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root/OpenMD/trunk/src/math/RMSD.cpp

Comparing trunk/src/math/RMSD.cpp (file contents):
Revision 1349 by cli2, Wed May 20 19:35:05 2009 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

#	Line 1 | Line 1
1		#include "math/RMSD.hpp"
2		#include "math/SVD.hpp"
3
4	<	using namespace oopse;
4	>	using namespace OpenMD;
5		using namespace JAMA;
6
7		RealType RMSD::calculate_rmsd(std::vector<Vector3d> mov,
#	Line 72 | Line 72 | RealType RMSD::calculate_rmsd(std::vector<Vector3d> mo
72		stmp.getSubVector(0,s);
73		wtmp.getSubMatrix(0,0,w);
74
75	<	int is_reflection = (v.determinant() * w.determinant()) < 0.0;
75	>	int is_reflection = (v.determinant() * w.determinant()) < RealType(0.0);
76		if (is_reflection)
77		s(2) = -s(2);
78
79		RealType rmsd_sq = (E0 - 2.0 * s.sum() )/ (RealType)n_vec;
80	<	rmsd_sq = max(rmsd_sq,0.0);
80	>	rmsd_sq = max(rmsd_sq, RealType(0.0));
81		RealType rmsd = sqrt(rmsd_sq);
82		return rmsd;
83		}

Comparing trunk/src/math/RMSD.cpp (property svn:keywords):
Revision 1349 by cli2, Wed May 20 19:35:05 2009 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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

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