Struct GroWriter 

pub struct GroWriter {
    pub path: PathBuf,
}

Write GROMACS .gro format snapshots (coordinates in nm).

Positions are stored as-is; the caller is responsible for unit conversion.

Fields

path: PathBuf

Output path.

Implementations

impl GroWriter

pub fn new(path: impl Into<PathBuf>) -> Self

Create a new GroWriter targeting path.

pub fn write_frame( &self, frame: &ParticleFrame, box_vecs: [f32; 3], ) -> Result<()>

Write a single frame in GRO format with optional box vectors.

box_vecs should be \[lx, ly, lz\] in nm.

Trait Implementations

impl Clone for GroWriter

fn clone(&self) -> GroWriter

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for GroWriter

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

Formats the value using the given formatter.