BALL 1.5.0
Loading...
Searching...
No Matches
steepestDescent.h
Go to the documentation of this file.
1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: steepestDescent.h,v 1.24.20.4 2007/08/07 09:12:35 aleru Exp $
5//
6
7#ifndef BALL_MOLMEC_MINIMIZATION_STEEPESTDESCENT_H
8#define BALL_MOLMEC_MINIMIZATION_STEEPESTDESCENT_H
9
10#ifndef BALL_MOLMEC_MINIMIZATION_ENERGYMINIMIZER_H
12#endif
13
14#ifndef BALL_MOLMEC_MINIMIZATION_LINESEARCH_H
16#endif
17
18namespace BALL
19{
24 : public EnergyMinimizer
25 {
26
27 public:
28
32
34
35
38
42
46
49 SteepestDescentMinimizer(ForceField& force_field, const Options& options);
50
53 SteepestDescentMinimizer(ForceField& force_field, SnapShotManager* ssm, const Options& options);
54
58
62
64
67
70 const SteepestDescentMinimizer& operator = (const SteepestDescentMinimizer& minimizer);
71
73
76
79 virtual bool specificSetup();
80
82
85
94 virtual bool minimize(Size steps = 0, bool resume = false);
95
102 virtual double findStep();
103
109 virtual void updateDirection();
110
111 protected:
112
114
117
121 LineSearch line_search_;
123
124 };
125} // namespace BALL
126
127#endif // BALL_MOLMEC_MINIMIZATION_STEEPESTDESCENT_H
#define BALL_CREATE(name)
Definition create.h:62
#define BALL_EXPORT