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 "io/DumpWriter.hpp"
#include "io/StatWriter.hpp"
#include "minimizers/MinimizerParameterSet.hpp"
#include "brains/ForceManager.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;

/** @todo move to math module */
double dotProduct(const std::vector<double>& v1, const std::vector<double>& v2) {
    if (v1.size() != v2.size()) {

    }


    double result = 0.0;    
    for (unsigned int i = 0; i < v1.size(); ++i) {
        result += v1[i] * v2[i];
    }

    return result;
}

/**
 * @class OOPSEMinimizer
 * base minimizer class
 */
class OOPSEMinimizer {
    public:

        OOPSEMinimizer(SimInfo *rhs);

        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(){}

        //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(std::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);

        friend std::ostream& operator<<(std::ostream& os, const OOPSEMinimizer& minimizer);

    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);


        //constraint the bonds;
        int shakeR();

        //remove the force component along the bond direction
        int shakeF();

        double calcPotential();
        
        SimInfo* info;

        ForceManager* forceMan;
        
        //parameter set of minimization method
        MinimizerParameterSet* paramSet;

        //flag of turning on shake algorithm 
        bool usingShake;
        
        // 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:	1900
Committed:	Tue Jan 4 22:18:06 2005 UTC (19 years, 7 months ago) by tim
File size:	6240 byte(s)
Log Message:	minimizers in progress
#	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 "io/DumpWriter.hpp"
33	#include "io/StatWriter.hpp"
34	#include "minimizers/MinimizerParameterSet.hpp"
35	#include "brains/ForceManager.hpp"
36
37	// base class of minimizer
38
39	namespace oopse {
40
41	/** @todo need refactorying */
42	const int MIN_LSERROR = -1;
43	const int MIN_MAXITER = 0;
44	const int MIN_CONVERGE = 1;
45
46	const int CONVG_UNCONVG = 0;
47	const int CONVG_FTOL = 1;
48	const int CONVG_GTOL = 2;
49	const int CONVG_ABSGTOL = 3;
50	const int CONVG_STEPTOL = 4;
51
52	const int LS_SUCCEED =1;
53	const int LS_ERROR = -1;
54
55	/** @todo move to math module */
56	double dotProduct(const std::vector<double>& v1, const std::vector<double>& v2) {
57	if (v1.size() != v2.size()) {
58
59	}
60
61
62	double result = 0.0;
63	for (unsigned int i = 0; i < v1.size(); ++i) {
64	result += v1[i] * v2[i];
65	}
66
67	return result;
68	}
69
70	/**
71	* @class OOPSEMinimizer
72	* base minimizer class
73	*/
74	class OOPSEMinimizer {
75	public:
76
77	OOPSEMinimizer(SimInfo *rhs);
78
79	virtual ~OOPSEMinimizer();
80
81	//
82	virtual void init() {}
83
84	//driver function of minimization method
85	virtual void minimize();
86
87	//
88	virtual int step() = 0;
89
90	//
91	virtual void prepareStep() {};
92
93	//line search algorithm, for the time being, we use back track algorithm
94	virtual int doLineSearch(std::vector<double>& direction, double stepSize);
95
96	virtual int checkConvg() = 0;
97
98	//print detail information of the minimization method
99	virtual void printMinimizerInfo();
100
101	//save the result when minimization method is done
102	virtual void saveResult(){}
103
104	//get the status of minimization
105	int getMinStatus() {return minStatus;}
106
107	// get the dimension of the model
108	int getDim() { return ndim; }
109
110	//get the name of minimizer method
111	std::string getMinimizerName() { return minimizerName; }
112
113	//return number of current Iteration
114	int getCurIter() { return curIter; }
115
116	// set the verbose mode of minimizer
117	void setVerbose(bool verbose) { bVerbose = verbose;}
118
119	//get and set the coordinate
120	std::vector<double> getX() { return curX; }
121	void setX(std::vector<double>& x);
122
123	//get and set the value of object function
124	double getF() { return curF; }
125	void setF(double f) { curF = f; }
126
127	std::vector<double> getG() { return curG; }
128	void setG(std::vector<double>& g);
129
130	//get and set the gradient
131	std::vector<double> getGrad() { return curG; }
132	void setGrad(std::vector<double>& g) { curG = g; }
133
134	//interal function to evaluate the energy and gradient in OOPSE
135	void calcEnergyGradient(std::vector<double>& x, std::vector<double>& grad, double&
136	energy, int& status);
137
138	//calculate the value of object function
139	virtual void calcF();
140	virtual void calcF(std::vector<double>& x, double&f, int& status);
141
142	//calculate the gradient
143	virtual void calcG();
144	virtual void calcG(std::vector<double>& x, std::vector<double>& g, double& f, int& status);
145
146	//calculate the hessian
147	//virtual void calcH(int& status);
148	//virtual void calcH(vector<double>& x, std::vector<dobule>& g, SymMatrix& h, int& status);
149
150	friend std::ostream& operator<<(std::ostream& os, const OOPSEMinimizer& minimizer);
151
152	protected:
153
154	// transfrom cartesian and rotational coordinates into minimization coordinates
155	std::vector<double> getCoor();
156
157	// transfrom minimization coordinates into cartesian and rotational coordinates
158	void setCoor(std::vector<double>& x);
159
160
161
162	//constraint the bonds;
163	int shakeR();
164
165	//remove the force component along the bond direction
166	int shakeF();
167
168	double calcPotential();
169
170	SimInfo* info;
171
172	ForceManager* forceMan;
173
174	//parameter set of minimization method
175	MinimizerParameterSet* paramSet;
176
177	//flag of turning on shake algorithm
178	bool usingShake;
179
180	// dimension of the model
181	int ndim;
182
183	//name of the minimizer
184	std::string minimizerName;
185
186	// current iteration number
187	int curIter;
188	//status of minimization
189	int minStatus;
190
191	//flag of verbose mode
192	bool bVerbose;
193
194	//status of energy and gradient evaluation
195	int egEvalStatus;
196
197	//initial coordinates
198	//vector<double> initX;
199
200	//current value of the function
201	double curF;
202
203	// current coordinates
204	std::vector<double> curX;
205
206	//gradient at curent coordinates
207	std::vector<double> curG;
208
209	//hessian at current coordinates
210	//SymMatrix curH;
211
212	private:
213
214	//calculate the dimension od the model for minimization
215	void calcDim();
216
217	};
218
219	}
220	#endif
221