Struct PolymerChain 

pub struct PolymerChain {
    pub smiles: String,
    pub repeat_count: usize,
    pub mn: f64,
    pub composition: Vec<MonomerUnit>,
    pub architecture: Architecture,
}

A single, fully resolved polymer chain instance.

A PolymerChain is the output of a builder: it holds the concrete SMILES string for the generated chain together with metadata computed at build time.

Fields

smiles: String

SMILES string representing this specific chain.

repeat_count: usize

Number of repeat units incorporated into the chain.

mn: f64

Number-average molecular weight in g/mol.

composition: Vec<MonomerUnit>

Monomer composition: each unit type with its molar fraction.

Homopolymers have a single element with fraction 1.0. Empty when composition was not tracked by the builder.

architecture: Architecture

Polymer architecture (linear by default).

Implementations

impl PolymerChain

pub fn new(smiles: String, repeat_count: usize, mn: f64) -> Self

Creates a new PolymerChain with the given SMILES, repeat count, and Mn.

composition defaults to empty and architecture to Linear. Use the builder methods Self::with_composition and Self::with_architecture to populate these fields.

pub fn with_composition(self, composition: Vec<MonomerUnit>) -> Self

Attaches monomer composition metadata to this chain.

pub fn with_architecture(self, architecture: Architecture) -> Self

Attaches architecture metadata to this chain.

Trait Implementations

impl Clone for PolymerChain

fn clone(&self) -> PolymerChain

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PolymerChain

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

Formats the value using the given formatter.

impl Display for PolymerChain

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

Formats the value using the given formatter.