::SmartsParser::SPAtom Class Reference

Smarts Parser Atom class. More...

#include <BALL/STRUCTURE/smartsParser.h>

Classes
struct	Property
	Property struct of smarts parser atom. More...
union	PropertyValue
	possible types of the properties More...

Public Types
enum	PropertyType {   ISOTOPE = 1, CHARGE, AROMATIC, ALIPHATIC,   IN_NUM_RINGS, IN_RING_SIZE, IN_BRACKETS, CONNECTED,   EXPLICIT_HYDROGENS, VALENCE, IMPLICIT_HYDROGENS, DEGREE,   RING_CONNECTED, CHIRALITY, SYMBOL }
	enum of all properties possible for a smarts parser atom More...

Public Member Functions
Constructors and destructors
Common properties are: bool is_not Size isotope bool not_isotope Index charge bool not_charge bool is_aromatic bool not_aromatic bool aliphatic bool not_aliphatic Index in_num_rings bool not_in_num_rings bool in_brackets Index in_ring_size bool not_in_ring_size Size connected bool not_connected_to Size explicit_hydrogens bool not_explicit_hydrogens Size valence bool not_valence Size implicit_hydrogens bool not_implicit_hydrogens Size degree bool not_degree Size ring_connected bool not_ring_connected bool not_chirality String symbol all this properties can be set
	SPAtom ()
	Default constructor. More...
	SPAtom (const String &symbol)
	copy constructor More...
virtual	~SPAtom ()
	destructor More...
Accessors
void	setProperty (PropertyType type, int int_value)
	sets an int property More...
void	setProperty (PropertyType type, bool flag)
	sets a flag More...
void	setProperty (PropertyType type, const Element *element)
	sets a Element More...
void	setProperty (PropertyType type, ChiralClass chirality)
	sets a chirality value More...
void	setProperty (Property property)
	sets a property More...
void	addPropertiesFromSPAtom (SPAtom *sp_atom)
	adds properties from another SPAtom More...
void	setNotProperty (PropertyType type)
	negotiates the property definition More...
bool	hasProperty (PropertyType type) const
	returns true if the property is set More...
PropertyValue	getProperty (PropertyType type)
	returns a value of the given property type More...
Size	countProperties () const
	returns the number of properties More...
Size	getDefaultValence (const Atom *atom) const
	return the number of valences of the given atom More...
Size	countRealValences (const Atom *atom) const
	returns the number of available valences of the given atom More...
Size	getNumberOfImplicitHydrogens (const Atom *atom) const
	returns the number of implicit hydrogens of the given atom More...
Predicates
bool	equals (const Atom *atom) const
	returns true if the local properties of the atoms match More...

Protected Attributes
Atom *	atom_
	the atom which this sp_atom belongs to More...
std::map< PropertyType, PropertyValue >	properties_
	the properties of this SPAtom More...
std::set< PropertyType >	not_properties_
	the properties which are negated More...

Detailed Description

Smarts Parser Atom class.

This class implements the representation of a atom of the smarts parser. It is faster than using the BALL Atom class with Properties. As all the possible properties are known from the definition of the SMARTS language, the properties are listed within the enumeration.

Definition at line 188 of file smartsParser.h.

Member Enumeration Documentation

enum BALL::SmartsParser::SPAtom::PropertyType

enum of all properties possible for a smarts parser atom

Enumerator
ISOTOPE
CHARGE
AROMATIC
ALIPHATIC
IN_NUM_RINGS
IN_RING_SIZE
IN_BRACKETS
CONNECTED
EXPLICIT_HYDROGENS
VALENCE
IMPLICIT_HYDROGENS
DEGREE
RING_CONNECTED
CHIRALITY
SYMBOL

Definition at line 193 of file smartsParser.h.

Constructor & Destructor Documentation

BALL::SmartsParser::SPAtom::SPAtom

(

)

Default constructor.

BALL::SmartsParser::SPAtom::SPAtom

(

const String &

symbol

)

copy constructor

virtual BALL::SmartsParser::SPAtom::~SPAtom ( )

virtual

destructor

Member Function Documentation

void BALL::SmartsParser::SPAtom::addPropertiesFromSPAtom

(

SPAtom *

sp_atom

)

adds properties from another SPAtom

Size BALL::SmartsParser::SPAtom::countProperties

(

)

const

returns the number of properties

Size BALL::SmartsParser::SPAtom::countRealValences

(

const Atom *

atom

)

const

returns the number of available valences of the given atom

bool BALL::SmartsParser::SPAtom::equals

(

const Atom *

atom

)

const

returns true if the local properties of the atoms match

Size BALL::SmartsParser::SPAtom::getDefaultValence

(

const Atom *

atom

)

const

return the number of valences of the given atom

Size BALL::SmartsParser::SPAtom::getNumberOfImplicitHydrogens

(

const Atom *

atom

)

const

returns the number of implicit hydrogens of the given atom

PropertyValue BALL::SmartsParser::SPAtom::getProperty

(

PropertyType

type

)

returns a value of the given property type

bool BALL::SmartsParser::SPAtom::hasProperty

(

PropertyType

type

)

const

returns true if the property is set

void BALL::SmartsParser::SPAtom::setNotProperty

(

PropertyType

type

)

negotiates the property definition

void BALL::SmartsParser::SPAtom::setProperty	(	PropertyType	type,
		int	int_value
	)

sets an int property

void BALL::SmartsParser::SPAtom::setProperty	(	PropertyType	type,
		bool	flag
	)

sets a flag

void BALL::SmartsParser::SPAtom::setProperty	(	PropertyType	type,
		const Element *	element
	)

sets a Element

void BALL::SmartsParser::SPAtom::setProperty	(	PropertyType	type,
		ChiralClass	chirality
	)

sets a chirality value

void BALL::SmartsParser::SPAtom::setProperty

(

Property

property

)

sets a property

Member Data Documentation

Atom* BALL::SmartsParser::SPAtom::atom_

protected

the atom which this sp_atom belongs to

Definition at line 371 of file smartsParser.h.

std::set<PropertyType> BALL::SmartsParser::SPAtom::not_properties_

protected

the properties which are negated

Definition at line 377 of file smartsParser.h.

std::map<PropertyType, PropertyValue> BALL::SmartsParser::SPAtom::properties_

protected

the properties of this SPAtom

Definition at line 374 of file smartsParser.h.