Struct BondGraph 

pub struct BondGraph {
    pub bonds: Vec<Bond>,
    /* private fields */
}

Connectivity graph over the P1 cell.

Fields

bonds: Vec<Bond>

Perceived bonds.

Implementations

impl BondGraph

pub fn from_explicit(structure: &Structure) -> Result<Self, Error>

Connectivity from the explicit bonds only.

This is the graph a builder states: distances are not perceived, so a close contact across a pore is not silently made a bond. The structure must be P1 (the carbon builders are), because an explicit bond names an atom index in the P1 cell.

Errors

Returns Error::InvalidInput for a non-P1 structure or a failed P1 expansion.

pub fn n_atoms(&self) -> usize

Number of atoms.

pub fn degree(&self, index: usize) -> usize

Coordination number of one atom.

pub fn bonds_of(&self, index: usize) -> &[usize]

Bond indices incident to one atom.

pub fn components(&self) -> Vec<Vec<usize>>

Connected components as sorted atom-index lists.

Trait Implementations

impl Clone for BondGraph

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BondGraph

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

Formats the value using the given formatter.

impl PartialEq for BondGraph

fn eq(&self, other: &Self) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl StructuralPartialEq for BondGraph