Struct Topology 

pub struct Topology {
    pub name: String,
    pub nodes: Vec<[f64; 3]>,
    pub edges: Vec<(usize, usize, [i32; 3])>,
}

Topology definition: positions and edges for a network.

Fields

name: String

Name of the topology (e.g., “pcu”, “dia”, “sql”).

nodes: Vec<[f64; 3]>

Node positions in fractional coordinates.

edges: Vec<(usize, usize, [i32; 3])>

Edges as (node_i, node_j, cell_offset_j). cell_offset_j = [da, db, dc] for the periodic image of node_j.

Implementations

impl Topology

pub fn pcu() -> Self

Primitive cubic (pcu) topology: single node at origin with 6 edges. Common for MOF-5 type structures.

pub fn dia() -> Self

Diamond (dia) topology: two nodes with tetrahedral connectivity.

pub fn sql() -> Self

Square lattice (sql) for 2D frameworks.

Trait Implementations

impl Clone for Topology

fn clone(&self) -> Topology

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Topology

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Topology

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for Topology

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.