Struct AtomTypeDesc 

pub struct AtomTypeDesc {
    pub name: String,
    pub mass: f64,
    pub charge: f64,
    pub lj_epsilon: f64,
    pub lj_sigma: f64,
}

Atom type descriptor: element name, mass, charge.

Fields

name: String

Element symbol or name (e.g. “Ar”, “Na+”).

mass: f64

Mass in reduced units (or amu).

charge: f64

Partial charge in reduced units (or elementary charge).

lj_epsilon: f64

Lennard-Jones epsilon for this type.

lj_sigma: f64

Lennard-Jones sigma for this type.

Implementations

impl AtomTypeDesc

pub fn argon() -> Self

Argon-like atom (ε=1, σ=1, neutral).

pub fn sodium_ion() -> Self

Sodium ion (positive charge).

pub fn chloride_ion() -> Self

Chloride ion (negative charge).

Trait Implementations

impl Clone for AtomTypeDesc

fn clone(&self) -> AtomTypeDesc

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AtomTypeDesc

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for AtomTypeDesc

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for AtomTypeDesc

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

where __S: Serializer,

Serialize this value into the given Serde serializer.