Enum AnglePotential 

pub enum AnglePotential {
    CosineHarmonic {
        i: usize,
        j: usize,
        k: usize,
        k_force: f64,
        theta0: f64,
    },
    ThetaHarmonic {
        i: usize,
        j: usize,
        k: usize,
        k_force: f64,
        theta0: f64,
    },
}

Angle bending potential functions.

Variants

CosineHarmonic

Cosine-harmonic angle potential (DREIDING default).

Fields

i: usize

First atom index.

j: usize

Central atom index.

k: usize

Third atom index.

k_force: f64

Force constant (kcal/mol/rad²).

theta0: f64

Equilibrium angle (degrees).

ThetaHarmonic

Simple theta-harmonic angle potential.

Fields

i: usize

First atom index.

j: usize

Central atom index.

k: usize

Third atom index.

k_force: f64

Force constant (kcal/mol/rad²).

theta0: f64

Equilibrium angle (degrees).

Trait Implementations

impl Clone for AnglePotential

fn clone(&self) -> AnglePotential

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AnglePotential

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

Formats the value using the given formatter.

impl PartialEq for AnglePotential

fn eq(&self, other: &AnglePotential) -> 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 AnglePotential