align_to_reference

molex::ops::transform

Function align_to_reference 

Source 
pub fn align_to_reference(
    entities: &mut [MoleculeEntity],
    reference_ca: &[Vec3],
) -> Result<(), CoordsError>
Expand description

Align entities to match reference CA positions using Kabsch algorithm.

ยงErrors

Returns CoordsError::InvalidFormat if CA count differs between reference and entities, or if the Kabsch alignment fails.