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root/OpenMD/branches/development/src/math/RMSD.hpp
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Comparing trunk/src/math/RMSD.hpp (file contents):
Revision 1348 by gezelter, Fri Apr 3 17:44:57 2009 UTC vs.
Revision 1349 by cli2, Wed May 20 19:35:05 2009 UTC

# Line 71 | Line 71 | namespace oopse {
71       */
72      RealType calculate_rmsd(std::vector<Vector3d> mov,
73                              Vector3d mov_com,
74 <                            Vector3d mov_to_ref,
75 <                            RotMat3x3d U);
74 >                            Vector3d mov_to_ref);
75      
77 –
76      /*
77       * optimal_superposition()
78       *
79       *   Returns best-fit rotation matrix
80       */
81 <    RotMat3x3d optimal_superposition(std::vector<Vector3d> mov);
81 >    RotMat3x3d optimal_superposition(std::vector<Vector3d> mov,
82 >                            Vector3d mov_com,
83 >                            Vector3d mov_to_ref);
84  
85 <
85 >    
86    protected:
87      std::vector<Vector3d> ref_;
88      Vector3d ref_com;

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