Struct SplineConfig 

pub struct SplineConfig {
    pub n_points: usize,
    pub rsq_min: Option<f64>,
    pub rsq_max: Option<f64>,
    pub shift_energy: bool,
    pub shift_force: bool,
    pub grid_type: GridType,
    pub grid_trim: GridTrim,
}

Configuration for spline table construction

Fields

n_points: usize

Number of grid points (default: 2000)

rsq_min: Option<f64>

Minimum r² value (default: 0.01 or auto-detected)

rsq_max: Option<f64>

Maximum r² value / cutoff² (default: from Cutoff trait)

shift_energy: bool

Shift energy to zero at cutoff (default: true)

shift_force: bool

Apply shift-force correction (default: false) When true, both U(rc) = 0 and F(rc) = 0

grid_type: GridType

Grid spacing strategy (default: PowerLaw(2.0))

grid_trim: GridTrim

Policy for auto-trimming grid boundaries (default: no trimming)

Implementations

impl SplineConfig

pub fn high_accuracy() -> Self

High accuracy configuration (4000 points)

pub fn fast() -> Self

Fast configuration (1000 points, linear-ish accuracy)

pub const fn with_rsq_min(self, rsq_min: f64) -> Self

Set minimum r² explicitly

pub const fn with_rsq_max(self, rsq_max: f64) -> Self

Set maximum r² explicitly (overrides cutoff)

pub const fn with_grid_type(self, grid_type: GridType) -> Self

Set grid type (UniformR recommended for steep potentials)

pub const fn with_grid_trim(self, trim: GridTrim) -> Self

Set grid trim policy for auto-adjusting grid boundaries

Trait Implementations

impl Clone for SplineConfig

fn clone(&self) -> SplineConfig

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for SplineConfig

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

Formats the value using the given formatter.

impl Default for SplineConfig

fn default() -> Self

Returns the “default value” for a type.