Struct AmberBox 

pub struct AmberBox {
    pub a: f64,
    pub b: f64,
    pub c: f64,
    pub alpha: f64,
    pub beta: f64,
    pub gamma: f64,
}

Periodic box dimensions for AMBER simulations.

Fields

a: f64

Box length in X direction (Å).

b: f64

Box length in Y direction (Å).

c: f64

Box length in Z direction (Å).

alpha: f64

Box angle alpha (degrees).

beta: f64

Box angle beta (degrees).

gamma: f64

Box angle gamma (degrees).

Implementations

impl AmberBox

pub fn cubic(a: f64) -> Self

Create a cubic box with side length a (Å).

pub fn orthorhombic(a: f64, b: f64, c: f64) -> Self

Create an orthorhombic box.

pub fn is_cubic(&self) -> bool

Whether the box is cubic (all sides equal, all angles 90°).

pub fn is_orthorhombic(&self) -> bool

Whether the box is orthorhombic (all angles 90°).

pub fn volume(&self) -> f64

Compute the volume (ų) using the general parallelepiped formula.

pub fn in_angstrom(&self) -> Self

Convert box dimensions to Å (already in Å, returns same object).

pub fn in_nm(&self) -> [f64; 6]

Convert box dimensions to nm (divide all lengths by 10).

Trait Implementations

impl Clone for AmberBox

fn clone(&self) -> AmberBox

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AmberBox

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

Formats the value using the given formatter.