Struct OutsideBoxRestraint 

pub struct OutsideBoxRestraint {
    pub min: [F; 3],
    pub max: [F; 3],
}

Packmol kind 7 — linear penalty forcing atom outside axis-aligned box.

Fields

min: [F; 3]

max: [F; 3]

Implementations

impl OutsideBoxRestraint

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

Trait Implementations

impl AtomRestraint for OutsideBoxRestraint

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 is_parallel_safe(&self) -> bool

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

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.

impl Clone for OutsideBoxRestraint

fn clone(&self) -> OutsideBoxRestraint

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for OutsideBoxRestraint

impl Debug for OutsideBoxRestraint

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

Formats the value using the given formatter.