OOPSE/libmdtools/Minimizer1D.hpp

#ifndef _MINIMIZER1D_H_
#define _MINIMIZER1D_H_

#include "MinimizerBase.hpp"

//abstract class of one dimension minimizer for line searching 
// optimize f(x+val*direction)
//some potential problem, such as which class is responsible for deleting NLModel,
//can be resolved by using smart pointer
class Minimizer1D : public MinimizerBase{

  public:
    Minimizer1D(NLModel* nlp) {model = nlp;}
    virtual ~Minimizer1D() {}

    virtual void init() {}
  virtual bool isSolvable() {return true;}

    virtual void minimize() = 0;
    virtual void minimize(vector<double>& direction, double left, double right) = 0;

    void setRange(double left, double right) {leftVar = left, rightVar= right;}
    void setDirection(vector<double>& direction) {this->direction = direction;}
    double getMinVar() {return minVar;}
    double getPrevMinVar() {return prevMinVar;}

    void setMaxIteration(int iter) {maxIteration = iter;}

    int getMaxIteration() {return maxIteration;}
    int getCurrentIteration() {return currentIter;}

    void setStepTol(double tol) {stepTol =tol;}
    double getStepTol() {return stepTol;}
  protected:

    NLModel* model;
    double leftVar; 
    double rightVar; 
    double minVar; 
    double prevMinVar;
     
    vector<double> direction;

    int maxIteration;
    int currentIter;
    double stepTol;
};

class GoldenSectionMinimizer : public Minimizer1D{

  public:

    GoldenSectionMinimizer(NLModel* nlp);
    void minimize();
    virtual void minimize(vector<double>& direction, double left, double right){
      setRange(left, right);
      setDirection(direction);
      minimize();
    }    
    virtual int checkConvergence();
    
  protected:

    double fMinVar;
    double fPrevMinVar; 
    
    double fAlpha;
    double fBeta;
    double alpha;
    double beta;
    
};

class BrentMinimizer : public Minimizer1D{
  public:
    
    BrentMinimizer(NLModel* nlp);

    void minimize();
    virtual void minimize(vector<double>& direction, double left, double right);
    virtual int checkConvergence();

  protected:

    void bracket(double& cx, double& fc, double& ax, double& fa, double& bx, double& fb);
    double fMinVar;
    double fPrevMinVar;
    double midVar;
    
};
/*
class BackTrackMinimizer : public Minimizer1D {
  public:
    BackTrackMinimizer(NLModel* nlp);

    void minimize();

};
*/
#endif
Revision:	1057
Committed:	Tue Feb 17 19:23:44 2004 UTC (21 years, 9 months ago) by tim
File size:	2464 byte(s)
Log Message:	adding function shakeF in order to remove the constraint force along bond direction
#	Content
1	#ifndef _MINIMIZER1D_H_
2	#define _MINIMIZER1D_H_
3
4	#include "MinimizerBase.hpp"
5
6	//abstract class of one dimension minimizer for line searching
7	// optimize f(x+val*direction)
8	//some potential problem, such as which class is responsible for deleting NLModel,
9	//can be resolved by using smart pointer
10	class Minimizer1D : public MinimizerBase{
11
12	public:
13	Minimizer1D(NLModel* nlp) {model = nlp;}
14	virtual ~Minimizer1D() {}
15
16	virtual void init() {}
17	virtual bool isSolvable() {return true;}
18
19	virtual void minimize() = 0;
20	virtual void minimize(vector<double>& direction, double left, double right) = 0;
21
22	void setRange(double left, double right) {leftVar = left, rightVar= right;}
23	void setDirection(vector<double>& direction) {this->direction = direction;}
24	double getMinVar() {return minVar;}
25	double getPrevMinVar() {return prevMinVar;}
26
27	void setMaxIteration(int iter) {maxIteration = iter;}
28
29	int getMaxIteration() {return maxIteration;}
30	int getCurrentIteration() {return currentIter;}
31
32	void setStepTol(double tol) {stepTol =tol;}
33	double getStepTol() {return stepTol;}
34	protected:
35
36	NLModel* model;
37	double leftVar;
38	double rightVar;
39	double minVar;
40	double prevMinVar;
41
42	vector<double> direction;
43
44	int maxIteration;
45	int currentIter;
46	double stepTol;
47	};
48
49	class GoldenSectionMinimizer : public Minimizer1D{
50
51	public:
52
53	GoldenSectionMinimizer(NLModel* nlp);
54	void minimize();
55	virtual void minimize(vector<double>& direction, double left, double right){
56	setRange(left, right);
57	setDirection(direction);
58	minimize();
59	}
60	virtual int checkConvergence();
61
62	protected:
63
64	double fMinVar;
65	double fPrevMinVar;
66
67	double fAlpha;
68	double fBeta;
69	double alpha;
70	double beta;
71
72	};
73
74	class BrentMinimizer : public Minimizer1D{
75	public:
76
77	BrentMinimizer(NLModel* nlp);
78
79	void minimize();
80	virtual void minimize(vector<double>& direction, double left, double right);
81	virtual int checkConvergence();
82
83	protected:
84
85	void bracket(double& cx, double& fc, double& ax, double& fa, double& bx, double& fb);
86	double fMinVar;
87	double fPrevMinVar;
88	double midVar;
89
90	};
91	/*
92	class BackTrackMinimizer : public Minimizer1D {
93	public:
94	BackTrackMinimizer(NLModel* nlp);
95
96	void minimize();
97
98	};
99	*/
100	#endif