OOPSE/libmdtools/MinimizerParameterSet.hpp

#ifndef _MININIZERPARAMETERSET_H_
#define _MININIZERPARAMETERSET_H_

const double DEFAULTTOLERANCE = 1.0e-4;

// base class of minimizer's parameter set
class MinimizerParameterSet{
  public:

    MinimizerParameterSet() {setDefaultParameter();}
    MinimizerParameterSet(MinimizerParameterSet& param) {*this = param;}
    
    void operator= (MinimizerParameterSet& param) {

      maxIteration = param.maxIteration;
      stepTol = param.stepTol;
      lsTol = param.lsTol;
      fTol = param.fTol;
      gTol = param.gTol;
    }
    
    virtual void setDefaultParameter(){
      maxIteration = 200;
      stepTol = DEFAULTTOLERANCE;
      fTol = DEFAULTTOLERANCE;
      gTol = DEFAULTTOLERANCE;

      writeFrq = maxIteration;
      resetFrq = maxIteration;
      
      lsMaxIteration = 50;
      lsTol = 1.0e-4;
    } 
      
    void setStepTol(double tol) { stepTol = tol;}
    double getStepTol() { return stepTol;}
    
    void setMaxIteration(int iter) { maxIteration = iter;}
    int getMaxIteration() {return maxIteration;}

    void setFTol(double tol) {fTol = tol;} 
    double getFTol() {return fTol;}

    void setGTol(double tol) {gTol = tol;}
    double getGTol() {return gTol;}

    void setLineSearchTol(double tol) {lsTol = tol;}
    double getLineSearchTol() {return lsTol;}

    void setLineSearchMaxIteration(int iter) {lsMaxIteration = iter;}
    int getLineSearchMaxIteration() {return lsMaxIteration;}

    void setWriteFrq(int frq) {writeFrq = frq;}
    int getWriteFrq() {return writeFrq;}

    void setResetFrq(int frq) { resetFrq = frq;}
    int getResetFrq() {return resetFrq;}

/*
    void setAbsTol(vector<double>& tol) { absTol = tol;}
    vector<double> getAbsTol() { return absTol;}
    
    void setRelTol(vector<double> tol) { relTol = tol;}
    vector<double> getRelTol() { return relTol;}

    void setTotTol(vector<double>& tol) { totTol = tol;}
    vector<double> getTotTol() { return totTol;}
*/

  protected:    

    int maxIteration;
    double stepTol;
    double fTol;
    double gTol;

    int lsMaxIteration;
    double lsTol;

    int writeFrq;
    int resetFrq;
/*
    // Absolute tolerance
    vector<double> absTol;

    // Relative tolerance
    vector<double> relTol;

    // Total specified tolerance at convergence 
    vector<double> totTol;

    // Tolerance achieved at convergence.
    vector<double> achTol;
*/
};


#endif
Revision:	1031
Committed:	Fri Feb 6 18:58:06 2004 UTC (20 years, 5 months ago) by tim
File size:	2487 byte(s)
Log Message:	Add some lines into global.cpp to make it work with energy minimization
#	User	Rev	Content
1	tim	997	#ifndef _MININIZERPARAMETERSET_H_
2			#define _MININIZERPARAMETERSET_H_
3
4	tim	1002	const double DEFAULTTOLERANCE = 1.0e-4;
5
6	tim	997	// base class of minimizer's parameter set
7			class MinimizerParameterSet{
8			public:
9
10	tim	1023	MinimizerParameterSet() {setDefaultParameter();}
11	tim	1002	MinimizerParameterSet(MinimizerParameterSet& param) {*this = param;}
12
13			void operator= (MinimizerParameterSet& param) {
14	tim	1000
15	tim	1002	maxIteration = param.maxIteration;
16			stepTol = param.stepTol;
17			lsTol = param.lsTol;
18			fTol = param.fTol;
19			gTol = param.gTol;
20			}
21	tim	997
22	tim	1002	virtual void setDefaultParameter(){
23			maxIteration = 200;
24			stepTol = DEFAULTTOLERANCE;
25			fTol = DEFAULTTOLERANCE;
26			gTol = DEFAULTTOLERANCE;
27	tim	997
28	tim	1015	writeFrq = maxIteration;
29			resetFrq = maxIteration;
30
31	tim	1010	lsMaxIteration = 50;
32	tim	1002	lsTol = 1.0e-4;
33			}
34	tim	1015
35	tim	1002	void setStepTol(double tol) { stepTol = tol;}
36			double getStepTol() { return stepTol;}
37
38			void setMaxIteration(int iter) { maxIteration = iter;}
39			int getMaxIteration() {return maxIteration;}
40	tim	997
41	tim	1002	void setFTol(double tol) {fTol = tol;}
42			double getFTol() {return fTol;}
43	tim	997
44	tim	1031	void setGTol(double tol) {gTol = tol;}
45			double getGTol() {return gTol;}
46	tim	997
47	tim	1002	void setLineSearchTol(double tol) {lsTol = tol;}
48	tim	1010	double getLineSearchTol() {return lsTol;}
49	tim	1002
50	tim	1010	void setLineSearchMaxIteration(int iter) {lsMaxIteration = iter;}
51			int getLineSearchMaxIteration() {return lsMaxIteration;}
52	tim	1002
53	tim	1015	void setWriteFrq(int frq) {writeFrq = frq;}
54			int getWriteFrq() {return writeFrq;}
55
56			void setResetFrq(int frq) { resetFrq = frq;}
57			int getResetFrq() {return resetFrq;}
58
59	tim	1002	/*
60	tim	997	void setAbsTol(vector<double>& tol) { absTol = tol;}
61			vector<double> getAbsTol() { return absTol;}
62
63			void setRelTol(vector<double> tol) { relTol = tol;}
64			vector<double> getRelTol() { return relTol;}
65
66			void setTotTol(vector<double>& tol) { totTol = tol;}
67			vector<double> getTotTol() { return totTol;}
68	tim	1002	*/
69	tim	997
70			protected:
71
72	tim	1000	int maxIteration;
73	tim	1002	double stepTol;
74			double fTol;
75			double gTol;
76	tim	1000
77	tim	1002	int lsMaxIteration;
78			double lsTol;
79	tim	997
80	tim	1015	int writeFrq;
81			int resetFrq;
82	tim	1002	/*
83	tim	997	// Absolute tolerance
84			vector<double> absTol;
85
86			// Relative tolerance
87			vector<double> relTol;
88
89			// Total specified tolerance at convergence
90			vector<double> totTol;
91
92			// Tolerance achieved at convergence.
93			vector<double> achTol;
94	tim	1002	*/
95	tim	997	};
96
97
98			#endif