Struct PackResult 

pub struct PackResult {
    pub frame: Frame,
    pub fdist: F,
    pub frest: F,
    pub converged: bool,
}

Result of a packing run.

The frame contains an “atoms” block with x, y, z, element, mol_id columns — moved from the packing context (zero-copy ownership transfer).

Fields

frame: Frame

Atoms frame with x, y, z (f32), element (String), mol_id (i64).

fdist: F

Maximum inter-molecular distance violation at termination.

frest: F

Maximum constraint violation at termination.

converged: bool

Whether the packing converged (fdist < precision && frest < precision).

Implementations

impl PackResult

pub fn positions(&self) -> Vec<[F; 3]>

Extract atom positions as Vec<[F; 3]> (SoA→AoS conversion).

pub fn natoms(&self) -> usize

Number of atoms in the result.

Trait Implementations

impl Clone for PackResult

fn clone(&self) -> PackResult

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PackResult

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

Formats the value using the given formatter.