Struct DumpTimeSeries 

pub struct DumpTimeSeries {
    pub frames: Vec<LammpsDumpFrame>,
}

Analysis utilities for a time series of LAMMPS dump frames.

Fields

frames: Vec<LammpsDumpFrame>

All frames in the series.

Implementations

impl DumpTimeSeries

pub fn new(frames: Vec<LammpsDumpFrame>) -> Self

Construct from a vector of frames.

pub fn from_str(content: &str) -> Result<Self, String>

Parse from a multi-frame dump string.

pub fn len(&self) -> usize

Number of frames.

pub fn is_empty(&self) -> bool

Whether there are no frames.

pub fn timesteps(&self) -> Vec<u64>

Extract all timesteps in order.

pub fn mean_ke_series(&self) -> Vec<Option<f64>>

Extract mean kinetic energy per frame.

pub fn number_density_series(&self) -> Vec<f64>

Extract number density per frame.

pub fn frame_at_timestep(&self, ts: u64) -> Option<&LammpsDumpFrame>

Get the frame at a given timestep, if present.

pub fn mean_position_by_type(&self, atom_type: u32) -> Option<[f64; 3]>

Mean position of atom type atom_type averaged over all frames.