AtomTypeMatchExpression.
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#include <AtomTypeMatchExpression.hpp>
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| AtomTypeMatchExpression (unsigned int atom_type, bool not_match) |
| Constructs an AtomTypeMatchExpression instance for the specified query atom type and matching mode. More...
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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...
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virtual | ~MatchExpression () |
| Virtual Destructor. More...
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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...
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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...
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virtual bool | requiresAtomBondMapping () const |
| Tells whether the expression must be reevaluated after a query to target atom/bond mapping candidate has been found. More...
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◆ SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated AtomTypeMatchExpression
instances.
◆ AtomTypeMatchExpression()
CDPL::Chem::AtomTypeMatchExpression::AtomTypeMatchExpression |
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unsigned int |
atom_type, |
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bool |
not_match |
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Constructs an AtomTypeMatchExpression
instance for the specified query atom type and matching mode.
- Parameters
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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. |
◆ operator()()
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:
For any other query atom types the method will always return true
- irrespective of matching mode and target atom type!
- Parameters
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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: