Struct Atom 

pub struct Atom {
    pub name: String,
    pub resname: String,
    pub resid: i32,
    pub resindex: usize,
    pub atomic_number: u8,
    pub mass: f32,
    pub charge: f32,
    pub type_name: String,
    pub type_id: u32,
    pub chain: char,
    pub bfactor: f32,
    pub occupancy: f32,
}

Information about the atom except its coordinates.

Fields

name: String

Atom name.

resname: String

Residue name.

resid: i32

Residue id (aka residue number). This could be negative!

resindex: usize

Residue index. Assigned when reading the topology. Unique for each contigous span of resid. Starts from zero.

atomic_number: u8

Atomic number in the periodic table.

mass: f32

Mass in atomic units

charge: f32

Charge in electroc charges.

type_name: String

Name of the atom type.

type_id: u32

Unique id of the atom type.

chain: char

bfactor: f32

occupancy: f32

PDB occupancy.

Implementations

impl Atom

pub fn new() -> Self

pub fn guess_element_from_name(&mut self)

pub fn guess_element_and_mass_from_name(&mut self)

pub fn vdw(&self) -> f32

Naive guessing of the mass and element from the atom name. Returns atom’s Van der Waals radius based on its atomic number. If the element is not recognized returns a default value of 0.15 nm (atomnum ‘0’).

Trait Implementations

impl Clone for Atom

fn clone(&self) -> Atom

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Atom

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for Atom

fn default() -> Atom

Returns the “default value” for a type.