fn validate_constraints_against_geometry(
constraints: &[Constraint],
geometry: &Geometry,
) -> Result<(), ParseError>Expand description
Validates parsed constraints against the molecular geometry.
This function performs comprehensive validation of constraints including:
- Atom index bounds checking
- Duplicate constraint detection
- Geometric feasibility checks
- Target value reasonableness
§Arguments
constraints- List of parsed constraints to validategeometry- Molecular geometry to validate against
§Returns
Ok(()) if all constraints are valid, Err(ParseError) with detailed error information otherwise.