[−][src]Struct bader::atoms::Lattice

pub struct Lattice {
    pub a: f64,
    pub b: f64,
    pub c: f64,
    pub distance_matrix: [f64; 26],
    pub shift_matrix: [[f64; 3]; 27],
    pub gradient_transform: [[f64; 3]; 3],
    pub to_fractional: [[f64; 3]; 3],
    pub to_cartesian: [[f64; 3]; 3],
    pub volume: f64,
}

Lattice - structure for containing information on the cell

distance_matrix ordering:
    0 -> (-1,-1,-1)   7 -> (-1, 1, 0)  14 -> (0, 1,-1)  21 -> (1, 0, 0)
    1 -> (-1,-1, 0)   8 -> (-1, 1, 1)  15 -> (0, 1, 0)  22 -> (1, 0, 1)
    2 -> (-1,-1, 1)   9 -> (0,-1,-1)   16 -> (0, 1, 1)  23 -> (1, 1,-1)
    3 -> (-1, 0,-1)  10 -> (0,-1, 0)   17 -> (1,-1,-1)  24 -> (1, 1, 0)
    4 -> (-1, 0, 0)  11 -> (0,-1, 1)   18 -> (1,-1, 0)  25 -> (1, 1, 1)
    5 -> (-1, 0, 1)  12 -> (0, 0,-1)   19 -> (1,-1, 1)
    6 -> (-1, 1,-1)  13 -> (0, 0, 1)   20 -> (1, 0,-1)

Fields

a: f64

length of the a-vector

b: f64

length of the b-vector

c: f64

length of the c-vector

distance_matrix: [f64; 26]

Distance to move in each direction, follows the ordering listed in Lattice.

shift_matrix: [[f64; 3]; 27]

The cartesian vectors for each shift in the [Lattice.distance_matrix] with the vector [0., 0., 0.] inserted at shift_matrix[13].

gradient_transform: [[f64; 3]; 3]

Transformation matrix for converting central difference gradients to the lattice basis.

to_fractional: [[f64; 3]; 3]

Transformation matrix for converting to fractional coordinates.

to_cartesian: [[f64; 3]; 3]

Transformation matrix for converting to cartesian coordinates.

volume: f64

The volume of the lattice.

Implementations

impl Lattice[src]

pub fn new(lattice: [[f64; 3]; 3]) -> Self[src]

Initialises the structure. Builds all the fields of the lattice structure from a 2d vector in the form:

[
    [ax, ay, az],
    [bx, by, bz],
    [cx, cy, cz],
]

Auto Trait Implementations

impl RefUnwindSafe for Lattice

impl Send for Lattice

impl Sync for Lattice

impl Unpin for Lattice

impl UnwindSafe for Lattice

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.