Struct OutsideSphereRestraint 

pub struct OutsideSphereRestraint {
    pub center: [F; 3],
    pub radius: F,
}

Packmol kind 8 — quadratic penalty forcing atom outside sphere.

Fields

center: [F; 3]

radius: F

Implementations

impl OutsideSphereRestraint

pub fn new(center: [F; 3], radius: F) -> Self

Trait Implementations

impl AtomRestraint for OutsideSphereRestraint

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 OutsideSphereRestraint

fn clone(&self) -> OutsideSphereRestraint

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for OutsideSphereRestraint

impl Debug for OutsideSphereRestraint

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

Formats the value using the given formatter.