IMP Reference Guide
2.20.2
The Integrative Modeling Platform
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The end of a bond, angle, dihedral, improper, or internal coordinate. More...
#include <IMP/atom/charmm_topology.h>
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 |
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.