Enum ImproperPotential 

pub enum ImproperPotential {
    Planar {
        i: usize,
        j: usize,
        k: usize,
        l: usize,
        k_force: f64,
        chi0: f64,
    },
    Umbrella {
        center: usize,
        p1: usize,
        p2: usize,
        p3: usize,
        k_force: f64,
        psi0: f64,
    },
}

Improper dihedral (out-of-plane) potential functions.

Variants

Planar

Planar improper for sp² centers.

Fields

i: usize

First peripheral atom.

j: usize

Central atom (sp² center).

k: usize

Second peripheral atom.

l: usize

Third peripheral atom.

k_force: f64

Force constant (kcal/mol/rad²).

chi0: f64

Equilibrium out-of-plane angle (degrees).

Umbrella

Umbrella improper for pyramidal centers.

Fields

center: usize

Central atom (pyramidal center).

p1: usize

First peripheral atom.

p2: usize

Second peripheral atom.

p3: usize

Third peripheral atom.

k_force: f64

Force constant (kcal/mol).

psi0: f64

Equilibrium umbrella angle (degrees).

Trait Implementations

impl Clone for ImproperPotential

fn clone(&self) -> ImproperPotential

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ImproperPotential

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

Formats the value using the given formatter.

impl PartialEq for ImproperPotential

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