src/minimizers/OOPSEMinimizer.hpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */

 #ifndef MINIMIZERS_OOPSEMINIMIZER_HPP
#define MINIMIZERS_OOPSEMINIMIZER_HPP

#include <iostream>

#include "integrators/Integrator.hpp"
#include "minimizers/MinimizerParameterSet.hpp"


// base class of minimizer

namespace oopse {

/** @todo need refactorying */
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;


class OOPSEMinimizer {
    public:

        OOPSEMinimizer(SimInfo *theInfo, 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(std::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(std::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
        std::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
        std::vector<double> getX() {  return curX;  }
        void setX(std::vector<double>& x);

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

        std::vector<double> getG() {  return curG;  }
        void setG(std::vector<double>& g);

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

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

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

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

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


    protected:

        // transfrom cartesian and rotational coordinates into minimization coordinates 
        std::vector<double> getCoor();

        // transfrom minimization coordinates into cartesian and rotational coordinates  
        void setCoor(std::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();


        SimInfo* info;
        
        //parameter set of minimization method
        MinimizerParameterSet* paramSet;

        // dimension of the model
        int ndim;

        //name of the minimizer
        std::string minimizerName;

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

        //flag of verbose mode
        bool bVerbose;


        //status of energy and gradient evaluation
        int egEvalStatus;

        //initial coordinates
        //vector<double> initX;

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

        //hessian at current coordinates
        //SymMatrix curH;

    private:

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

};

}
#endif

Revision:	1884
Committed:	Tue Dec 14 19:08:44 2004 UTC (19 years, 7 months ago) by tim
File size:	5743 byte(s)
Log Message:	more fix in MPI version
#	Content
1	/*
2	* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3	*
4	* Contact: oopse@oopse.org
5	*
6	* This program is free software; you can redistribute it and/or
7	* modify it under the terms of the GNU Lesser General Public License
8	* as published by the Free Software Foundation; either version 2.1
9	* of the License, or (at your option) any later version.
10	* All we ask is that proper credit is given for our work, which includes
11	* - but is not limited to - adding the above copyright notice to the beginning
12	* of your source code files, and to any copyright notice that you may distribute
13	* with programs based on this work.
14	*
15	* This program is distributed in the hope that it will be useful,
16	* but WITHOUT ANY WARRANTY; without even the implied warranty of
17	* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18	* GNU Lesser General Public License for more details.
19	*
20	* You should have received a copy of the GNU Lesser General Public License
21	* along with this program; if not, write to the Free Software
22	* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23	*
24	*/
25
26	#ifndef MINIMIZERS_OOPSEMINIMIZER_HPP
27	#define MINIMIZERS_OOPSEMINIMIZER_HPP
28
29	#include <iostream>
30
31	#include "integrators/Integrator.hpp"
32	#include "minimizers/MinimizerParameterSet.hpp"
33
34
35
36
37
38	// base class of minimizer
39
40	namespace oopse {
41
42	/** @todo need refactorying */
43	const int MIN_LSERROR = -1;
44	const int MIN_MAXITER = 0;
45	const int MIN_CONVERGE = 1;
46
47	const int CONVG_UNCONVG = 0;
48	const int CONVG_FTOL = 1;
49	const int CONVG_GTOL = 2;
50	const int CONVG_ABSGTOL = 3;
51	const int CONVG_STEPTOL = 4;
52
53	const int LS_SUCCEED =1;
54	const int LS_ERROR = -1;
55
56
57	class OOPSEMinimizer {
58	public:
59
60	OOPSEMinimizer(SimInfo theInfo, MinimizerParameterSet param);
61
62	virtual ~OOPSEMinimizer();
63
64	//
65	virtual void init() {}
66
67	//driver function of minimization method
68	virtual void minimize();
69
70	//
71	virtual int step() = 0;
72
73	//
74	virtual void prepareStep() {};
75
76	//line search algorithm, for the time being, we use back track algorithm
77	virtual int doLineSearch(std::vector<double>& direction, double stepSize);
78
79	virtual int checkConvg() = 0;
80
81	//print detail information of the minimization method
82	virtual void printMinimizerInfo();
83
84	//save the result when minimization method is done
85	virtual void saveResult(){}
86
87	//write out the trajectory
88	virtual void writeOut(std::vector<double>&x, double curIter);
89
90
91	//get the status of minimization
92	int getMinStatus() {return minStatus;}
93
94	// get the dimension of the model
95	int getDim() { return ndim; }
96
97	//get the name of minimizer method
98	std::string getMinimizerName() { return minimizerName; }
99
100	//return number of current Iteration
101	int getCurIter() { return curIter; }
102
103	// set the verbose mode of minimizer
104	void setVerbose(bool verbose) { bVerbose = verbose;}
105
106	//get and set the coordinate
107	std::vector<double> getX() { return curX; }
108	void setX(std::vector<double>& x);
109
110	//get and set the value of object function
111	double getF() { return curF; }
112	void setF(double f) { curF = f; }
113
114	std::vector<double> getG() { return curG; }
115	void setG(std::vector<double>& g);
116
117	//get and set the gradient
118	std::vector<double> getGrad() { return curG; }
119	void setGrad(std::vector<double>& g) { curG = g; }
120
121	//interal function to evaluate the energy and gradient in OOPSE
122	void calcEnergyGradient(vector<double>& x, std::vector<double>& grad, double&
123	energy, int& status);
124
125	//calculate the value of object function
126	virtual void calcF();
127	virtual void calcF(std::vector<double>& x, double&f, int& status);
128
129	//calculate the gradient
130	virtual void calcG();
131	virtual void calcG(std::vector<double>& x, std::vector<double>& g, double& f, int& status);
132
133	//calculate the hessian
134	//virtual void calcH(int& status);
135	//virtual void calcH(vector<double>& x, std::vector<dobule>& g, SymMatrix& h, int& status);
136
137
138	protected:
139
140	// transfrom cartesian and rotational coordinates into minimization coordinates
141	std::vector<double> getCoor();
142
143	// transfrom minimization coordinates into cartesian and rotational coordinates
144	void setCoor(std::vector<double>& x);
145
146	//flag of turning on shake algorithm
147	bool bShake;
148
149	//constraint the bonds;
150	int shakeR();
151
152	//remove the force component along the bond direction
153	int shakeF();
154
155
156	SimInfo* info;
157
158	//parameter set of minimization method
159	MinimizerParameterSet* paramSet;
160
161	// dimension of the model
162	int ndim;
163
164	//name of the minimizer
165	std::string minimizerName;
166
167	// current iteration number
168	int curIter;
169	//status of minimization
170	int minStatus;
171
172	//flag of verbose mode
173	bool bVerbose;
174
175
176	//status of energy and gradient evaluation
177	int egEvalStatus;
178
179	//initial coordinates
180	//vector<double> initX;
181
182	//current value of the function
183	double curF;
184	// current coordinates
185	std::vector<double> curX;
186	//gradient at curent coordinates
187	std::vector<double> curG;
188
189	//hessian at current coordinates
190	//SymMatrix curH;
191
192	private:
193
194	//calculate the dimension od the model for minimization
195	void calcDim();
196
197	};
198
199	}
200	#endif
201