OOPSE/libmdtools/OOPSEMinimizer.hpp

#ifndef _OOPSEMINIMIZER_H_
#define _OOPSEMINIMIZER_H_

#include <iostream>

#include "Integrator.hpp"
#include "MinimizerParameterSet.hpp"


using namespace std;

const int MIN_LSERROR = -1;
const int MIN_MAXITER = 0;
const int MIN_CONVERGE = 1;

const int CONVG_UNCONVG = 0;
const int CONVG_FTOL = 1;
const int CONVG_GTOL = 2;
const int CONVG_ABSGTOL = 3;
const int CONVG_STEPTOL = 4;

const int LS_SUCCEED =1;
const int LS_ERROR  = -1;

// base class of minimizer
class ShakeMinFramework;
class OOPSEMinimizer : public RealIntegrator {
  public:

    OOPSEMinimizer(SimInfo *theInfo, ForceFields* the_ff, 
                                     MinimizerParameterSet* param);

    virtual ~OOPSEMinimizer();

    //
    virtual void init() {}
    
    //driver function of minimization method
    virtual void minimize();

    //
    virtual int step() = 0;

    //
    virtual void prepareStep() {};

    //line search algorithm, for the time being, we use back track algorithm
    virtual int doLineSearch(vector<double>& direction, double stepSize);

    virtual int checkConvg() = 0;

    //print detail information of the minimization method
    virtual void printMinimizerInfo();
    
    //save the result when minimization method is done
    virtual void saveResult(){}

    //write out the trajectory
    virtual void writeOut(vector<double>&x, double curIter);


    //get the status of minimization
    int getMinStatus() {return minStatus;}

    // get the dimension of the model
    int getDim() {  return ndim;  }

    //get the name of minimizer method
    string getMinimizerName() {  return minimizerName;  }

    //return number of  current Iteration  
    int getCurIter() {  return curIter;  }

    // set the verbose mode of minimizer
    void setVerbose(bool verbose) {  bVerbose = verbose;}

    //get and set the coordinate
    vector<double> getX() {  return curX;  }
    void setX(vector<double>& x);

     //get and set the value of object function
    double getF() {  return curF;  }
    void setF(double f)  { curF = f;  }

    vector<double> getG() {  return curG;  }
    void setG(vector<double>& g);
    
    //get and set the gradient
    vector<double> getGrad() {  return curG;  }
    void setGrad(vector<double>& g) {  curG = g;  }

    //interal function to evaluate the energy and gradient in OOPSE
    void calcEnergyGradient(vector<double>& x, vector<double>& grad, double&
                                                 energy, int& status);

    //calculate the value of object function
    virtual void calcF();
    virtual void calcF(vector<double>& x, double&f, int& status);

    //calculate the gradient
    virtual void calcG();
    virtual void calcG(vector<double>& x, vector<double>& g, double& f, int& status);

    //calculate the hessian
    //virtual void calcH(int& status);
    //virtual void calcH(vector<double>& x, vector<dobule>& g, SymMatrix& h, int& status);


  protected:

    // transfrom cartesian and rotational coordinates into minimization coordinates 
    vector<double> getCoor();
    
    // transfrom minimization coordinates into cartesian and rotational coordinates  
    void setCoor(vector<double>& x);

    //flag of turning on shake algorithm 
    bool bShake;

    //constraint the bonds;
    //int shakeR();
    
    //remove the force component along the bond direction
    //int shakeF();
   
    // dimension of the model
    int ndim;

    //name of the minimizer
    string minimizerName;

    // current iteration number
    int curIter;
    //status of minimization
    int minStatus;;

    //flag of verbose mode
    bool bVerbose;


    //parameter set of minimization method
    MinimizerParameterSet* paramSet;

    //status of energy and gradient evaluation
    int egEvalStatus;

    //initial coordinates
    //vector<double> initX;
    
    //current value  of the function
    double curF;
    // current coordinates
    vector<double> curX;
    //gradient at curent coordinates
    vector<double> curG;

