--- trunk/src/math/RMSD.hpp 2009/04/03 17:44:57 1335 +++ branches/development/src/math/RMSD.hpp 2010/07/09 23:08:25 1465 @@ -38,7 +38,7 @@ #include "config.h" #include "math/SquareMatrix3.hpp" -namespace oopse { +namespace OpenMD { class RMSD{ public: @@ -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;