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

Comparing:
trunk/src/math/RMSD.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/math/RMSD.cpp (file contents), Revision 1825 by gezelter, Wed Jan 9 19:27:52 2013 UTC

#	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		}
#	Line 109 | Line 109 | RotMat3x3d RMSD::optimal_superposition(std::vector<Vec
109
110		/* initialize */
111		Mat3x3d R(0.0);
112	–	RealType E0 = 0.0;
112
113		for (n=0; n < n_vec; n++) {
114

Comparing:
trunk/src/math/RMSD.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/math/RMSD.cpp (property svn:keywords), Revision 1825 by gezelter, Wed Jan 9 19:27:52 2013 UTC

#	Line 0 | Line 1
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