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root/OpenMD/branches/development/src/math/RMSD.hpp

Comparing:
trunk/src/math/RMSD.hpp (file contents), Revision 1335 by gezelter, Fri Apr 3 17:44:57 2009 UTC vs.
branches/development/src/math/RMSD.hpp (file contents), Revision 1767 by gezelter, Fri Jul 6 22:01:58 2012 UTC

#	Line 38 | Line 38
38		#include "config.h"
39		#include "math/SquareMatrix3.hpp"
40
41	<	namespace oopse {
41	>	namespace OpenMD {
42
43		class RMSD{
44		public:
#	Line 52 | Line 52 | namespace oopse {
52		ref_ = ref;
53		ref_com = V3Zero;
54
55	<	for (int n=0; n<ref_.size(); n++) {
55	>	for (unsigned int n = 0; n < ref_.size(); n++) {
56		ref_com += ref_[n];
57		}
58		ref_com /= (RealType)ref.size();
#	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;

Comparing:
trunk/src/math/RMSD.hpp (property svn:keywords), Revision 1335 by gezelter, Fri Apr 3 17:44:57 2009 UTC vs.
branches/development/src/math/RMSD.hpp (property svn:keywords), Revision 1767 by gezelter, Fri Jul 6 22:01:58 2012 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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