Struct Grid 

pub struct Grid {
    pub dim: [usize; 3],
    pub origin: [f64; 3],
    pub cell: [[f64; 3]; 3],
    pub pbc: [bool; 3],
    /* private fields */
}

A collection of named scalar arrays on a shared uniform spatial grid.

Cell vectors are stored as columns (same convention as SimBox). The Cartesian position of voxel (i, j, k) is:

origin + (i/nx)*cell_col0 + (j/ny)*cell_col1 + (k/nz)*cell_col2

Fields

dim: [usize; 3]

Grid dimensions [nx, ny, nz].

origin: [f64; 3]

Cartesian origin in Ångström.

cell: [[f64; 3]; 3]

Cell matrix: columns are the three lattice vectors (Å).

pbc: [bool; 3]

Periodic boundary flags for each axis.

Implementations

impl Grid

pub fn new( dim: [usize; 3], origin: [f64; 3], cell: [[f64; 3]; 3], pbc: [bool; 3], ) -> Grid

Create an empty grid with the given spatial definition.

pub fn total(&self) -> usize

Total number of voxels: nx * ny * nz.

pub fn insert( &mut self, name: impl Into<String>, data: Vec<f64>, ) -> Result<(), MolRsError>

Insert (or replace) a named array.

data must have length nx * ny * nz in row-major (ix, iy, iz) order.

pub fn get( &self, name: &str, ) -> Option<ArrayBase<OwnedRepr<f64>, Dim<IxDynImpl>>>

Return a named array reshaped to (nx, ny, nz), or None if absent.

pub fn get_raw(&self, name: &str) -> Option<&[f64]>

Borrow the raw flat slice for a named array, or None if absent.

pub fn contains(&self, name: &str) -> bool

Whether a named array is present.

pub fn len(&self) -> usize

Number of named arrays stored in this grid.

pub fn is_empty(&self) -> bool

Returns true if no arrays are stored.

pub fn raw_arrays(&self) -> impl Iterator<Item = (&str, &[f64])>

Iterate over (name, flat_data) pairs.

pub fn keys(&self) -> impl Iterator<Item = &str>

Iterate over array names.

pub fn voxel_position(&self, ix: usize, iy: usize, iz: usize) -> [f64; 3]

Compute Cartesian position of voxel (ix, iy, iz).

Trait Implementations

impl Clone for Grid

fn clone(&self) -> Grid

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Grid

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

Formats the value using the given formatter.

impl PartialEq for Grid

fn eq(&self, other: &Grid) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl StructuralPartialEq for Grid