Struct H5mdArrays 

pub struct H5mdArrays {

    pub n_frames: usize,
    pub natoms: usize,
    pub positions: Vec<f64>,
    pub edges: Vec<f64>,
    pub species_z: Vec<i32>,
    pub forces: Option<Vec<f64>>,
    pub velocities: Option<Vec<f64>>,
    pub velocity_unit: String,
    pub boundary: [String; 3],
    pub times: Vec<f64>,
    pub time_unit: String,
    pub length_unit: String,
    pub force_unit: String,
}

Time-dependent cooked trajectory for one traj_id.

Fields

n_frames: usize

natoms: usize

positions: Vec<f64>

[T][N][3] row-major f64.

edges: Vec<f64>

[T][3][3] H5MD box/edges (lattice vectors, or boxl+angles).

species_z: Vec<i32>

Integer Z, length N.

forces: Option<Vec<f64>>

[T][N][3] if any frame has forces; frames without forces are zeros.

velocities: Option<Vec<f64>>

[T][N][3] if any frame has velocities; frames without are zeros.

velocity_unit: String

boundary: [String; 3]

H5MD box boundary strings, from CON pbc (periodic when absent).

times: Vec<f64>

[T] times in [H5MD_TIME_ATTR] (CON time or i * timestep, else frame index).

time_unit: String

length_unit: String

force_unit: String

Trait Implementations

impl Clone for H5mdArrays

fn clone(&self) -> H5mdArrays

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for H5mdArrays

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

Formats the value using the given formatter.