OEGetResidueAtomsΒΆ

These two functions generate an iterator of all of the atoms in a residue. They differ dramatically in the manner in which the residue is specified. 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 (see the OEAssumption namespace for more information). Please see OEHierView for an additional method for accessing the atoms of a residue in a protein.

OESystem::OEIterBase<OEChem::OEAtomBase> *
  OEGetResidueAtoms(OEChem::OEAtomBase *atom,
                    unsigned assume=OEAssumption::Default)
OESystem::OEIterBase<const OEChem::OEAtomBase> *
  OEGetResidueAtoms(const OEChem::OEAtomBase *atom,
                    unsigned assume=OEAssumption::Default)

In this function, the residue of interest is identified by passing any atom from that residue into the function.

OESystem::OEIterBase<OEChem::OEAtomBase> *
  OEGetResidueAtoms(OEChem::OEMolBase &mol, const OEChem::OEResidue &residue,
                    unsigned assume=OEAssumption::Default)
OESystem::OEIterBase<const OEChem::OEAtomBase> *
  OEGetResidueAtoms(const OEChem::OEMolBase &mol,
                    const OEChem::OEResidue &residue,
                    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.