Struct Material 

pub struct Material { /* private fields */ }

A material: a list of elements, a mass density and per-element energies.

Serializes (serde) to the canonical form of MaterialSpec with atom fractions and explicit densities and energies; deserializes from any valid spec, so a TOML file may give atom or mass fractions.

Implementations

impl Material

pub fn from_atom_fractions( parts: &[(u8, f64)], density_kg_m3: Option<f64>, ) -> Result<Self, MaterialError>

Build from (Z, atom fraction) pairs. Fractions are relative weights (see the module docs). density_kg_m3 may be None only for a single element with a tabulated density.

pub fn from_mass_fractions( parts: &[(u8, f64)], density_kg_m3: Option<f64>, ) -> Result<Self, MaterialError>

Build from (Z, mass fraction) pairs. Same rules as Material::from_atom_fractions.

pub fn with_name(self, name: impl Into<String>) -> Self

Set a display name (does not affect physics).

pub fn name(&self) -> Option<&str>

Display name, if set.

pub fn components(&self) -> &[Component]

Components in the order they were given.

pub fn mass_density(&self) -> f64

Mass density, kg/m³.

pub fn set_mass_density( &mut self, density_kg_m3: f64, ) -> Result<(), MaterialError>

Override the mass density, kg/m³.

pub fn mean_atomic_weight(&self) -> f64

Mean atomic weight sum(x_j M_j), g/mol.

pub fn atom_number_density(&self) -> f64

Total atom number density, atoms per m³.

pub fn number_density_of(&self, z: u8) -> Result<f64, MaterialError>

Number density of one element, atoms per m³.

pub fn atom_fractions(&self) -> Vec<(u8, f64)>

Atom fractions in component order.

pub fn mass_fractions(&self) -> Vec<(u8, f64)>

Mass fractions in component order.

pub fn displacement_energy_ev(&self, z: u8) -> Result<f64, MaterialError>

Displacement energy E_d of element z in this material, eV.

pub fn lattice_binding_energy_ev(&self, z: u8) -> Result<f64, MaterialError>

Lattice binding energy E_b of element z, eV.

pub fn surface_binding_energy_ev(&self, z: u8) -> Result<f64, MaterialError>

Surface binding energy E_s of element z, eV.

pub fn set_displacement_energy_ev( &mut self, z: u8, ev: f64, ) -> Result<(), MaterialError>

Set E_d for element z, eV.

pub fn set_lattice_binding_energy_ev( &mut self, z: u8, ev: f64, ) -> Result<(), MaterialError>

Set E_b for element z, eV.

pub fn set_surface_binding_energy_ev( &mut self, z: u8, ev: f64, ) -> Result<(), MaterialError>

Set E_s for element z, eV.

pub fn unset_energies(&self) -> Vec<(u8, EnergyKind)>

Energies that still have no value, in component order: a run should refuse to start while this is non-empty.

Trait Implementations

impl Clone for Material

fn clone(&self) -> Material

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Material

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Material

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl From<Material> for MaterialSpec

fn from(m: Material) -> Self

Converts to this type from the input type.

impl PartialEq for Material

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

Equality operator ==.

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

Inequality operator !=.

impl Serialize for Material

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 Material

impl TryFrom<MaterialSpec> for Material

type Error = MaterialError

The type returned in the event of a conversion error.

fn try_from(spec: MaterialSpec) -> Result<Self, MaterialError>

Performs the conversion.