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 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();
    
};

// 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:	1064
Committed:	Tue Feb 24 15:44:45 2004 UTC (20 years, 4 months ago) by tim
File size:	5587 byte(s)
Log Message:	Using inherit instead of compose to implement Minimizer both versions are working
#	Content
1	#ifndef _OOPSEMINIMIZER_H_
2	#define _OOPSEMINIMIZER_H_
3
4	#include <iostream>
5
6	#include "Integrator.hpp"
7	#include "MinimizerParameterSet.hpp"
8
9	using namespace std;
10
11	const int MIN_LSERROR = -1;
12	const int MIN_MAXITER = 0;
13	const int MIN_CONVERGE = 1;
14
15	const int CONVG_UNCONVG = 0;
16	const int CONVG_FTOL = 1;
17	const int CONVG_GTOL = 2;
18	const int CONVG_ABSGTOL = 3;
19	const int CONVG_STEPTOL = 4;
20
21	const int LS_SUCCEED =1;
22	const int LS_ERROR = -1;
23
24	// base class of minimizer
25	class OOPSEMinimizer : public RealIntegrator{
26	public:
27
28	OOPSEMinimizer(SimInfo theInfo, ForceFields the_ff,
29	MinimizerParameterSet* param);
30	virtual ~OOPSEMinimizer();
31
32	//
33	virtual void init() {}
34
35	//driver function of minimization method
36	virtual void minimize();
37
38	//
39	virtual int step() = 0;
40
41	//
42	virtual void prepareStep() {};
43
44	//line search algorithm, for the time being, we use back track algorithm
45	virtual int doLineSearch(vector<double>& direction, double stepSize);
46
47	virtual int checkConvg() = 0;
48
49	//print detail information of the minimization method
50	virtual void printMinimizerInfo();
51
52	//save the result when minimization method is done
53	virtual void saveResult(){}
54
55	//write out the trajectory
56	virtual void writeOut(vector<double>&x, double curIter);
57
58
59	//get the status of minimization
60	int getMinStatus() {return minStatus;}
61
62	// get the dimension of the model
63	int getDim() { return ndim; }
64
65	//get the name of minimizer method
66	string getMinimizerName() { return minimizerName; }
67
68	//return number of current Iteration
69	int getCurIter() { return curIter; }
70
71	// set the verbose mode of minimizer
72	void setVerbose(bool verbose) { bVerbose = verbose;}
73
74	//get and set the coordinate
75	vector<double> getX() { return curX; }
76	void setX(vector<double>& x);
77
78	//get and set the value of object function
79	double getF() { return curF; }
80	void setF(double f) { curF = f; }
81
82	vector<double> getG() { return curG; }
83	void setG(vector<double>& g);
84
85	//get and set the gradient
86	vector<double> getGrad() { return curG; }
87	void setGrad(vector<double>& g) { curG = g; }
88
89	//interal function to evaluate the energy and gradient in OOPSE
90	void calcEnergyGradient(vector<double>& x, vector<double>& grad, double&
91	energy, int& status);
92
93	//calculate the value of object function
94	virtual void calcF();
95	virtual void calcF(vector<double>& x, double&f, int& status);
96
97	//calculate the gradient
98	virtual void calcG();
99	virtual void calcG(vector<double>& x, vector<double>& g, double& f, int& status);
100
101	//calculate the hessian
102	//virtual void calcH(int& status);
103	//virtual void calcH(vector<double>& x, vector<dobule>& g, SymMatrix& h, int& status);
104
105
106	protected:
107
108	// transfrom cartesian and rotational coordinates into minimization coordinates
109	vector<double> getCoor();
110
111	// transfrom minimization coordinates into cartesian and rotational coordinates
112	void setCoor(vector<double>& x);
113
114	//flag of turning on shake algorithm
115	bool bShake;
116
117	//constraint the bonds;
118	int shakeR();
119
120	//remove the force component along the bond direction
121	int shakeF();
122
123	// dimension of the model
124	int ndim;
125
126	//name of the minimizer
127	string minimizerName;
128
129	// current iteration number
130	int curIter;
131	//status of minimization
132	int minStatus;;
133
134	//flag of verbose mode
135	bool bVerbose;
136
137
138	//parameter set of minimization method
139	MinimizerParameterSet* paramSet;
140
141	//status of energy and gradient evaluation
142	int egEvalStatus;
143
144	//initial coordinates
145	//vector<double> initX;
146
147	//current value of the function
148	double curF;
149	// current coordinates
150	vector<double> curX;
151	//gradient at curent coordinates
152	vector<double> curG;
153
154	//hessian at current coordinates
155	//SymMatrix curH;
156
157	private:
158
159	//calculate the dimension od the model for minimization
160	void calcDim();
161
162	};
163
164	// steepest descent minimizer
165	class SDMinimizer : public OOPSEMinimizer{
166	public:
167	SDMinimizer(SimInfo theInfo, ForceFields the_ff,
168	MinimizerParameterSet* param);
169
170	virtual void init();
171	virtual int step();
172	virtual void prepareStep();
173	virtual int checkConvg();
174	protected:
175
176	vector<double> direction;
177	double prevF;
178	double stepSize;
179
180	};
181
182	// conjugate gradient famlily minimzier
183	class CGFamilyMinmizer : public OOPSEMinimizer{
184	public:
185	CGFamilyMinmizer(SimInfo theInfo, ForceFields the_ff,
186	MinimizerParameterSet* param);
187
188	//check the convergence
189	virtual int checkConvg();
190
191
192	protected:
193
194	vector<double> direction;
195	vector<double> prevX;
196	vector<double> prevG;
197	double prevF;
198	double stepSize;
199	};
200
201	//Polak-Ribiere Conjugate Gradient Method
202	class PRCGMinimizer : public CGFamilyMinmizer{
203	public:
204	PRCGMinimizer(SimInfo theInfo, ForceFields the_ff,
205	MinimizerParameterSet* param)
206	:CGFamilyMinmizer(theInfo, the_ff, param) {}
207	virtual int step();
208	virtual void init();
209	virtual void prepareStep();
210	};
211
212	#endif