Struct Unitcell

Source

pub struct Unitcell { /* private fields */ }

Implementations§

Source §

impl Unitcell

Source

pub fn new(dim: usize) -> Self

Examples found in repository ?

examples/construct2.rs (line 9)

6fn main() {
7    let basis = Basis::new(BasisMatrix::from_row_slice(1, 1, &[1.0]));
8
9    let mut unitcell = Unitcell::new(1);
10    unitcell.add_site(CoordinateVector::from_element(1, 0.0), 0);
11    unitcell.add_bond(0, 0, OffsetVector::from_element(1, 1), 0);
12
13    let extent = ExtentVector::from_element(1, 16);
14    let boundary = vec![Boundary::Periodic; 1];
15    let graph = Graph::from_basis_unitcell_extent(&basis, &unitcell, &extent, &boundary);
16    support::print_graph(&graph);
17}

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examples/construct4.rs (line 9)

6fn main() {
7    let basis = Basis::new(BasisMatrix::from_row_slice(2, 2, &[1.0, 0.0, 0.0, 1.0]));
8
9    let mut unitcell = Unitcell::new(2);
10    unitcell.add_site(CoordinateVector::from_vec(vec![0.0, 0.0]), 0);
11    unitcell.add_bond(0, 0, OffsetVector::from_vec(vec![1, 0]), 0);
12    unitcell.add_bond(0, 0, OffsetVector::from_vec(vec![0, 1]), 0);
13
14    let extent = ExtentVector::from_vec(vec![4, 4]);
15    let boundary = vec![Boundary::Periodic; 2];
16    let graph = Graph::from_basis_unitcell_extent(&basis, &unitcell, &extent, &boundary);
17    support::print_graph(&graph);
18}

Source

pub fn simple(dim: usize) -> Self

Source

pub fn dimension(&self) -> usize

Examples found in repository ?

examples/construct_xml.rs (line 44)

6fn main() {
7    let args = std::env::args().collect::<Vec<_>>();
8
9    let mut file = support::resolve_lattices_xml().unwrap_or_else(|message| {
10        eprintln!("Error: {message}");
11        std::process::exit(127);
12    });
13    let mut basis_name = "square lattice".to_string();
14    let mut cell_name = "simple2d".to_string();
15    let mut length: usize = 4;
16
17    if args.len() > 1 {
18        if args.len() == 4 || args.len() == 5 {
19            file = std::path::PathBuf::from(&args[1]);
20            basis_name = args[2].clone();
21            cell_name = args[3].clone();
22            if args.len() == 5 {
23                length = args[4].parse::<usize>().unwrap_or_else(|_| {
24                    eprintln!("Error: invalid length: {}", args[4]);
25                    std::process::exit(127);
26                });
27            }
28        } else {
29            eprintln!("Error: {} xmlfile basis cell [length]", args[0]);
30            std::process::exit(127);
31        }
32    }
33
34    let basis = read_basis_from_file(&file, &basis_name).unwrap_or_else(|error| {
35        eprintln!("Failed to read basis XML entry '{basis_name}': {error}");
36        std::process::exit(127);
37    });
38
39    let cell = read_unitcell_from_file(&file, &cell_name).unwrap_or_else(|error| {
40        eprintln!("Failed to read unitcell XML entry '{cell_name}': {error}");
41        std::process::exit(127);
42    });
43
44    let extent = ExtentVector::from_element(cell.dimension(), length as i64);
45    let boundary = vec![Boundary::Periodic; cell.dimension()];
46    let graph = Graph::from_basis_unitcell_extent(&basis, &cell, &extent, &boundary);
47
48    support::print_graph(&graph);
49}

Source

pub fn add_site( &mut self, coordinate: CoordinateVector, site_type: i32, ) -> usize

Examples found in repository ?

examples/construct2.rs (line 10)

6fn main() {
7    let basis = Basis::new(BasisMatrix::from_row_slice(1, 1, &[1.0]));
8
9    let mut unitcell = Unitcell::new(1);
10    unitcell.add_site(CoordinateVector::from_element(1, 0.0), 0);
11    unitcell.add_bond(0, 0, OffsetVector::from_element(1, 1), 0);
12
13    let extent = ExtentVector::from_element(1, 16);
14    let boundary = vec![Boundary::Periodic; 1];
15    let graph = Graph::from_basis_unitcell_extent(&basis, &unitcell, &extent, &boundary);
16    support::print_graph(&graph);
17}

More examples

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examples/construct4.rs (line 10)

6fn main() {
7    let basis = Basis::new(BasisMatrix::from_row_slice(2, 2, &[1.0, 0.0, 0.0, 1.0]));
8
9    let mut unitcell = Unitcell::new(2);
10    unitcell.add_site(CoordinateVector::from_vec(vec![0.0, 0.0]), 0);
11    unitcell.add_bond(0, 0, OffsetVector::from_vec(vec![1, 0]), 0);
12    unitcell.add_bond(0, 0, OffsetVector::from_vec(vec![0, 1]), 0);
13
14    let extent = ExtentVector::from_vec(vec![4, 4]);
15    let boundary = vec![Boundary::Periodic; 2];
16    let graph = Graph::from_basis_unitcell_extent(&basis, &unitcell, &extent, &boundary);
17    support::print_graph(&graph);
18}

Source

pub fn add_bond( &mut self, source: usize, target: usize, target_offset: OffsetVector, bond_type: i32, ) -> usize

Examples found in repository ?

examples/construct2.rs (line 11)

6fn main() {
7    let basis = Basis::new(BasisMatrix::from_row_slice(1, 1, &[1.0]));
8
9    let mut unitcell = Unitcell::new(1);
10    unitcell.add_site(CoordinateVector::from_element(1, 0.0), 0);
11    unitcell.add_bond(0, 0, OffsetVector::from_element(1, 1), 0);
12
13    let extent = ExtentVector::from_element(1, 16);
14    let boundary = vec![Boundary::Periodic; 1];
15    let graph = Graph::from_basis_unitcell_extent(&basis, &unitcell, &extent, &boundary);
16    support::print_graph(&graph);
17}

More examples

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examples/construct4.rs (line 11)

6fn main() {
7    let basis = Basis::new(BasisMatrix::from_row_slice(2, 2, &[1.0, 0.0, 0.0, 1.0]));
8
9    let mut unitcell = Unitcell::new(2);
10    unitcell.add_site(CoordinateVector::from_vec(vec![0.0, 0.0]), 0);
11    unitcell.add_bond(0, 0, OffsetVector::from_vec(vec![1, 0]), 0);
12    unitcell.add_bond(0, 0, OffsetVector::from_vec(vec![0, 1]), 0);
13
14    let extent = ExtentVector::from_vec(vec![4, 4]);
15    let boundary = vec![Boundary::Periodic; 2];
16    let graph = Graph::from_basis_unitcell_extent(&basis, &unitcell, &extent, &boundary);
17    support::print_graph(&graph);
18}