BALL 1.5.0
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RMSDMinimizer.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_STRUCTURE_RMSDMINIMIZER_H
6#define BALL_STRUCTURE_RMSDMINIMIZER_H
7
8#ifndef BALL_STRUCTURE_ATOMBIJECTION_H
10#endif
11
12#ifndef BALL_MATHS_MATRIX44_H
13# include <BALL/MATHS/matrix44.h>
14#endif
15
16namespace BALL
17{
18
30 {
31 public:
38
41 {
42 public:
43 TooFewCoordinates(const char*, int, Size);
44 };
45
46 typedef std::vector<Vector3> PointVector;
47 typedef std::pair<Matrix4x4, double> Result;
48
54
60
66 };
67
68} // namespace BALL
69
70#endif // BALL_STRUCTURE_RMSDMINIMIZER_H
std::pair< Matrix4x4, double > Result
static Result computeTransformation(const AtomBijection &ab)
static double minimizeRMSD(AtomContainer &a, AtomContainer &b)
static Result computeTransformation(const PointVector &X, const PointVector &Y)
std::vector< Vector3 > PointVector
IncompatibleCoordinateSets(const char *, int, Size, Size)
TooFewCoordinates(const char *, int, Size)
#define BALL_EXPORT