Function bader::methods::weight

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

Finds the maxima associated with the current point, p.

Note: This function will deadlock if the points above it have no associated maxima in [VoxelMap.voxel_map].

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

Returns:

(isize, Vec::<f64>::with_capacity(14)): The maxima associated with the point, p, and it's associated weights.

Examples

use bader::density::Density;
use bader::atoms::Lattice;
use bader::voxel_map::VoxelMap;
use bader::methods::weight;
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.

// to avoid deadlock let's store maxima for all the values above us and
// store as either 61 or 62 to make the current point a boundary.
for i in [34, 37, 45, 49].iter() {
    voxel_map.maxima_store(*i, 62 - i % 2);
}
let (p_maxima, weights) = weight(33, &density, Arc::clone(&voxel_map));
let mut maxima = weights.into_iter().map(|(m, w)| m).collect::<Vec<usize>>();
maxima.sort_unstable();
assert_eq!(p_maxima, 61);
assert_eq!(maxima, vec![61, 62]);