Struct Structure 

pub struct Structure {
    pub positions: Vec<[f64; 3]>,
    pub numbers: Vec<AtomicNumber>,
    pub cell: Cell,
    pub pbc: Pbc,
}

Fields

positions: Vec<[f64; 3]>

numbers: Vec<AtomicNumber>

cell: Cell

pbc: Pbc

Implementations

impl Structure

pub fn new( positions: Vec<[f64; 3]>, numbers: Vec<i32>, cell: [[f64; 3]; 3], pbc: [bool; 3], ) -> Self

pub fn view(&self) -> StructureView<'_>

pub fn from_xyz_reader<R: BufRead>(r: R) -> Self

pub fn from_xyz_file<P: AsRef<Path>>(path: P) -> Self

Trait Implementations

impl Clone for Structure

fn clone(&self) -> Structure

Returns a duplicate of the value.

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

Performs copy-assignment from source.