Struct SplinedAngle 

pub struct SplinedAngle { /* private fields */ }

A splined version of any threebody angle potential.

Provides O(1) evaluation via cubic Hermite interpolation over [0, π]. Implements ThreebodyAngleEnergy as a drop-in replacement.

Implementations

impl SplinedAngle

pub fn new(potential: &dyn ThreebodyAngleEnergy, n_points: usize) -> Self

Create a splined angle potential from an analytical potential.

Arguments

• potential - The analytical angle potential to tabulate
• n_points - Number of grid points (must be >= 4)

Panics

Panics if n_points < 4.

pub fn coefficients(&self) -> &[SplineCoeffs]

Returns a reference to the spline coefficients.

pub const fn angle_min(&self) -> f64

Returns the minimum angle of the grid.

pub const fn angle_max(&self) -> f64

Returns the maximum angle of the grid.

pub const fn inv_delta(&self) -> f64

Returns the inverse grid spacing.

pub fn energy_and_force(&self, angle: f64) -> (f64, f64)

Evaluate both energy and force in a single lookup.

Trait Implementations

impl Clone for SplinedAngle

fn clone(&self) -> SplinedAngle

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for SplinedAngle

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

Formats the value using the given formatter.

impl ThreebodyAngleEnergy for SplinedAngle

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

Interaction energy between three particles.

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

Torque: -dU/dθ. Default uses central difference.