    //hessian at current coordinates
    //SymMatrix curH;

  private:

    //calculate the dimension od the model for minimization
    void calcDim();

    ShakeMinFramework* shakeAlgo;
    
};

// steepest descent minimizer
class SDMinimizer : public OOPSEMinimizer{
  public:
    SDMinimizer(SimInfo *theInfo, ForceFields* the_ff, 
                             MinimizerParameterSet* param); 

    virtual void init();    
    virtual int step();
    virtual void prepareStep();
    virtual int checkConvg();
  protected:

    vector<double> direction;
    double prevF;
    double stepSize;

};

// conjugate gradient famlily minimzier
class CGFamilyMinmizer : public OOPSEMinimizer{
  public:
    CGFamilyMinmizer(SimInfo *theInfo, ForceFields* the_ff, 
                                          MinimizerParameterSet* param);

    //check the convergence
    virtual int checkConvg();

    
  protected:

    vector<double> direction;
    vector<double> prevX;
    vector<double> prevG;
    double prevF;
    double stepSize;
};

//Polak-Ribiere  Conjugate Gradient Method 
class PRCGMinimizer : public CGFamilyMinmizer{
  public:
      PRCGMinimizer(SimInfo *theInfo, ForceFields* the_ff,  
                                    MinimizerParameterSet* param)
                                   :CGFamilyMinmizer(theInfo, the_ff, param) {}
    virtual int step();
    virtual void init();
    virtual void prepareStep();
};

