Struct PyLammpsReader 

pub struct PyLammpsReader {
    pub filename: String,
    pub atom_data: Vec<Vec<f64>>,
    pub box_bounds: [[f64; 2]; 3],
}

In-memory reader for LAMMPS dump files.

Fields

filename: String

Source filename.

atom_data: Vec<Vec<f64>>

Flat atom data: \[id, type, x, y, z, …\] per atom (5 fields each).

box_bounds: [[f64; 2]; 3]

Simulation box bounds \[\[xlo, xhi\\], \[ylo, yhi\], \[zlo, zhi\]].

Implementations

impl PyLammpsReader

pub fn new(filename: impl Into<String>) -> Self

Create a new LAMMPS reader.

pub fn load_data(&mut self, atom_data: Vec<Vec<f64>>, box_bounds: [[f64; 2]; 3])

Load in-memory atom data and box bounds.

pub fn read_atoms(&self) -> &[Vec<f64>]

Return a reference to all atom records.

pub fn n_atoms(&self) -> usize

Number of atoms in the last read frame.

pub fn box_bounds(&self) -> [[f64; 2]; 3]

Box bounds \[\[xlo,xhi\\],\[ylo,yhi\],\[zlo,zhi\]].

pub fn box_lengths(&self) -> [f64; 3]

Box side lengths \[Lx, Ly, Lz\].

Trait Implementations

impl Clone for PyLammpsReader

fn clone(&self) -> PyLammpsReader

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PyLammpsReader

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

Formats the value using the given formatter.

impl Default for PyLammpsReader

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for PyLammpsReader

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for PyLammpsReader

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.