Struct PyXyzWriter 

pub struct PyXyzWriter {
    pub filename: String,
    pub frames: Vec<String>,
}

In-memory writer for the XYZ molecular dynamics format.

Fields

filename: String

Output filename.

frames: Vec<String>

Accumulated frames as raw XYZ strings.

Implementations

impl PyXyzWriter

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

Create a new XYZ writer.

pub fn write_frame( &mut self, positions: &[f64], species: &[String], comment: impl Into<String>, )

Append a frame to the internal buffer.

positions is flat \[x0,y0,z0, x1,y1,z1, …\]; species has one entry per atom; comment is written to the second header line.

pub fn n_frames(&self) -> usize

Number of frames written so far.

pub fn as_string(&self) -> String

Return all frames concatenated as a single string.

Trait Implementations

impl Clone for PyXyzWriter

fn clone(&self) -> PyXyzWriter

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PyXyzWriter

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

Formats the value using the given formatter.

impl Default for PyXyzWriter

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for PyXyzWriter

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for PyXyzWriter

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

where __S: Serializer,

Serialize this value into the given Serde serializer.