lattice_core/
unitcell.rs

1use crate::types::{CoordinateVector, OffsetVector};
2
3#[derive(Clone, Debug, PartialEq)]
4pub struct Site {
5  pub coordinate: CoordinateVector,
6  pub site_type: i32,
7}
8
9#[derive(Clone, Debug, PartialEq)]
10pub struct Bond {
11  pub source: usize,
12  pub target: usize,
13  pub target_offset: OffsetVector,
14  pub bond_type: i32,
15}
16
17#[derive(Clone, Debug, PartialEq)]
18pub struct Unitcell {
19  dim: usize,
20  sites: Vec<Site>,
21  bonds: Vec<Bond>,
22}
23
24impl Unitcell {
25  pub fn new(dim: usize) -> Self {
26    Self { dim, sites: Vec::new(), bonds: Vec::new() }
27  }
28
29  pub fn simple(dim: usize) -> Self {
30    let mut cell = Self::new(dim);
31    cell.add_site(CoordinateVector::zeros(dim), 0);
32    for axis in 0..dim {
33      let mut offset = OffsetVector::zeros(dim);
34      offset[axis] = 1;
35      cell.add_bond(0, 0, offset, 0);
36    }
37    cell
38  }
39
40  pub fn dimension(&self) -> usize {
41    self.dim
42  }
43
44  pub fn num_sites(&self) -> usize {
45    self.sites.len()
46  }
47
48  pub fn num_bonds(&self) -> usize {
49    self.bonds.len()
50  }
51
52  pub fn site(&self, index: usize) -> &Site {
53    &self.sites[index]
54  }
55
56  pub fn bond(&self, index: usize) -> &Bond {
57    &self.bonds[index]
58  }
59
60  pub fn max_neighbors(&self) -> usize {
61    let mut counts = vec![0usize; self.num_sites()];
62    for bond in &self.bonds {
63      counts[bond.source] += 1;
64      counts[bond.target] += 1;
65    }
66    counts.into_iter().max().unwrap_or(0)
67  }
68
69  pub fn add_site(&mut self, coordinate: CoordinateVector, site_type: i32) -> usize {
70    assert_eq!(coordinate.len(), self.dim, "site coordinate dimension mismatch");
71    for value in coordinate.iter() {
72      if *value < 0.0 || *value >= 1.0 {
73        panic!("site coordinate out of range");
74      }
75    }
76    let index = self.sites.len();
77    self.sites.push(Site { coordinate, site_type });
78    index
79  }
80
81  pub fn add_bond(&mut self, source: usize, target: usize, target_offset: OffsetVector, bond_type: i32) -> usize {
82    if source >= self.num_sites() || target >= self.num_sites() {
83      panic!("site index out of range");
84    }
85    if target_offset.len() != self.dim {
86      panic!("unitcell offset dimension mismatch");
87    }
88    let index = self.bonds.len();
89    self.bonds.push(Bond { source, target, target_offset, bond_type });
90    index
91  }
92}
lattice_core/unitcell.rs

lattice_core/
unitcell.rs
