Struct Morse 

pub struct Morse { /* private fields */ }

Morse potential U = D(1 − e^{−a(r − r_e)})² − D (minimum −D at r_e).

Implementations

impl Morse

pub fn new( well_depth: Fix128, width: Fix128, equilibrium_distance: Fix128, ) -> Result<Self, PairPotentialError>

Well depth D ≥ 0, width parameter a > 0 (1/length) and equilibrium distance r_e > 0.

Errors

PairPotentialError::NegativeWellDepth, PairPotentialError::NonPositiveWidth, PairPotentialError::NonPositiveEquilibriumDistance.

pub fn harmonic_force_constant(&self) -> Fix128

Harmonic force constant at the minimum, 2 D a².

Trait Implementations

impl Clone for Morse

fn clone(&self) -> Self

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for Morse

impl Debug for Morse

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

Formats the value using the given formatter.

impl Eq for Morse

impl PairPotential for Morse

fn energy(&self, r: Fix128) -> Result<Fix128, PairPotentialError>

Potential energy U(r) at distance r > 0.

fn force(&self, r: Fix128) -> Result<Fix128, PairPotentialError>

Radial force F(r) = −dU/dr at r > 0 (positive = repulsive).

fn force_on_first(&self, d: Vec3Fix) -> Result<Vec3Fix, PairPotentialError>

Force on the first particle of a pair separated by d = x_i − x_j: F(|d|) d / |d|. The second particle receives the negative.

impl PartialEq for Morse

fn eq(&self, other: &Self) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl StructuralPartialEq for Morse