Struct chemfiles::Residue

pub struct Residue { /* fields omitted */ }

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.

Methods

impl Residue

pub fn new<'a, S>(name: S) -> Result<Residue> where
    S: Into<&'a str>, 

Create a new residue with the given name

Example

let residue = Residue::new("ALA").unwrap();
assert_eq!(residue.name(), Ok(String::from("ALA")));
assert_eq!(residue.id(), Ok(None));

pub fn with_id<'a, S>(name: S, id: u64) -> Result<Residue> where
    S: Into<&'a str>, 

Create a new residue with the given name and id as identifier.

Example

let residue = Residue::with_id("ALA", 67).unwrap();
assert_eq!(residue.name(), Ok(String::from("ALA")));
assert_eq!(residue.id(), Ok(Some(67)));

pub fn natoms(&self) -> Result<u64>

Get the number of atoms in this residue.

Example

let mut residue = Residue::new("water").unwrap();
assert_eq!(residue.natoms(), Ok(0));

residue.add_atom(0);
residue.add_atom(1);
residue.add_atom(2);
assert_eq!(residue.natoms(), Ok(3));

pub fn id(&self) -> Result<Option<u64>>

Get the identifier of this residue in the initial topology file.

Example

let residue = Residue::with_id("", 42).unwrap();
assert_eq!(residue.id(), Ok(Some(42)));

pub fn name(&self) -> Result<String>

Get the name of this residue.

Example

let residue = Residue::new("water").unwrap();
assert_eq!(residue.name(), Ok(String::from("water")));

pub fn add_atom(&mut self, atom: u64) -> Result<()>

Add the atom at index i in this residue.

Example

let mut residue = Residue::new("water").unwrap();
assert_eq!(residue.contains(56), Ok(false));

residue.add_atom(56).unwrap();
assert_eq!(residue.contains(56), Ok(true));

pub fn contains(&self, atom: u64) -> Result<bool>

Check if the atom at index i is in this residue

Example

let mut residue = Residue::new("water").unwrap();
assert_eq!(residue.contains(56), Ok(false));

residue.add_atom(56).unwrap();
assert_eq!(residue.contains(56), Ok(true));

Trait Implementations

impl Clone for Residue

fn clone(&self) -> Residue

Returns a copy of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Drop for Residue

fn drop(&mut self)

Executes the destructor for this type.