Function validate_geometries 

pub fn validate_geometries(geometries: &[Geometry]) -> Result<(), String>

Validates that interpolated geometries are chemically and numerically reasonable.

This function performs comprehensive validation of a set of geometries, checking for common issues that can arise during interpolation such as inconsistent atom counts, non-finite coordinates, and unreasonably large coordinate values.

Arguments

• geometries - A slice of geometries to validate

Returns

Returns Ok(()) if all geometries pass validation, or Err(String) with a descriptive error message if any issues are found.

Validation Checks

1. Non-empty: Ensures at least one geometry is provided
2. Consistent atom count: All geometries have the same number of atoms
3. Consistent elements: All geometries have the same element types
4. Finite coordinates: No NaN or infinite coordinate values
5. Reasonable coordinates: No coordinates with absolute value > 1000 Angstrom

Examples

use omecp::lst::{interpolate_linear, validate_geometries};
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);

let path = interpolate_linear(&geom1, &geom2, 3);
assert!(validate_geometries(&path).is_ok());

Error Conditions

The function returns an error in the following cases:

• Empty geometry vector
• Inconsistent number of atoms between geometries
• Different element types between geometries
• Non-finite coordinates (NaN or infinite values)
• Coordinates with absolute values exceeding 1000 Angstrom

Notes

• The 1000 Angstrom limit is a safety check for obviously incorrect structures
• This validation should be called after any interpolation operation
• Failed validation often indicates issues with input geometries or numerical problems during interpolation