OOPSE/libmdtools/MinimizerParameterSet.hpp

#ifndef _MININIZERPARAMETERSET_H_
#define _MININIZERPARAMETERSET_H_

const double DEFAULTTOLERANCE = 1.0e-8;

// 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 = DEFAULTTOLERANCE;
    } 
      
    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:	1057
Committed:	Tue Feb 17 19:23:44 2004 UTC (20 years, 4 months ago) by tim
File size:	2497 byte(s)
Log Message:	adding function shakeF in order to remove the constraint force along bond direction
#	Content
1	#ifndef _MININIZERPARAMETERSET_H_
2	#define _MININIZERPARAMETERSET_H_
3
4	const double DEFAULTTOLERANCE = 1.0e-8;
5
6	// base class of minimizer's parameter set
7	class MinimizerParameterSet{
8	public:
9
10	MinimizerParameterSet() {setDefaultParameter();}
11	MinimizerParameterSet(MinimizerParameterSet& param) {*this = param;}
12
13	void operator= (MinimizerParameterSet& param) {
14
15	maxIteration = param.maxIteration;
16	stepTol = param.stepTol;
17	lsTol = param.lsTol;
18	fTol = param.fTol;
19	gTol = param.gTol;
20	}
21
22	virtual void setDefaultParameter(){
23	maxIteration = 200;
24	stepTol = DEFAULTTOLERANCE;
25	fTol = DEFAULTTOLERANCE;
26	gTol = DEFAULTTOLERANCE;
27
28	writeFrq = maxIteration;
29	resetFrq = maxIteration;
30
31	lsMaxIteration = 50;
32	lsTol = DEFAULTTOLERANCE;
33	}
34
35	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
41	void setFTol(double tol) {fTol = tol;}
42	double getFTol() {return fTol;}
43
44	void setGTol(double tol) {gTol = tol;}
45	double getGTol() {return gTol;}
46
47	void setLineSearchTol(double tol) {lsTol = tol;}
48	double getLineSearchTol() {return lsTol;}
49
50	void setLineSearchMaxIteration(int iter) {lsMaxIteration = iter;}
51	int getLineSearchMaxIteration() {return lsMaxIteration;}
52
53	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	/*
60	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	*/
69
70	protected:
71
72	int maxIteration;
73	double stepTol;
74	double fTol;
75	double gTol;
76
77	int lsMaxIteration;
78	double lsTol;
79
80	int writeFrq;
81	int resetFrq;
82	/*
83	// 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	*/
95	};
96
97
98	#endif