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interpolate

omecp::lst

Function interpolate 

Source 
pub fn interpolate(
    geom1: &Geometry,
    geom2: &Geometry,
    num_points: usize,
    method: InterpolationMethod,
) -> Vec<Geometry>
Expand description

Performs LST interpolation between two geometries using the specified method.

This is the main entry point for LST interpolation. It dispatches to the appropriate interpolation function based on the selected method and returns a vector of intermediate geometries.

§Arguments

  • geom1 - The starting geometry (reactant structure)
  • geom2 - The ending geometry (product structure)
  • num_points - Number of intermediate points to generate (excluding endpoints)
  • method - The interpolation method to use

§Returns

Returns a Vec<Geometry> containing the interpolated geometries. The vector will have num_points + 2 elements (including both endpoints).

§Panics

Panics if the input geometries have different numbers of atoms or different element types.

§Examples

use omecp::lst::{interpolate, InterpolationMethod};
use omecp::geometry::Geometry;

let elements = vec!["H".to_string(), "H".to_string()];
let coords1 = vec![0.0, 0.0, 0.0, 1.0, 0.0, 0.0];
let coords2 = vec![0.0, 0.0, 0.0, 2.0, 0.0, 0.0];

let geom1 = Geometry::new(elements.clone(), coords1);
let geom2 = Geometry::new(elements, coords2);

// Generate 5 intermediate points using linear interpolation
let path = interpolate(&geom1, &geom2, 5, InterpolationMethod::Linear);
assert_eq!(path.len(), 7); // 5 intermediate + 2 endpoints

§Implementation Notes