Struct Sbu 

pub struct Sbu {
    pub label: String,
    pub elements: Vec<u8>,
    pub positions: Vec<[f64; 3]>,
    pub connections: Vec<ConnectionPoint>,
    pub geometry: Option<CoordinationGeometry>,
}

A Secondary Building Unit (SBU) — a molecular fragment with connection points.

Fields

label: String

Human-readable label (e.g., “Zn4O”, “BDC_linker”).

elements: Vec<u8>

Atomic numbers.

positions: Vec<[f64; 3]>

Cartesian coordinates (Å), local frame.

connections: Vec<ConnectionPoint>

Connection points where other SBUs can attach.

geometry: Option<CoordinationGeometry>

Coordination geometry of the central metal/node (if applicable).

Implementations

impl Sbu

pub fn new(label: &str) -> Self

Create a new SBU.

pub fn add_atom(&mut self, element: u8, position: [f64; 3])

Add an atom to the SBU.

pub fn add_connection( &mut self, position: [f64; 3], direction: [f64; 3], kind: &str, )

Add a connection point.

pub fn num_atoms(&self) -> usize

Number of atoms in this SBU.

pub fn num_connections(&self) -> usize

Number of connection points.

pub fn centroid(&self) -> [f64; 3]

Centroid of all atoms.

pub fn metal_node( element: u8, bond_length: f64, geometry: CoordinationGeometry, ) -> Self

Create a metal-node SBU with ideal coordination geometry at the origin.

element: atomic number of the metal center bond_length: metal–connection distance (Å) geometry: desired coordination geometry

pub fn linear_linker(elements: &[u8], spacing: f64, kind: &str) -> Self

Create a linear linker SBU between two connection points.

Places atoms along the x-axis with connection points at each end.

Trait Implementations

impl Clone for Sbu

fn clone(&self) -> Sbu

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Sbu

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Sbu

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for Sbu

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

where __S: Serializer,

Serialize this value into the given Serde serializer.