Struct PyXyzReader 

pub struct PyXyzReader {
    pub filename: String,
    pub species: Vec<String>,
    pub pos_flat: Vec<f64>,
}

In-memory reader for the XYZ molecular dynamics format.

Fields

filename: String

Source filename.

species: Vec<String>

Atom species strings (e.g., "C", "H", "O").

pos_flat: Vec<f64>

Flat positions: \[x0, y0, z0, x1, y1, z1, …\].

Implementations

impl PyXyzReader

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

Create a new XYZ reader.

pub fn load_data(&mut self, species: Vec<String>, pos_flat: Vec<f64>)

Load in-memory data (useful in tests without touching disk).

pub fn n_atoms(&self) -> usize

Number of atoms.

pub fn positions(&self) -> &[f64]

Position array \[x, y, z, …\] for all atoms.

pub fn species(&self) -> &[String]

Species array.

pub fn position_of(&self, i: usize) -> Option<[f64; 3]>

Position \[x, y, z\] of atom i.

Trait Implementations

impl Clone for PyXyzReader

fn clone(&self) -> PyXyzReader

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PyXyzReader

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

Formats the value using the given formatter.

impl Default for PyXyzReader

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for PyXyzReader

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for PyXyzReader

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

where __S: Serializer,

Serialize this value into the given Serde serializer.