Enum InterpolationMethod 

pub enum InterpolationMethod {
    Linear,
    Quadratic,
    EnergyWeighted,
}

Interpolation methods available for LST calculations.

This enum defines the different interpolation strategies that can be used to generate intermediate geometries between molecular structures.

Variants

• Linear: Simple linear interpolation between two geometries
• Quadratic: Quadratic interpolation using three geometries
• EnergyWeighted: Energy-informed interpolation (future feature)

Examples

use omecp::lst::InterpolationMethod;

let method = InterpolationMethod::Linear;
assert_eq!(method, InterpolationMethod::Linear);

Variants

Linear

Linear Synchronous Transit (LST) interpolation.

Performs simple linear interpolation between two endpoint geometries. This is the most commonly used method and provides a straight-line path in Cartesian coordinate space after optimal alignment.

Quadratic

Quadratic Synchronous Transit (QST) interpolation.

Uses quadratic interpolation with three geometries: two endpoints and one intermediate structure. If only two geometries are provided, a midpoint geometry is automatically generated.

EnergyWeighted

Energy-weighted interpolation method.

Note: This is a placeholder for future implementation. Currently falls back to linear interpolation. Will incorporate energy information to create more physically meaningful interpolation paths.

Trait Implementations

impl Clone for InterpolationMethod

fn clone(&self) -> InterpolationMethod

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for InterpolationMethod

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

Formats the value using the given formatter.

impl PartialEq for InterpolationMethod

fn eq(&self, other: &InterpolationMethod) -> 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 Copy for InterpolationMethod

impl StructuralPartialEq for InterpolationMethod