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include
BALL
STRUCTURE
RMSDMinimizer.h
Go to the documentation of this file.
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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#ifndef BALL_STRUCTURE_RMSDMINIMIZER_H
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#define BALL_STRUCTURE_RMSDMINIMIZER_H
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#ifndef BALL_STRUCTURE_ATOMBIJECTION_H
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# include <
BALL/STRUCTURE/atomBijection.h
>
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#endif
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#ifndef BALL_MATHS_MATRIX44_H
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# include <
BALL/MATHS/matrix44.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
RMSDMinimizer
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{
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public
:
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class
BALL_EXPORT
IncompatibleCoordinateSets
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:
public
Exception::GeneralException
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{
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public
:
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IncompatibleCoordinateSets
(
const
char
*,
int
,
Size
,
Size
);
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};
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class
BALL_EXPORT
TooFewCoordinates
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:
public
Exception::GeneralException
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{
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public
:
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TooFewCoordinates
(
const
char
*,
int
,
Size
);
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};
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typedef
std::vector<Vector3>
PointVector
;
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typedef
std::pair<Matrix4x4, double>
Result
;
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static
Result computeTransformation(
const
AtomBijection
& ab)
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throw
(
RMSDMinimizer::IncompatibleCoordinateSets
,
RMSDMinimizer::TooFewCoordinates
);
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static
Result computeTransformation(
const
PointVector& X,
const
PointVector& Y)
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throw
(
RMSDMinimizer::IncompatibleCoordinateSets
,
RMSDMinimizer::TooFewCoordinates
);
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static
double
minimizeRMSD(
AtomContainer
& a,
AtomContainer
& b)
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throw
(
RMSDMinimizer::IncompatibleCoordinateSets
,
RMSDMinimizer::TooFewCoordinates
);
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};
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}
// namespace BALL
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#endif // BALL_STRUCTURE_RMSDMINIMIZER_H
BALL::RMSDMinimizer::TooFewCoordinates
Definition:
RMSDMinimizer.h:44
BALL::AtomBijection
Definition:
atomBijection.h:45
BALL::RMSDMinimizer
Definition:
RMSDMinimizer.h:34
BALL::RMSDMinimizer::Result
std::pair< Matrix4x4, double > Result
Definition:
RMSDMinimizer.h:52
BALL::RMSDMinimizer::IncompatibleCoordinateSets
Definition:
RMSDMinimizer.h:37
BALL::AtomContainer
Definition:
atomContainer.h:29
atomBijection.h
BALL::RMSDMinimizer::PointVector
std::vector< Vector3 > PointVector
Definition:
RMSDMinimizer.h:51
matrix44.h
BALL_SIZE_TYPE
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL::Exception::GeneralException
Definition:
COMMON/exception.h:59
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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