Struct DcdFrame 

pub struct DcdFrame {
    pub x: Vec<f32>,
    pub y: Vec<f32>,
    pub z: Vec<f32>,
}

A single DCD coordinate frame. CHARMM stores x, y, z as separate arrays.

Fields

x: Vec<f32>

X coordinates (Å).

y: Vec<f32>

Y coordinates (Å).

z: Vec<f32>

Z coordinates (Å).

Implementations

impl DcdFrame

pub fn n_atoms(&self) -> usize

Number of atoms.

pub fn position(&self, i: usize) -> [f32; 3]

Get position of atom i as [x, y, z].

pub fn to_interleaved(&self) -> Vec<[f32; 3]>

Convert to interleaved positions.

pub fn center_of_geometry(&self) -> [f32; 3]

Center of geometry (unweighted).