Subsections

4.1 OEHierChain

class OEHierChain

This class represents a snapshot of one of the chains inside the molecule used to construct the OEHierView object which owns the OEHierChain object. It can be used to give a temporary hierarchical view to the underlying molecular data structure.

4.1.1 Constructors

OEHierChain();
OEHierChain(const OEHierChain &);

Default and copy constructors

4.1.2 operator =

OEHierChain &operator=(const OEHierChain &);

Default assignment operator

4.1.3 Destructor

~OEHierChain();

Cleans up all memory and destroys object.

4.1.4 GetChainID

char GetChainID() const;

Returns the single character representation of the chain ID for this chain of the molecule. This corresponds to the chain ID found in the PDB file.

4.1.5 GetOEResidue

const OEResidue &GetOEResidue() const;

This returns an arbitrary OEResidue object associated with this chain.

4.1.6 GetFragments

OESystem::OEIterBase<OEHierFragment>* GetFragments();
OESystem::OEIterBase<const OEHierFragment>* GetFragments() const;

Returns an interator over all of the fragments in the chain.

4.1.7 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.

4.1.8 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.

				OEChem - API Manual

				OEChem - API Manual