BALL
1.5.0
include
BALL
MOLMEC
MINIMIZATION
steepestDescent.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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// $Id: steepestDescent.h,v 1.24.20.4 2007/08/07 09:12:35 aleru Exp $
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//
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#ifndef BALL_MOLMEC_MINIMIZATION_STEEPESTDESCENT_H
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#define BALL_MOLMEC_MINIMIZATION_STEEPESTDESCENT_H
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#ifndef BALL_MOLMEC_MINIMIZATION_ENERGYMINIMIZER_H
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# include <
BALL/MOLMEC/MINIMIZATION/energyMinimizer.h
>
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#endif
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#ifndef BALL_MOLMEC_MINIMIZATION_LINESEARCH_H
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# include <
BALL/MOLMEC/MINIMIZATION/lineSearch.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
SteepestDescentMinimizer
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:
public
EnergyMinimizer
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{
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public
:
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BALL_CREATE
(
SteepestDescentMinimizer
)
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SteepestDescentMinimizer
();
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SteepestDescentMinimizer
(
ForceField
& force_field);
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SteepestDescentMinimizer
(
ForceField
& force_field,
SnapShotManager
*ssm);
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SteepestDescentMinimizer
(
ForceField
& force_field, const
Options
& options);
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SteepestDescentMinimizer
(
ForceField
& force_field,
SnapShotManager
* ssm, const
Options
& options);
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SteepestDescentMinimizer
(const
SteepestDescentMinimizer
& minimizer);
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virtual ~
SteepestDescentMinimizer
();
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const
SteepestDescentMinimizer
& operator = (const
SteepestDescentMinimizer
& minimizer);
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virtual
bool
specificSetup();
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virtual
bool
minimize(
Size
steps = 0,
bool
resume = false);
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virtual
double
findStep();
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virtual
void
updateDirection();
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protected:
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LineSearch
line_search_;
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};
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}
// namespace BALL
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#endif
// BALL_MOLMEC_MINIMIZATION_STEEPESTDESCENT_H
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
lineSearch.h
energyMinimizer.h
BALL
Definition:
constants.h:13
BALL::Options
Definition:
options.h:48
BALL::ForceField
Definition:
forceField.h:86
BALL::SnapShotManager
Definition:
snapShotManager.h:34
BALL::EnergyMinimizer
Definition:
energyMinimizer.h:30
BALL::LineSearch
Definition:
lineSearch.h:33
BALL::SteepestDescentMinimizer
Definition:
steepestDescent.h:25
BALL_SIZE_TYPE
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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