Struct MoleculeIn 

pub struct MoleculeIn {
    pub id: Option<String>,
    pub atoms: Vec<AtomIn>,
    pub bonds: Vec<BondIn>,
    pub color: Option<String>,
    pub atom_shade: Option<Vec<f64>>,
    pub bond_shade: Option<Vec<f64>>,
    pub shade_vmin: Option<f64>,
    pub shade_vmax: Option<f64>,
    pub mark_atoms: Vec<i32>,
    pub mark_bonds: Vec<(i32, i32)>,
    pub scale: f64,
    pub weight: f64,
}

One molecule ready to paint (coords already in SVG / SCALE space).

MVP extras: optional per-atom / per-bond shade scores and mark indices.

Fields

id: Option<String>

atoms: Vec<AtomIn>

bonds: Vec<BondIn>

color: Option<String>

Ink color for backbone bonds and atom labels (CSS). Default #111.

atom_shade: Option<Vec<f64>>

Per-atom shade scores (same order as Self::atoms); omit if unshaded.

bond_shade: Option<Vec<f64>>

Per-bond shade scores (same order as Self::bonds).

shade_vmin: Option<f64>

Shade colormap window low (default 0). Not inferred from data.

shade_vmax: Option<f64>

Shade colormap window high (default 1). Not inferred from data.

mark_atoms: Vec<i32>

Atom indices to circle (publication marks).

mark_bonds: Vec<(i32, i32)>

Bond endpoint index pairs to circle/stroke-mark.

scale: f64

Uniform diagram scale (font, stroke, pad, geometry). 1.0 = house size.

weight: f64

Ink weight for backbone stroke and label glyph thicken. 1.0 = house; may go down to ~2/3 (Regular stem); typical thicken up to ~2.

Implementations

impl MoleculeIn

pub fn diagram_scale(&self) -> f64

Effective diagram scale; non-positive values fall back to 1.0.

pub fn diagram_weight(&self) -> f64

Absolute ink multiplier for this mol (user weight × house base).

Panics

Panics if Self::weight is invalid (see crate::metrics::diagram_weight).

Trait Implementations

impl Clone for MoleculeIn

fn clone(&self) -> MoleculeIn

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for MoleculeIn

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for MoleculeIn

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for MoleculeIn

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

Tests for self and other values to be equal, and is used by ==.

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

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Serialize for MoleculeIn

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

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl StructuralPartialEq for MoleculeIn