Subsections

4.2 OEHierFragment

class OEHierFragment

The hierarchical view has an OEHierFragment object in the hierarcy 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.

4.2.1 Constructors

OEHierFragment();
OEHierFragment(const OEHierFragment &);

Default and copy constructors

4.2.2 operator =

OEHierFragment &operator=(const OEHierFragment &);

Default assignment operator

4.2.3 Destructor

~OEHierFragment();

Cleans up all memory and destroys object.

4.2.4 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.

4.2.5 GetOEResidue

const OEResidue &GetOEResidue() const;

This returns an arbitrary OEResidue object associated with this fragment.

4.2.6 GetResidues

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

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

4.2.7 GetAtom

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

Returns an atom specified by the residue name, residue number and atom name.

4.2.8 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.

				OEChem - API Manual

				OEChem - API Manual