Struct InsideBoxRestraint 

pub struct InsideBoxRestraint {
    pub min: [F; 3],
    pub max: [F; 3],
    pub periodic: [bool; 3],
}

Packmol kind 3 — quadratic penalty forcing atom inside axis-aligned box.

periodic[k] == true marks axis k as periodic: the pair-kernel minimum-image wrap uses this box’s extent for axis k, and the cell list on axis k wraps instead of clamping. The soft confinement penalty (f / fg) is always active regardless of periodic — a periodic axis still keeps atoms in the reference image via the penalty; periodic only affects pair-distance and cell lookup.

Fields

min: [F; 3]

max: [F; 3]

periodic: [bool; 3]

Implementations

impl InsideBoxRestraint

pub fn new(min: [F; 3], max: [F; 3], periodic: [bool; 3]) -> Self

Construct a box restraint with explicit bounds and per-axis periodicity flags. Pass [false; 3] for a purely-confining box; [true; 3] for a fully-periodic box; mixed flags give slab geometries (e.g. [true, true, false] = XY-periodic slab).

pub fn cube_from_origin(origin: [F; 3], side: F, periodic: [bool; 3]) -> Self

Construct an axis-aligned cubic box from an origin and isotropic side length, with per-axis periodicity flags.

pub fn from_simbox(simbox: &SimBox, periodic: [bool; 3]) -> Self

Construct an axis-aligned box from a molrs-core SimBox.

The restraint bounds are origin → origin + lengths; caller supplies the periodic flags explicitly (the SimBox type does not currently carry per-axis periodicity). Off-axis cells (triclinic tilts) are not representable as an axis-aligned restraint — write a custom impl AtomRestraint for those.

Trait Implementations

impl AtomRestraint for InsideBoxRestraint

fn f(&self, pos: &[F; 3], scale: F, _scale2: F) -> F

fn fg(&self, pos: &[F; 3], scale: F, scale2: F, g: &mut [F; 3]) -> F

fn periodic_box(&self) -> Option<([F; 3], [F; 3], [bool; 3])>

Declare that this restraint defines a periodic box for the pair-kernel minimum-image wrap. Return Some((min, max, periodic)) where periodic[k] == true marks axis k as wrapping. Default None means this restraint does not imply PBC.

fn is_parallel_safe(&self) -> bool

fn name(&self) -> &'static str

impl Clone for InsideBoxRestraint

fn clone(&self) -> InsideBoxRestraint

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for InsideBoxRestraint

impl Debug for InsideBoxRestraint

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

Formats the value using the given formatter.