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. | |
| SPAtom (const String &symbol) | |
copy constructor | |
| virtual | ~SPAtom () |
destructor | |
Accessors | |
| void | setProperty (PropertyType type, int int_value) |
sets an int property | |
| void | setProperty (PropertyType type, bool flag) |
sets a flag | |
| void | setProperty (PropertyType type, const Element *element) |
sets a Element | |
| void | setProperty (PropertyType type, ChiralClass chirality) |
sets a chirality value | |
| void | setProperty (Property property) |
sets a property | |
| void | addPropertiesFromSPAtom (SPAtom *sp_atom) |
adds properties from another SPAtom | |
| void | setNotProperty (PropertyType type) |
negotiates the property definition | |
| bool | hasProperty (PropertyType type) const |
returns true if the property is set | |
| PropertyValue | getProperty (PropertyType type) |
returns a value of the given property type | |
| Size | countProperties () const |
returns the number of properties | |
| Size | getDefaultValence (const Atom *atom) const |
return the number of valences of the given atom | |
| Size | countRealValences (const Atom *atom) const |
returns the number of available valences of the given atom | |
| Size | getNumberOfImplicitHydrogens (const Atom *atom) const |
returns the number of implicit hydrogens of the given atom | |
Predicates | |
| bool | equals (const Atom *atom) const |
returns true if the local properties of the atoms match | |
Protected Attributes | |
| Atom * | atom_ |
the atom which this sp_atom belongs to | |
| std::map< PropertyType, PropertyValue > | properties_ |
the properties of this SPAtom | |
| std::set< PropertyType > | not_properties_ |
the properties which are negated | |
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.
| BALL::SmartsParser::SPAtom::SPAtom | ( | ) |
Default constructor.
| BALL::SmartsParser::SPAtom::SPAtom | ( | const String & | symbol | ) |
copy constructor
| virtual BALL::SmartsParser::SPAtom::~SPAtom | ( | ) | [virtual] |
destructor
| void BALL::SmartsParser::SPAtom::addPropertiesFromSPAtom | ( | SPAtom * | sp_atom | ) |
adds properties from another SPAtom
| Size BALL::SmartsParser::SPAtom::countProperties | ( | ) | const |
returns the number of properties
returns the number of available valences of the given atom
returns true if the local properties of the atoms match
return the number of valences of the given atom
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 | ( | Property | property | ) |
sets a property
| void BALL::SmartsParser::SPAtom::setProperty | ( | PropertyType | type, | |
| ChiralClass | chirality | |||
| ) |
sets a chirality value
| void BALL::SmartsParser::SPAtom::setProperty | ( | PropertyType | type, | |
| const Element * | element | |||
| ) |
sets a Element
| void BALL::SmartsParser::SPAtom::setProperty | ( | PropertyType | type, | |
| bool | flag | |||
| ) |
sets a flag
| void BALL::SmartsParser::SPAtom::setProperty | ( | PropertyType | type, | |
| int | int_value | |||
| ) |
sets an int property
Atom* BALL::SmartsParser::SPAtom::atom_ [protected] |
the atom which this sp_atom belongs to
std::set<PropertyType> BALL::SmartsParser::SPAtom::not_properties_ [protected] |
the properties which are negated
std::map<PropertyType, PropertyValue> BALL::SmartsParser::SPAtom::properties_ [protected] |
the properties of this SPAtom