Struct NetcdfTrajectoryBuilder 

pub struct NetcdfTrajectoryBuilder {
    pub title: String,
    pub application: String,
    pub frames: Vec<TrajectoryFrame>,
    pub use_angstroms: bool,
}

Fluent builder for writing NetCDF-convention trajectories.

Fields

title: String

Title / description of the trajectory.

application: String

Application name that produced this trajectory.

frames: Vec<TrajectoryFrame>

Frames in insertion order.

use_angstroms: bool

Whether positions are stored in Å (true) or nm (false).

Implementations

impl NetcdfTrajectoryBuilder

pub fn new() -> Self

Create an empty builder.

pub fn with_title(self, title: &str) -> Self

Set the trajectory title.

pub fn with_application(self, app: &str) -> Self

Set the application name.

pub fn in_angstroms(self) -> Self

Use Å as the position unit.

pub fn in_nanometres(self) -> Self

Use nm as the position unit.

pub fn add_frame(&mut self, frame: TrajectoryFrame)

Append a frame to the trajectory.

pub fn frame_count(&self) -> usize

Number of frames stored.

pub fn n_atoms(&self) -> usize

Number of atoms (taken from the first frame; 0 if empty).

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

Compute the RMSD trajectory (each frame vs. frame 0).

pub fn write_cdl<W: Write>(&self, writer: &mut W) -> Result<()>

Write a minimal CDL representation to a writer.

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

Extract the time series (ps) of all frames.

pub fn com_trajectory(&self) -> Vec<[f64; 3]>

Compute per-frame centre-of-mass trajectories.

pub fn frame(&self, idx: usize) -> &TrajectoryFrame

Get frame at a specific index (panics if out of range).

Trait Implementations

impl Clone for NetcdfTrajectoryBuilder

fn clone(&self) -> NetcdfTrajectoryBuilder

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for NetcdfTrajectoryBuilder

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

Formats the value using the given formatter.

impl Default for NetcdfTrajectoryBuilder

fn default() -> NetcdfTrajectoryBuilder

Returns the “default value” for a type.