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RMSDMinimizer.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_STRUCTURE_RMSDMINIMIZER_H
#define BALL_STRUCTURE_RMSDMINIMIZER_H
#ifndef BALL_STRUCTURE_ATOMBIJECTION_H
# include <BALL/STRUCTURE/atomBijection.h>
#endif
#ifndef BALL_MATHS_MATRIX44_H
# include <BALL/MATHS/matrix44.h>
#endif
namespace BALL
{
class BALL_EXPORT RMSDMinimizer
{
public:
class BALL_EXPORT IncompatibleCoordinateSets
: public Exception::GeneralException
{
public:
IncompatibleCoordinateSets(const char*, int, Size, Size);
};
class BALL_EXPORT TooFewCoordinates
: public Exception::GeneralException
{
public:
TooFewCoordinates(const char*, int, Size);
};
typedef std::vector<Vector3> PointVector;
typedef std::pair<Matrix4x4, double> Result;
static Result computeTransformation(const AtomBijection& ab);
static Result computeTransformation(const PointVector& X, const PointVector& Y);
static double minimizeRMSD(AtomContainer& a, AtomContainer& b);
};
} // namespace BALL
#endif // BALL_STRUCTURE_RMSDMINIMIZER_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atomBijection.h
BALL::AtomBijection
Definition atomBijection.h:47
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Exception::GeneralException
Definition COMMON/exception.h:61
BALL::RMSDMinimizer::IncompatibleCoordinateSets::IncompatibleCoordinateSets
IncompatibleCoordinateSets(const char *, int, Size, Size)
BALL::RMSDMinimizer::TooFewCoordinates::TooFewCoordinates
TooFewCoordinates(const char *, int, Size)
BALL::RMSDMinimizer
Definition RMSDMinimizer.h:30
BALL::RMSDMinimizer::Result
std::pair< Matrix4x4, double > Result
Definition RMSDMinimizer.h:47
BALL::RMSDMinimizer::computeTransformation
static Result computeTransformation(const AtomBijection &ab)
BALL::RMSDMinimizer::minimizeRMSD
static double minimizeRMSD(AtomContainer &a, AtomContainer &b)
BALL::RMSDMinimizer::computeTransformation
static Result computeTransformation(const PointVector &X, const PointVector &Y)
BALL::RMSDMinimizer::PointVector
std::vector< Vector3 > PointVector
Definition RMSDMinimizer.h:46
matrix44.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114