BALL  1.5.0
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 
16 namespace BALL
17 {
18 
30  {
31  public:
34  {
35  public:
36  IncompatibleCoordinateSets(const char*, int, Size, Size);
37  };
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 
65  static double minimizeRMSD(AtomContainer& a, AtomContainer& b);
66  };
67 
68 } // namespace BALL
69 
70 #endif // BALL_STRUCTURE_RMSDMINIMIZER_H
BALL::RMSDMinimizer
Definition: RMSDMinimizer.h:30
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::RMSDMinimizer::computeTransformation
static Result computeTransformation(const AtomBijection &ab)
BALL::AtomContainer
Definition: atomContainer.h:32
atomBijection.h
BALL::RMSDMinimizer::IncompatibleCoordinateSets::IncompatibleCoordinateSets
IncompatibleCoordinateSets(const char *, int, Size, Size)
BALL::RMSDMinimizer::minimizeRMSD
static double minimizeRMSD(AtomContainer &a, AtomContainer &b)
BALL::RMSDMinimizer::Result
std::pair< Matrix4x4, double > Result
Definition: RMSDMinimizer.h:47
BALL::RMSDMinimizer::PointVector
std::vector< Vector3 > PointVector
Definition: RMSDMinimizer.h:46
BALL
Definition: constants.h:13
BALL::RMSDMinimizer::IncompatibleCoordinateSets
Definition: RMSDMinimizer.h:34
BALL_SIZE_TYPE
BALL::RMSDMinimizer::computeTransformation
static Result computeTransformation(const PointVector &X, const PointVector &Y)
BALL::AtomBijection
Definition: atomBijection.h:47
matrix44.h
BALL::Exception::GeneralException
Definition: COMMON/exception.h:61
BALL::RMSDMinimizer::TooFewCoordinates
Definition: RMSDMinimizer.h:41
BALL::RMSDMinimizer::TooFewCoordinates::TooFewCoordinates
TooFewCoordinates(const char *, int, Size)