Inheritance diagram for CDPL::Chem::AtomTypeMatchExpression:

Public Types
typedef std::shared_ptr< AtomTypeMatchExpression >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `AtomTypeMatchExpression` instances. More...

Public Types inherited from CDPL::Chem::MatchExpression< Atom, MolecularGraph >
typedef std::shared_ptr< MatchExpression >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `MatchExpression` instances. More...

Public Member Functions
	AtomTypeMatchExpression (unsigned int atom_type, bool not_match)
	Constructs an `AtomTypeMatchExpression` instance for the specified query atom type and matching mode. More...

bool	operator() (const Atom &query_atom, const MolecularGraph &query_molgraph, const Atom &target_atom, const MolecularGraph &target_molgraph, const Base::Any &aux_data) const
	Checks whether the atom type of target_atom matches (or does not match) the query atom type specified in the constructor. More...

Public Member Functions inherited from CDPL::Chem::MatchExpression< Atom, MolecularGraph >
virtual	~MatchExpression ()
	Virtual Destructor. More...

virtual bool	operator() (const Atom &query_obj1, const MolecularGraph &query_obj2, const Atom &target_obj1, const MolecularGraph &target_obj2, const Base::Any &aux_data) const
	Performs an evaluation of the expression for the given query and target objects. More...

virtual bool	operator() (const Atom &query_obj1, const MolecularGraph &query_obj2, const Atom &target_obj1, const MolecularGraph &target_obj2, const AtomBondMapping &mapping, const Base::Any &aux_data) const
	Performs an evaluation of the expression for the given query and target objects under consideration of the provided candidate atom/bond mapping. More...

virtual bool	requiresAtomBondMapping () const
	Tells whether the expression must be reevaluated after a query to target atom/bond mapping candidate has been found. More...

Detailed Description

Member Typedef Documentation

A reference-counted smart pointer [SHPTR] for dynamically allocated AtomTypeMatchExpression instances.

CDPL::Chem::AtomTypeMatchExpression::AtomTypeMatchExpression	(	unsigned int	atom_type,
		bool	not_match
	)

Constructs an AtomTypeMatchExpression instance for the specified query atom type and matching mode.

Parameters

atom_type	The atom type that has to be matched (or not matched) by target atoms.
not_match	Specifies whether the type of a target atom actually has to match (`true`) or not match (`false`) the query atom type.

bool CDPL::Chem::AtomTypeMatchExpression::operator()	(	const Atom &	query_atom,
		const MolecularGraph &	query_molgraph,
		const Atom &	target_atom,
		const MolecularGraph &	target_molgraph,
		const Base::Any &	aux_data
	)		const

Checks whether the atom type of target_atom matches (or does not match) the query atom type specified in the constructor.

The following table lists all supported query atom types and associated matching target atom types:

Query Atom Type	Matching Target Atom Types
Types in the range from Chem::AtomType::H to Chem::AtomType::MAX_ATOMIC_NO	Any target atom with the same atom type
Chem::AtomType::ANY	Any target atom type
Chem::AtomType::AH	Any target atom type
Chem::AtomType::A	Any target atom type except Chem::AtomType::H
Chem::AtomType::Q	Any target atom type except Chem::AtomType::H and Chem::AtomType::C
Chem::AtomType::QH	Any target atom type except Chem::AtomType::C
Chem::AtomType::M	Any target atom type for which Chem::AtomTypeDB::isMetal() returns `true`
Chem::AtomType::MH	Chem::AtomType::H or any target atom type for which Chem::AtomTypeDB::isMetal() returns `true`
Chem::AtomType::X	Any target atom type for which Chem::AtomTypeDB::isHalogen() returns `true`
Chem::AtomType::XH	Chem::AtomType::H or any target atom type for which Chem::AtomTypeDB::isHalogen() returns `true`

For any other query atom types the method will always return true - irrespective of matching mode and target atom type!

Parameters

query_atom	The query atom (ignored).
query_molgraph	The molecular graph containing the query atom (ignored).
target_atom	The checked target atom.
target_molgraph	The molecular graph containing the target atom (ignored).
aux_data	Auxiliary information for expression evaluation (ignored).

Returns: If the matching mode is 'not match' (see constructor), the method returns false if the type of the target atom is equivalent to the query atom type (see table), and true if the atom types do not match. Otherwise, the method will return true if the atom types are equivalent, and false if they are not.

Note: The atom type of target_atom is taken from the Chem::Atom property Chem::AtomProperty::TYPE.

The documentation for this class was generated from the following file: