Function bader::methods::ongrid

pub fn ongrid(
    p: usize, 
    density: &Density<'_>, 
    weight_map: WeightMap
) -> (isize, Vec<(usize, f64)>)

Finds the maxima associated with the current point, p.

• p: The point from which to step.
• density: The reference Density.
• weight_map: An Arc wrapped VoxelMap for tracking the maxima.

Returns:

(isize, Vec::with_capacity(0)): The point current point's maxima and it's weights. As this is not the weight method there are no weights.

Examples

use bader::density::Density;
use bader::atoms::Lattice;
use bader::voxel_map::VoxelMap;
use bader::methods::ongrid;
use std::sync::Arc;

// Intialise the reference density.
let data = (0..64).map(|rho| rho as f64).collect::<Vec<f64>>();
let lattice = Lattice::new([[3., 0., 0.], [0., 3., 0.], [0., 0., 3.]]);
let density = Density::new(&data,
                           [4, 4, 4],
                           lattice.to_cartesian,
                           1E-8,
                           None,
                           [0., 0., 0.]);
let voxel_map = VoxelMap::new(64);
let voxel_map = Arc::new(voxel_map);
// The highest gradient between point, p = 33, and it's neighbours, with
// periodic boundary conditions, is with point p = 61 however as this hasn't
// been stored so this would block.
// assert_eq!(ongrid(33, &density, Arc::clone(&voxel_map)).0, -1);
// after stroing the maxima for the point, p = 61, ongrid will now return
// this value.
voxel_map.maxima_store(61, 63);
assert_eq!(ongrid(33, &density, Arc::clone(&voxel_map)).0, 63)