Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Chem::BondReactionCenterStatusMatchExpression Class Reference

BondReactionCenterStatusMatchExpression. More...

#include <BondReactionCenterStatusMatchExpression.hpp>

+ Inheritance diagram for CDPL::Chem::BondReactionCenterStatusMatchExpression:

Public Types

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

Public Member Functions

 BondReactionCenterStatusMatchExpression (unsigned int status)
 Constructs a BondReactionCenterStatusMatchExpression instance for the specified query reaction center status. More...
 
bool operator() (const Bond &query_bond, const MolecularGraph &query_molgraph, const Bond &target_bond, const MolecularGraph &target_molgraph, const Base::Any &aux_data) const
 Checks whether the reaction center status of target_bond matches the query reaction center status specified in the constructor. More...
 
- Public Member Functions inherited from CDPL::Chem::MatchExpression< Bond, MolecularGraph >
virtual ~MatchExpression ()
 Virtual Destructor. More...
 
virtual bool operator() (const Bond &query_obj1, const MolecularGraph &query_obj2, const Bond &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 Bond &query_obj1, const MolecularGraph &query_obj2, const Bond &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

BondReactionCenterStatusMatchExpression.

Member Typedef Documentation

◆ SharedPointer

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

Constructor & Destructor Documentation

◆ BondReactionCenterStatusMatchExpression()

CDPL::Chem::BondReactionCenterStatusMatchExpression::BondReactionCenterStatusMatchExpression ( unsigned int  status)

Constructs a BondReactionCenterStatusMatchExpression instance for the specified query reaction center status.

Parameters
statusThe query reaction center status as a (valid) bitwise OR combination of the flags defined in namespace Chem::ReactionCenterStatus. The following flags are supported: Chem::ReactionCenterStatus::NO_CENTER, Chem::ReactionCenterStatus::IS_CENTER, Chem::ReactionCenterStatus::BOND_MADE, Chem::ReactionCenterStatus::BOND_BROKEN, Chem::ReactionCenterStatus::BOND_ORDER_CHANGE and Chem::ReactionCenterStatus::NO_CHANGE - all other flags are ignored. For valid flag combinations see operator()().

Member Function Documentation

◆ operator()()

bool CDPL::Chem::BondReactionCenterStatusMatchExpression::operator() ( const Bond query_bond,
const MolecularGraph query_molgraph,
const Bond target_bond,
const MolecularGraph target_molgraph,
const Base::Any aux_data 
) const

Checks whether the reaction center status of target_bond matches the query reaction center status specified in the constructor.

The following table lists all supported combinations of query reaction center status flags and the associated matching target reaction center states:

Query Reaction Center Status Matching Target Reaction Center Status
None specified Expression evaluates to true for any target reaction center status
Chem::ReactionCenterStatus::NO_CENTER Chem::ReactionCenterStatus::NO_CENTER or Chem::ReactionCenterStatus::NONE
Chem::ReactionCenterStatus::IS_CENTER At least one of the flags Chem::ReactionCenterStatus::IS_CENTER,
ReactionCenterStatus::BOND_MADE, Chem::ReactionCenterStatus::BOND_BROKEN
or Chem::ReactionCenterStatus::BOND_ORDER_CHANGE must be set
Chem::ReactionCenterStatus::NO_CHANGE None of the flags ReactionCenterStatus::BOND_MADE,
Chem::ReactionCenterStatus::BOND_BROKEN and
Chem::ReactionCenterStatus::BOND_ORDER_CHANGE must be set
Any combination of the flags Chem::ReactionCenterStatus::BOND_MADE,
Chem::ReactionCenterStatus::BOND_BROKEN and
Chem::ReactionCenterStatus::BOND_ORDER_CHANGE
The same combination of flags must be set
Parameters
query_bondThe query bond (ignored).
query_molgraphThe molecular graph containing the query bond (ignored).
target_bondThe checked target bond.
target_molgraphThe molecular graph containing the target bond (ignored).
aux_dataAuxiliary information for expression evaluation (ignored).
Returns
true if the reaction center status of the target bond matches the query reaction center status (see constructor), and false otherwise.
Note
The reaction center status of target_bond is retrieved from the Chem::Bond property Chem::BondProperty::REACTION_CENTER_STATUS.

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