OOPSE/libmdtools/ConjugateMinimizer.hpp

#ifndef _CONJUGATEMINIMIZER_H_
#define _CONJUGATEMINIMIZER_H_

#include "Minimizer.hpp"

//abstract class of conjugate gradient minimizer
class ConjugateMinimizerBase : public MinimizerUsingLineSearch{

  public:

    ConjugateMinimizerBase(NLModel1* nlmodel, MinimizerParameterSet* param);
    ~ConjugateMinimizerBase() {}
    
    bool isSolvable();
    virtual void minimize();
    virtual int checkConvergence();    
    virtual void reset();
    virtual void printMinizerInfo();
    
  protected:

    virtual double calcGamma(vector<double>& newGrad, vector<double>& oldGrad) = 0;
    NLModel1 * model;
    
    vector<double> prevGrad;    
    vector<double> gradient;
    vector<double> prevDirection;
    vector<double> direction;   
};

//Fletcher-Reeves Conjugate Gradient Method
class FRCGMinimizer : public ConjugateMinimizerBase{

  public:
    FRCGMinimizer(NLModel1* nlmodel, MinimizerParameterSet* param) :ConjugateMinimizerBase(nlmodel, param){}

  protected:    

    double calcGamma(vector<double>& newGrad, vector<double>& oldGrad);

};

//Polak-Reeves Conjugate Gradient Method
class PRCGMinimizer : public ConjugateMinimizerBase{

  public:
    PRCGMinimizer(NLModel1* nlmodel, MinimizerParameterSet* param) :ConjugateMinimizerBase(nlmodel, param){}

  protected:

    double calcGamma(vector<double>& newGrad, vector<double>& oldGrad);
};

#endif
Revision:	1031
Committed:	Fri Feb 6 18:58:06 2004 UTC (20 years, 5 months ago) by tim
File size:	1426 byte(s)
Log Message:	Add some lines into global.cpp to make it work with energy minimization
#	User	Rev	Content
1	tim	969	#ifndef _CONJUGATEMINIMIZER_H_
2			#define _CONJUGATEMINIMIZER_H_
3
4	tim	1015	#include "Minimizer.hpp"
5	tim	969
6	tim	1000	//abstract class of conjugate gradient minimizer
7	tim	1010	class ConjugateMinimizerBase : public MinimizerUsingLineSearch{
8	tim	1000
9	tim	969	public:
10	tim	1000
11	tim	1023	ConjugateMinimizerBase(NLModel1* nlmodel, MinimizerParameterSet* param);
12			~ConjugateMinimizerBase() {}
13	tim	1000
14	tim	1023	bool isSolvable();
15			virtual void minimize();
16	tim	1010	virtual int checkConvergence();
17	tim	987	virtual void reset();
18	tim	1000	virtual void printMinizerInfo();
19	tim	969
20			protected:
21	tim	1000
22	tim	1015	virtual double calcGamma(vector<double>& newGrad, vector<double>& oldGrad) = 0;
23	tim	1023	NLModel1 * model;
24	tim	1000
25			vector<double> prevGrad;
26			vector<double> gradient;
27			vector<double> prevDirection;
28			vector<double> direction;
29	tim	969	};
30
31	tim	1000	//Fletcher-Reeves Conjugate Gradient Method
32			class FRCGMinimizer : public ConjugateMinimizerBase{
33	tim	969
34	tim	1023	public:
35			FRCGMinimizer(NLModel1* nlmodel, MinimizerParameterSet* param) :ConjugateMinimizerBase(nlmodel, param){}
36
37	tim	1000	protected:
38
39			double calcGamma(vector<double>& newGrad, vector<double>& oldGrad);
40
41	tim	969	};
42
43	tim	1000	//Polak-Reeves Conjugate Gradient Method
44			class PRCGMinimizer : public ConjugateMinimizerBase{
45
46	tim	1023	public:
47			PRCGMinimizer(NLModel1* nlmodel, MinimizerParameterSet* param) :ConjugateMinimizerBase(nlmodel, param){}
48
49	tim	1000	protected:
50
51			double calcGamma(vector<double>& newGrad, vector<double>& oldGrad);
52	tim	969	};
53
54			#endif