Detailed Description

The end of a bond, angle, dihedral, improper, or internal coordinate.

An endpoint is an atom in a residue; bonds have two endpoints, angles three, and dihedrals, impropers and internal coordinates, four.

If residue_ is not nullptr, 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 nullptr, 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.

Definition at line 79 of file charmm_topology.h.

Public Member Functions
	CHARMMBondEndpoint (std::string atom_name, CHARMMResidueTopology *residue=nullptr)

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. More...

std::string	get_atom_name () const

void	show (std::ostream &out=std::cout) const

Member Function Documentation

Atom IMP::atom::CHARMMBondEndpoint::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.

The documentation for this class was generated from the following file:

charmm_topology.h

Detailed Description

Public Member Functions

Member Function Documentation