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root/group/trunk/OOPSE/libmdtools/MinimizerParameterSet.hpp
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Comparing trunk/OOPSE/libmdtools/MinimizerParameterSet.hpp (file contents):
Revision 1010 by tim, Tue Feb 3 20:43:08 2004 UTC vs.
Revision 1064 by tim, Tue Feb 24 15:44:45 2004 UTC

# Line 1 | Line 1
1   #ifndef _MININIZERPARAMETERSET_H_
2   #define _MININIZERPARAMETERSET_H_
3  
4 < const double DEFAULTTOLERANCE = 1.0e-4;
4 > const double DEFAULTTOLERANCE = 1.0e-8;
5  
6   // base class of minimizer's parameter set
7   class MinimizerParameterSet{
8    public:
9  
10 <    MinimizerParameterSet();
10 >    MinimizerParameterSet() {setDefaultParameter();}
11      MinimizerParameterSet(MinimizerParameterSet& param) {*this = param;}
12      
13      void operator= (MinimizerParameterSet& param) {
14  
15        maxIteration = param.maxIteration;
16 +      stepSize = param.stepSize;
17        stepTol = param.stepTol;
17      lsTol = param.lsTol;
18        fTol = param.fTol;
19        gTol = param.gTol;
20 <    }
20 >
21 >      writeFrq = param.writeFrq;
22 >
23 >      lsMaxIteration = param.lsMaxIteration;
24 >      lsTol = param.lsTol;
25 >
26 > }
27      
28      virtual void setDefaultParameter(){
29        maxIteration = 200;
30 +      stepSize = 0.01;
31        stepTol = DEFAULTTOLERANCE;
32        fTol = DEFAULTTOLERANCE;
33        gTol = DEFAULTTOLERANCE;
34  
35 +      writeFrq = maxIteration;
36 +      
37        lsMaxIteration = 50;
38 <      lsTol = 1.0e-4;
38 >      lsTol = DEFAULTTOLERANCE;
39      }
40 <    
32 <    
40 >      
41      void setStepTol(double tol) { stepTol = tol;}
42      double getStepTol() { return stepTol;}
43 <    
43 >
44 >    void setStepSize(double size) {  stepSize = size;}
45 >    double getStepSize() { return stepSize;}
46 >
47      void setMaxIteration(int iter) { maxIteration = iter;}
48      int getMaxIteration() {return maxIteration;}
49  
50      void setFTol(double tol) {fTol = tol;}
51      double getFTol() {return fTol;}
52  
53 <    void setGradTol(double tol) {gTol = tol;}
54 <    double getGradTol() {return gTol;}
53 >    void setGTol(double tol) {gTol = tol;}
54 >    double getGTol() {return gTol;}
55  
56      void setLineSearchTol(double tol) {lsTol = tol;}
57      double getLineSearchTol() {return lsTol;}
# Line 48 | Line 59 | class MinimizerParameterSet{
59      void setLineSearchMaxIteration(int iter) {lsMaxIteration = iter;}
60      int getLineSearchMaxIteration() {return lsMaxIteration;}
61  
62 < /*
63 <    void setAbsTol(vector<double>& tol) { absTol = tol;}
53 <    vector<double> getAbsTol() { return absTol;}
54 <    
55 <    void setRelTol(vector<double> tol) { relTol = tol;}
56 <    vector<double> getRelTol() { return relTol;}
62 >    void setWriteFrq(int frq) {writeFrq = frq;}
63 >    int getWriteFrq() {return writeFrq;}
64  
58    void setTotTol(vector<double>& tol) { totTol = tol;}
59    vector<double> getTotTol() { return totTol;}
60 */
61
65    protected:    
66  
67      int maxIteration;
68      double stepTol;
69      double fTol;
70      double gTol;
71 +    double stepSize;
72  
73      int lsMaxIteration;
74      double lsTol;
75  
76 +    int writeFrq;
77 +    //int resetFrq;
78   /*
79      // Absolute tolerance
80      vector<double> absTol;

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