An endpoint is an atom in a residue; bonds have two endpoints, angles three, and dihedrals and impropers, four.
If residue_ is not NULL, the endpoint is the named atom in the pointed-to residue. (This is used for bonds that can span multiple residues, perhaps in different chains, and is typically only created by applying a two-residue patch such as DISU or LINK).
If residue_ is NULL, the endpoint is the named atom in the "current" residue, unless the atom name has a +, -, 1: or 2: prefix. Atoms prefixed with + are found in the next residue in the chain. Atoms prefixed with - are found in the previous residue in the chain. 1: or 2: prefixes are used by two-residue patches to refer to atoms in each residue patched by the patch.
Public Member Functions | |
| CHARMMBondEndpoint (std::string atom_name, CHARMMResidueTopology *residue=NULL) | |
| Atom | get_atom (const CHARMMResidueTopology *current_residue, const CHARMMResidueTopology *previous_residue, const CHARMMResidueTopology *next_residue, const std::map< const CHARMMResidueTopology *, Hierarchy > &resmap) const |
| Map the endpoint to an Atom particle. | |
| std::string | get_atom_name () const |
