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.

pub fn bcu() -> Self

Body-centered cubic (bcu) topology: 2 nodes at (0,0,0) and (0.5,0.5,0.5). 8-connected, found in UiO-66 and related Zr-MOFs.

pub fn fcu() -> Self

Face-centered cubic (fcu) topology: 4 nodes with 12-connectivity. Common in UiO-66 type structures.

pub fn nbo() -> Self

NbO (nbo) topology: 2 nodes with square-planar 4-connectivity. Found in MOF-101 and HKUST-1 (partially).

pub fn pts() -> Self

PtS (pts) topology: 2 nodes — one tetrahedral (4-conn) and one square-planar (4-conn). Found in MOF-11 and related pillared structures.

pub fn kgm() -> Self

Kagomé (kgm) topology: 3 nodes in 2D hexagonal Kagomé lattice. 4-connected, found in many layered MOFs.

pub fn hxl() -> Self

Hexagonal (hxl) topology: single node with 6-connected hexagonal lattice. 2D honeycomb-like, found in layered coordination polymers.

pub fn pillared_sql() -> Self

Simple cubic with pillars (pcu-pillar): pcu with additional vertical pillaring. Used for pillared-layer MOFs.

pub fn from_name(name: &str) -> Option<Self>

Look up a topology by name string.

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.