Struct WorkBuffers 

pub struct WorkBuffers {

    pub gxcar: Vec<[F; 3]>,
    pub mol_descs: Vec<(usize, usize, usize, usize)>,
    pub radiuswork: Vec<F>,
    pub fmol: Vec<F>,
    pub flash_ind: Vec<usize>,
    pub flash_l: Vec<usize>,
    pub cached_x: Vec<F>,
    pub cached_comptype: Vec<bool>,
    pub cached_init1: bool,
    pub cached_ncells: [usize; 3],
    pub cached_cell_length: [F; 3],
    pub cached_pbc_min: [F; 3],
    pub cached_pbc_length: [F; 3],
    pub cached_pbc_periodic: [bool; 3],
    pub cached_geometry_valid: bool,
}

Reusable mutable buffers shared across packing iterations.

Fields

gxcar: Vec<[F; 3]>

Cartesian gradient accumulator used by objective gradient evaluation.

mol_descs: Vec<(usize, usize, usize, usize)>

Reused per-active-molecule descriptor list (itype, icart0, ilubar, ilugan) for the phase-structured expand_molecules / project_cartesian_gradient passes. Both rebuild it from the current comptype each call (cheap index arithmetic, no trig); persisting the Vec keeps that hot rebuild allocation-free.

radiuswork: Vec<F>

Temporary radius backup used by movebad/radius scaling paths.

fmol: Vec<F>

Per-molecule score buffer used by flashsort/movebad ranking.

flash_ind: Vec<usize>

Index permutation buffer reused by flashsort in movebad.

flash_l: Vec<usize>

Histogram bucket buffer reused by flashsort.

cached_x: Vec<F>

Last x-vector whose expanded Cartesian geometry is still resident in PackContext.

cached_comptype: Vec<bool>

Active-type mask associated with cached_x.

cached_init1: bool

Whether the cached geometry was built in init1 mode.

cached_ncells: [usize; 3]

Cell grid signature for the cached geometry.

cached_cell_length: [F; 3]

cached_pbc_min: [F; 3]

cached_pbc_length: [F; 3]

cached_pbc_periodic: [bool; 3]

cached_geometry_valid: bool

Whether the cached geometry metadata is valid.

Implementations

impl WorkBuffers

pub fn new(ntotat: usize) -> Self

pub fn ensure_atom_capacity(&mut self, ntotat: usize)

pub fn matches_cached_geometry( &self, x: &[F], comptype: &[bool], init1: bool, ncells: [usize; 3], cell_length: [F; 3], pbc_min: [F; 3], pbc_length: [F; 3], pbc_periodic: [bool; 3], ) -> bool

pub fn update_cached_geometry( &mut self, x: &[F], comptype: &[bool], init1: bool, ncells: [usize; 3], cell_length: [F; 3], pbc_min: [F; 3], pbc_length: [F; 3], pbc_periodic: [bool; 3], )