--- trunk/src/math/RMSD.hpp 2009/04/03 17:44:57 1335 +++ trunk/src/math/RMSD.hpp 2009/05/20 19:35:05 1349 @@ -71,18 +71,18 @@ namespace oopse { */ RealType calculate_rmsd(std::vector mov, Vector3d mov_com, - Vector3d mov_to_ref, - RotMat3x3d U); + Vector3d mov_to_ref); - /* * optimal_superposition() * * Returns best-fit rotation matrix */ - RotMat3x3d optimal_superposition(std::vector mov); + RotMat3x3d optimal_superposition(std::vector mov, + Vector3d mov_com, + Vector3d mov_to_ref); - + protected: std::vector ref_; Vector3d ref_com;