#endif
Revision:	1330
Committed:	Fri Jul 16 16:29:44 2004 UTC (21 years, 3 months ago) by gezelter
File size:	5658 byte(s)
Log Message:	Minor changes
#	User	Rev	Content
1	tim	1064	#ifndef _OOPSEMINIMIZER_H_
2			#define _OOPSEMINIMIZER_H_
3
4			#include <iostream>
5
6			#include "Integrator.hpp"
7			#include "MinimizerParameterSet.hpp"
8
9	tim	1234
10	tim	1064	using namespace std;
11
12			const int MIN_LSERROR = -1;
13			const int MIN_MAXITER = 0;
14			const int MIN_CONVERGE = 1;
15
16			const int CONVG_UNCONVG = 0;
17			const int CONVG_FTOL = 1;
18			const int CONVG_GTOL = 2;
19			const int CONVG_ABSGTOL = 3;
20			const int CONVG_STEPTOL = 4;
21
22			const int LS_SUCCEED =1;
23			const int LS_ERROR = -1;
24
25			// base class of minimizer
26	tim	1234	class ShakeMinFramework;
27	gezelter	1330	class OOPSEMinimizer : public RealIntegrator {
28	tim	1064	public:
29
30			OOPSEMinimizer(SimInfo theInfo, ForceFields the_ff,
31			MinimizerParameterSet* param);
32	gezelter	1330
33	tim	1064	virtual ~OOPSEMinimizer();
34
35			//
36			virtual void init() {}
37
38			//driver function of minimization method
39			virtual void minimize();
40
41			//
42			virtual int step() = 0;
43
44			//
45			virtual void prepareStep() {};
46
47			//line search algorithm, for the time being, we use back track algorithm
48			virtual int doLineSearch(vector<double>& direction, double stepSize);
49
50			virtual int checkConvg() = 0;
51
52			//print detail information of the minimization method
53			virtual void printMinimizerInfo();
54
55			//save the result when minimization method is done
56			virtual void saveResult(){}
57
58			//write out the trajectory
59			virtual void writeOut(vector<double>&x, double curIter);
60
61
62			//get the status of minimization
63			int getMinStatus() {return minStatus;}
64
65			// get the dimension of the model
66			int getDim() { return ndim; }
67
68			//get the name of minimizer method
69			string getMinimizerName() { return minimizerName; }
70
71			//return number of current Iteration
72			int getCurIter() { return curIter; }
73
74			// set the verbose mode of minimizer
75			void setVerbose(bool verbose) { bVerbose = verbose;}
76
77			//get and set the coordinate
78			vector<double> getX() { return curX; }
79			void setX(vector<double>& x);
80
81			//get and set the value of object function
82			double getF() { return curF; }
83			void setF(double f) { curF = f; }
84
85			vector<double> getG() { return curG; }
86			void setG(vector<double>& g);
87
88			//get and set the gradient
89			vector<double> getGrad() { return curG; }
90			void setGrad(vector<double>& g) { curG = g; }
91
92			//interal function to evaluate the energy and gradient in OOPSE
93			void calcEnergyGradient(vector<double>& x, vector<double>& grad, double&
94			energy, int& status);
95
96			//calculate the value of object function
97			virtual void calcF();
98			virtual void calcF(vector<double>& x, double&f, int& status);
99
100			//calculate the gradient
101			virtual void calcG();
102			virtual void calcG(vector<double>& x, vector<double>& g, double& f, int& status);
103
104			//calculate the hessian
105			//virtual void calcH(int& status);
106			//virtual void calcH(vector<double>& x, vector<dobule>& g, SymMatrix& h, int& status);
107
108
109			protected:
110
111			// transfrom cartesian and rotational coordinates into minimization coordinates
112			vector<double> getCoor();
113
114			// transfrom minimization coordinates into cartesian and rotational coordinates
115			void setCoor(vector<double>& x);
116
117			//flag of turning on shake algorithm
118			bool bShake;
119
120			//constraint the bonds;
121	tim	1234	//int shakeR();
122	tim	1064
123			//remove the force component along the bond direction
124	tim	1234	//int shakeF();
125	tim	1064
126			// dimension of the model
127			int ndim;
128
129			//name of the minimizer
130			string minimizerName;
131
132			// current iteration number
133			int curIter;
134			//status of minimization
135			int minStatus;;
136
137			//flag of verbose mode
138			bool bVerbose;
139
140
141			//parameter set of minimization method
142			MinimizerParameterSet* paramSet;
143
144			//status of energy and gradient evaluation
145			int egEvalStatus;
146
147			//initial coordinates
148			//vector<double> initX;
149
150			//current value of the function
151			double curF;
152			// current coordinates
153			vector<double> curX;
154			//gradient at curent coordinates
155			vector<double> curG;
156
157			//hessian at current coordinates
158			//SymMatrix curH;
159
160			private:
161
162			//calculate the dimension od the model for minimization
163			void calcDim();
164	tim	1234
165			ShakeMinFramework* shakeAlgo;
166	tim	1064
167			};
168
169			// steepest descent minimizer
170			class SDMinimizer : public OOPSEMinimizer{
171			public:
172			SDMinimizer(SimInfo theInfo, ForceFields the_ff,
173			MinimizerParameterSet* param);
174
175			virtual void init();
176			virtual int step();
177			virtual void prepareStep();
178			virtual int checkConvg();
179			protected:
180
181			vector<double> direction;
182			double prevF;
183			double stepSize;
184
185			};
186
187			// conjugate gradient famlily minimzier
188			class CGFamilyMinmizer : public OOPSEMinimizer{
189			public:
190			CGFamilyMinmizer(SimInfo theInfo, ForceFields the_ff,
191			MinimizerParameterSet* param);
192
193			//check the convergence
194			virtual int checkConvg();
195
196
197			protected:
198
199			vector<double> direction;
200			vector<double> prevX;
201			vector<double> prevG;
202			double prevF;
203			double stepSize;
204			};
205
206			//Polak-Ribiere Conjugate Gradient Method
207			class PRCGMinimizer : public CGFamilyMinmizer{
208			public:
209			PRCGMinimizer(SimInfo theInfo, ForceFields the_ff,
210			MinimizerParameterSet* param)
211			:CGFamilyMinmizer(theInfo, the_ff, param) {}
212			virtual int step();
213			virtual void init();
214			virtual void prepareStep();
215			};
216
217			#endif