class OEAtomMatchResidue : public OESystem::OEUnaryPredicate<OEChem::OEAtomBase>
This class represents OEAtomMatchResidue functor that identifies atoms (OEAtomBase) in residues (OEResidue) matching specific pieces, like residue name, residue number, insertion code, chain ID, and fragment number.
The following methods are publicly inherited from OEUnaryPredicate:
The following methods are publicly inherited from OEUnaryFunction:
OEAtomMatchResidue(const OEAtomMatchResidueID& resId); OEAtomMatchResidue(const std::string& resId);
Constructs the functor with the residue properties specified by an OEAtomMatchResidueID or a regex string.
OEAtomMatchResidue(const OEChem::OEMolBase& molA, const OEChem::OEMolBase& molB, const double dist, bool excludeHydrogens=true);
Constructs the functor to match the complete residues in molA that are within the specific distance dist in molB. An option exists to exclude explicit hydrogens to be considered inside the distance threshold, which is on by default.
bool operator()(const OEAtomBase &atom) const
Returns true, if the residue of the atom (returned by the OEAtomGetResidue function) has equivalent residue properties (i.e. residue name, residue number, insertion code, chain ID, and fragment number) with which the functor is constructed.
OESystem::OEUnaryFunction<OEChem::OEAtomBase , bool> *CreateCopy() const
Deep copy constructor that returns a copy of the object. The memory for the returned OEAtomMatchResidue object is dynamically allocated and owned by the caller.
The examples below demonstrate how to create various predicates that allow to access atoms based on their residue information.