Chemical Data Processing Library C++ API - Version 1.1.1
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BondReactionCenterStatusMatchExpression. More...
#include <BondReactionCenterStatusMatchExpression.hpp>
Public Types | |
typedef std::shared_ptr< BondReactionCenterStatusMatchExpression > | SharedPointer |
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< MatchExpression > | SharedPointer |
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... | |
typedef std::shared_ptr<BondReactionCenterStatusMatchExpression> CDPL::Chem::BondReactionCenterStatusMatchExpression::SharedPointer |
A reference-counted smart pointer [SHPTR] for dynamically allocated BondReactionCenterStatusMatchExpression
instances.
CDPL::Chem::BondReactionCenterStatusMatchExpression::BondReactionCenterStatusMatchExpression | ( | unsigned int | status | ) |
Constructs a BondReactionCenterStatusMatchExpression
instance for the specified query reaction center status.
status | The 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()(). |
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 |
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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 |
query_bond | The query bond (ignored). |
query_molgraph | The molecular graph containing the query bond (ignored). |
target_bond | The checked target bond. |
target_molgraph | The molecular graph containing the target bond (ignored). |
aux_data | Auxiliary information for expression evaluation (ignored). |
true
if the reaction center status of the target bond matches the query reaction center status (see constructor), and false
otherwise.