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:	1234
Committed:	Fri Jun 4 03:15:31 2004 UTC (20 years, 1 month ago) by tim
File size:	5656 byte(s)
Log Message:	new rattle algorithm is 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
10	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	class ShakeMinFramework;
27	class OOPSEMinimizer : public RealIntegrator{
28	public:
29
30	OOPSEMinimizer(SimInfo theInfo, ForceFields the_ff,
31	MinimizerParameterSet* param);
32	virtual ~OOPSEMinimizer();
33
34	//
35	virtual void init() {}
36
37	//driver function of minimization method
38	virtual void minimize();
39
40	//
41	virtual int step() = 0;
42
43	//
44	virtual void prepareStep() {};
45
46	//line search algorithm, for the time being, we use back track algorithm
47	virtual int doLineSearch(vector<double>& direction, double stepSize);
48
49	virtual int checkConvg() = 0;
50
51	//print detail information of the minimization method
52	virtual void printMinimizerInfo();
53
54	//save the result when minimization method is done
55	virtual void saveResult(){}
56
57	//write out the trajectory
58	virtual void writeOut(vector<double>&x, double curIter);
59
60
61	//get the status of minimization
62	int getMinStatus() {return minStatus;}
63
64	// get the dimension of the model
65	int getDim() { return ndim; }
66
67	//get the name of minimizer method
68	string getMinimizerName() { return minimizerName; }
69
70	//return number of current Iteration
71	int getCurIter() { return curIter; }
72
73	// set the verbose mode of minimizer
74	void setVerbose(bool verbose) { bVerbose = verbose;}
75
76	//get and set the coordinate
77	vector<double> getX() { return curX; }
78	void setX(vector<double>& x);
79
80	//get and set the value of object function
81	double getF() { return curF; }
82	void setF(double f) { curF = f; }
83
84	vector<double> getG() { return curG; }
85	void setG(vector<double>& g);
86
87	//get and set the gradient
88	vector<double> getGrad() { return curG; }
89	void setGrad(vector<double>& g) { curG = g; }
90
91	//interal function to evaluate the energy and gradient in OOPSE
92	void calcEnergyGradient(vector<double>& x, vector<double>& grad, double&
93	energy, int& status);
94
95	//calculate the value of object function
96	virtual void calcF();
97	virtual void calcF(vector<double>& x, double&f, int& status);
98
99	//calculate the gradient
100	virtual void calcG();
101	virtual void calcG(vector<double>& x, vector<double>& g, double& f, int& status);
102
103	//calculate the hessian
104	//virtual void calcH(int& status);
105	//virtual void calcH(vector<double>& x, vector<dobule>& g, SymMatrix& h, int& status);
106
107
108	protected:
109
110	// transfrom cartesian and rotational coordinates into minimization coordinates
111	vector<double> getCoor();
112
113	// transfrom minimization coordinates into cartesian and rotational coordinates
114	void setCoor(vector<double>& x);
115
116	//flag of turning on shake algorithm
117	bool bShake;
118
119	//constraint the bonds;
120	//int shakeR();
121
122	//remove the force component along the bond direction
123	//int shakeF();
124
125	// dimension of the model
126	int ndim;
127
128	//name of the minimizer
129	string minimizerName;
130
131	// current iteration number
132	int curIter;
133	//status of minimization
134	int minStatus;;
135
136	//flag of verbose mode
137	bool bVerbose;
138
139
140	//parameter set of minimization method
141	MinimizerParameterSet* paramSet;
142
143	//status of energy and gradient evaluation
144	int egEvalStatus;
145
146	//initial coordinates
147	//vector<double> initX;
148
149	//current value of the function
150	double curF;
151	// current coordinates
152	vector<double> curX;
153	//gradient at curent coordinates
154	vector<double> curG;
155
156	//hessian at current coordinates
157	//SymMatrix curH;
158
159	private:
160
161	//calculate the dimension od the model for minimization
162	void calcDim();
163
164	ShakeMinFramework* shakeAlgo;
165
166	};
167
168	// steepest descent minimizer
169	class SDMinimizer : public OOPSEMinimizer{
170	public:
171	SDMinimizer(SimInfo theInfo, ForceFields the_ff,
172	MinimizerParameterSet* param);
173
174	virtual void init();
175	virtual int step();
176	virtual void prepareStep();
177	virtual int checkConvg();
178	protected:
179
180	vector<double> direction;
181	double prevF;
182	double stepSize;
183
184	};
185
186	// conjugate gradient famlily minimzier
187	class CGFamilyMinmizer : public OOPSEMinimizer{
188	public:
189	CGFamilyMinmizer(SimInfo theInfo, ForceFields the_ff,
190	MinimizerParameterSet* param);
191
192	//check the convergence
193	virtual int checkConvg();
194
195
196	protected:
197
198	vector<double> direction;
199	vector<double> prevX;
200	vector<double> prevG;
201	double prevF;
202	double stepSize;
203	};
204
205	//Polak-Ribiere Conjugate Gradient Method
206	class PRCGMinimizer : public CGFamilyMinmizer{
207	public:
208	PRCGMinimizer(SimInfo theInfo, ForceFields the_ff,
209	MinimizerParameterSet* param)
210	:CGFamilyMinmizer(theInfo, the_ff, param) {}
211	virtual int step();
212	virtual void init();
213	virtual void prepareStep();
214	};
215
216	#endif