OEHierChain¶

class OEHierChain

This class represents 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.

Constructors¶

OEHierChain()
OEHierChain(OEHierChainImpl *i)
OEHierChain(const OEHierChain &)

Default and copy constructors.

operator=¶

OEHierChain &operator=(const OEHierChain &)

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

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

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.

GetFragments¶

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

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

GetOEResidue¶

const OEChem::OEResidue &GetOEResidue() const

This returns an arbitrary OEResidue object associated with this chain.

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.