OEGetResidueAtomΒΆ

These two functions return an atom pointer to a specific atom in a residue. The specific atom is specified by the OEPDBAtomName namespace. The residue in question can either be supplied by passing an OEResidue object indicating the residue and the molecule of interest, or by passing any atom in the residue. In both functions, the assume argument is a bitmask that indicates whether the algorithm can assume that the molecule has perceived residues, has PDB ordered atoms, or as bonded residues.

const OEChem::OEAtomBase * OEGetResidueAtom(const OEChem::OEAtomBase *atom, const unsigned pdbAtomIdx,
                                            unsigned assume=OEAssumption::Default)

OEChem::OEAtomBase * OEGetResidueAtom(OEChem::OEAtomBase *atom, const unsigned pdbAtomIdx,
                                      unsigned assume=OEAssumption::Default)

In this function, the residue of interest is identified by passing any atom from that residue into the function, e.g. passing in the NZ atom and requesting the CA atom in the same residue.

const OEChem::OEAtomBase * OEGetResidueAtom(const OEChem::OEMolBase &mol,
                                            const OEChem::OEResidue &residue, const unsigned pdbAtomIdx,
                                            unsigned assume=OEAssumption::Default)

OEChem::OEAtomBase * OEGetResidueAtom(OEChem::OEMolBase &mol,
                                      const OEChem::OEResidue &residue, const unsigned pdbAtomIdx,
                                      unsigned assume=OEAssumption::Default)

In this function, the residue is indicated by a combination of the molecule of interest as well as any one of the OEResidue objects from the residue.

See also