Struct AtomParam 

pub struct AtomParam {
    pub charge: f64,
    pub mass: f64,
    pub type_idx: usize,
}

Per-atom force field parameters.

Contains the computed properties for a single atom after DREIDING parameterization.

Fields

• charge — Partial atomic charge in elementary charge units
• mass — Atomic mass in atomic mass units (amu)
• type_idx — Index into the atom type table

Fields

charge: f64

Partial atomic charge (e).

mass: f64

Atomic mass (amu).

type_idx: usize

Index into the atom type name table.

Trait Implementations

impl Clone for AtomParam

fn clone(&self) -> AtomParam

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AtomParam

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

Formats the value using the given formatter.

impl PartialEq for AtomParam

fn eq(&self, other: &AtomParam) -> 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 StructuralPartialEq for AtomParam