Enum BondPotential 

pub enum BondPotential {
    Harmonic {
        i: usize,
        j: usize,
        k_force: f64,
        r0: f64,
    },
    Morse {
        i: usize,
        j: usize,
        r0: f64,
        d0: f64,
        alpha: f64,
    },
}

Bond stretching potential functions.

Variants

Harmonic

Harmonic bond stretching potential.

Fields

i: usize

First atom index.

j: usize

Second atom index.

k_force: f64

Force constant (kcal/mol/Ų).

r0: f64

Equilibrium bond length (Å).

Morse

Morse anharmonic bond potential.

Fields

i: usize

First atom index.

j: usize

Second atom index.

r0: f64

Equilibrium bond length (Å).

d0: f64

Bond dissociation energy (kcal/mol).

alpha: f64

Morse alpha parameter (Å⁻¹).

Trait Implementations

impl Clone for BondPotential

fn clone(&self) -> BondPotential

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BondPotential

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

Formats the value using the given formatter.

impl PartialEq for BondPotential

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

Tests for self and other values to be equal, and is used by ==.

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

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl StructuralPartialEq for BondPotential