Struct PeriodicDihedral 

pub struct PeriodicDihedral { /* private fields */ }

Periodic dihedral potential.

Implementations

impl PeriodicDihedral

pub const fn new( phase_angle: f64, spring_constant: f64, periodicity: f64, ) -> Self

Create a new periodic dihedral potential with phase angle, spring constant, and periodicity.

pub const fn phase_angle(&self) -> f64

Phase angle in degrees.

pub const fn spring_constant(&self) -> f64

Spring constant.

pub const fn periodicity(&self) -> f64

Periodicity (number of minima per full rotation).

Trait Implementations

impl Clone for PeriodicDihedral

fn clone(&self) -> PeriodicDihedral

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PeriodicDihedral

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

Formats the value using the given formatter.

impl FourbodyAngleEnergy for PeriodicDihedral

fn fourbody_angle_energy(&self, angle: f64) -> f64

Energy: k * (1 + cos(n*θ - φ)), where θ and φ are in degrees.

fn fourbody_angle_force(&self, angle: f64) -> f64

Force: -dU/dφ (in degrees). Returns knsin(n*θ - φ₀) * π/180.

impl PartialEq for PeriodicDihedral

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

Equality operator ==.

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

Inequality operator !=.

impl StructuralPartialEq for PeriodicDihedral