OEHierFragment¶

class OEHierFragment

This class represents OEHierFragment.

The hierarchical view has an OEHierFragment object in the hierarchy between OEHierChain and OEHierResidue. This gives a hierarchical view of a temporary snapshot of the data structure in the molecule used to construct the OEHierView which owns the fragment objects.

Constructors¶

OEHierFragment()
OEHierFragment(OEHierFragImpl *i)
OEHierFragment(const OEHierFragment &)

Default and copy constructors.

operator=¶

OEHierFragment &operator=(const OEHierFragment &)

Default assignment operator

GetAtom¶

OEChem::OEAtomBase *GetAtom(const char *resName, int resIdx,
                            unsigned pdbAtomIdx)
const OEChem::OEAtomBase *GetAtom(const char *resName, int resIdx,
                                  unsigned pdbAtomIdx) const

GetFragmentNumber¶

int GetFragmentNumber() const

Returns the integer representation of the fragment number for this fragment of the chain. While reading a PDB file, fragment numbers are incremented every time a TER record is encountered or a new ChainID is encountered.

GetOEResidue¶

const OEChem::OEResidue &GetOEResidue() const

Returns an arbitrary OEResidue object associated with this fragment.

GetResidue¶

OEHierResidue &GetResidue(const char *resName, int resIdx)
const OEHierResidue &GetResidue(const char *resName, int resIdx) const

Gives direct access to a residue using the typical information that a user might know about a residue of interest (e.g. - THR242). The chain specifier is not included because the chain is implied by the current object.

GetResidues¶

OESystem::OEIterBase<OEHierResidue> *GetResidues()
OESystem::OEIterBase<const OEHierResidue> *GetResidues() const

Returns an iterator over all of the residues in the fragment.