[−][src]Struct bader::atoms::Atoms

pub struct Atoms {
    pub lattice: Lattice,
    pub positions: Vec<[f64; 3]>,
    pub text: String,
    pub reduced_lattice: ReducedLattice,
    pub reduced_positions: Vec<[f64; 3]>,
}

struct for containing the information about the atoms.

Fields

lattice: Lattice

The lattice of the structure.

positions: Vec<[f64; 3]>

The positions of the atoms in cartesian coordinates.

text: String

Text representation from the input file.

reduced_lattice: ReducedLattice

The LLL-reduced lattice for the structure.

reduced_positions: Vec<[f64; 3]>

The positions of the atoms in the LLL-reduced basis.

Implementations

impl Atoms[src]

pub fn new(lattice: Lattice, positions: Vec<[f64; 3]>, text: String) -> Self[src]

Initialises the structure.

pub fn assign_maxima(
    &self,
    maximas: &[isize],
    density: &Density<'_>
) -> (Vec<usize>, Vec<f64>)[src]

Assigns bader volumes to their nearest atom.

This is called from VoxelMap.assign_atoms()

Auto Trait Implementations

impl RefUnwindSafe for Atoms

impl Send for Atoms

impl Sync for Atoms

impl Unpin for Atoms

impl UnwindSafe for Atoms

Blanket Implementations

impl<T> Any for T where
    T: 'static + ?Sized, [src]

impl<T> Borrow<T> for T where
    T: ?Sized, [src]

impl<T> BorrowMut<T> for T where
    T: ?Sized, [src]

impl<T> From<T> for T[src]

impl<T, U> Into<U> for T where
    U: From<T>, [src]

impl<T, U> TryFrom<U> for T where
    U: Into<T>, [src]

type Error = Infallible

The type returned in the event of a conversion error.

impl<T, U> TryInto<U> for T where
    U: TryFrom<T>, [src]

type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.