Residue
type¶
- type
Residue
¶ - A
Residue
is a group of atoms belonging to the same logical unit. They can be small molecules, amino-acids in a protein, monomers in polymers, etc.
- function
Residue
(name::String, id = nothing)¶ - Create a new residue with the given
name
and optional residue identifierid
.
- function
Residue
(topology::Topology, index::Integer)¶ Get a copy of the residue at
index
from atopology
.The residue index in the topology is not always the same as the residue identifier.
- function
residue_for_atom
(topology::Topology, index::Integer)¶ Get a copy of the residue containing the atom at
index
in thetopology
.This function will return
nothing
if the atom is not in a residue, or if theindex
is bigger than the number of atoms in the topology.
- function
deepcopy
(residue::Residue)¶ - Make a deep copy of a
residue
.
- function
name
(residue::Residue)¶ - Get the name of a
residue
.
- function
id
(residue::Residue)¶ - Get the identifier of a
residue
in the initial topology.
- function
size
(residue::Residue)¶ - Get the number of atoms in a
residue
.
- function
add_atom!
(residue::Residue, index::Integer)¶ - Add the atom at the given
index
in theresidue
.
- function
contains
(residue::Residue, index::Integer)¶ - Check if the atom at the given
index
is in theresidue
.
- function
deepcopy
(residue::Residue)¶ - Make a deep copy of a
residue
.
- function
property
(residue::Residue, name::String)¶ - Get a named property for the given residue.
- function
set_property!
(residue::Residue, name::String, value)¶ - Set a named property for the given residue.
- function
properties_count
(residue::Residue)¶ - Get the number of properties associated with a residue.
- function
list_properties
(residue::Residue)¶ - Get the names of all properties associated with a residue.