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 (20 years, 7 months ago) by tim
File size:	5743 byte(s)
Log Message:	more fix in MPI version
#	User	Rev	Content
1	tim	1884	/*
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	gezelter	1490
26	tim	1884	#ifndef MINIMIZERS_OOPSEMINIMIZER_HPP
27			#define MINIMIZERS_OOPSEMINIMIZER_HPP
28
29	gezelter	1490	#include <iostream>
30
31	tim	1492	#include "integrators/Integrator.hpp"
32			#include "minimizers/MinimizerParameterSet.hpp"
33	gezelter	1490
34
35
36	tim	1824
37	tim	1884
38			// base class of minimizer
39
40			namespace oopse {
41
42			/** @todo need refactorying */
43	gezelter	1490	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	tim	1884	class OOPSEMinimizer {
58			public:
59	gezelter	1490
60	tim	1884	OOPSEMinimizer(SimInfo theInfo, MinimizerParameterSet param);
61	gezelter	1490
62	tim	1884	virtual ~OOPSEMinimizer();
63	gezelter	1490
64	tim	1884	//
65			virtual void init() {}
66	gezelter	1490
67	tim	1884	//driver function of minimization method
68			virtual void minimize();
69	gezelter	1490
70	tim	1884	//
71			virtual int step() = 0;
72	gezelter	1490
73	tim	1884	//
74			virtual void prepareStep() {};
75	gezelter	1490
76	tim	1884	//line search algorithm, for the time being, we use back track algorithm
77			virtual int doLineSearch(std::vector<double>& direction, double stepSize);
78	gezelter	1490
79	tim	1884	virtual int checkConvg() = 0;
80	gezelter	1490
81	tim	1884	//print detail information of the minimization method
82			virtual void printMinimizerInfo();
83	gezelter	1490
84	tim	1884	//save the result when minimization method is done
85			virtual void saveResult(){}
86	gezelter	1490
87	tim	1884	//write out the trajectory
88			virtual void writeOut(std::vector<double>&x, double curIter);
89	gezelter	1490
90
91	tim	1884	//get the status of minimization
92			int getMinStatus() {return minStatus;}
93	gezelter	1490
94	tim	1884	// get the dimension of the model
95			int getDim() { return ndim; }
96	gezelter	1490
97	tim	1884	//get the name of minimizer method
98			std::string getMinimizerName() { return minimizerName; }
99	gezelter	1490
100	tim	1884	//return number of current Iteration
101			int getCurIter() { return curIter; }
102	gezelter	1490
103	tim	1884	// set the verbose mode of minimizer
104			void setVerbose(bool verbose) { bVerbose = verbose;}
105	gezelter	1490
106	tim	1884	//get and set the coordinate
107			std::vector<double> getX() { return curX; }
108			void setX(std::vector<double>& x);
109	gezelter	1490
110	tim	1884	//get and set the value of object function
111			double getF() { return curF; }
112			void setF(double f) { curF = f; }
113	gezelter	1490
114	tim	1884	std::vector<double> getG() { return curG; }
115			void setG(std::vector<double>& g);
116	gezelter	1490
117	tim	1884	//get and set the gradient
118			std::vector<double> getGrad() { return curG; }
119			void setGrad(std::vector<double>& g) { curG = g; }
120	gezelter	1490
121	tim	1884	//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	gezelter	1490
125	tim	1884	//calculate the value of object function
126			virtual void calcF();
127			virtual void calcF(std::vector<double>& x, double&f, int& status);
128	gezelter	1490
129	tim	1884	//calculate the gradient
130			virtual void calcG();
131			virtual void calcG(std::vector<double>& x, std::vector<double>& g, double& f, int& status);
132	gezelter	1490
133	tim	1884	//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	gezelter	1490
137
138	tim	1884	protected:
139	gezelter	1490
140	tim	1884	// transfrom cartesian and rotational coordinates into minimization coordinates
141			std::vector<double> getCoor();
142	gezelter	1490
143	tim	1884	// transfrom minimization coordinates into cartesian and rotational coordinates
144			void setCoor(std::vector<double>& x);
145	gezelter	1490
146	tim	1884	//flag of turning on shake algorithm
147			bool bShake;
148	gezelter	1490
149	tim	1884	//constraint the bonds;
150			int shakeR();
151	gezelter	1490
152	tim	1884	//remove the force component along the bond direction
153			int shakeF();
154	gezelter	1490
155
156	tim	1884	SimInfo* info;
157
158			//parameter set of minimization method
159			MinimizerParameterSet* paramSet;
160	gezelter	1490
161	tim	1884	// dimension of the model
162			int ndim;
163	gezelter	1490
164	tim	1884	//name of the minimizer
165			std::string minimizerName;
166	gezelter	1490
167	tim	1884	// current iteration number
168			int curIter;
169			//status of minimization
170			int minStatus;
171	gezelter	1490
172	tim	1884	//flag of verbose mode
173			bool bVerbose;
174	gezelter	1490
175
176	tim	1884	//status of energy and gradient evaluation
177			int egEvalStatus;
178	gezelter	1490
179	tim	1884	//initial coordinates
180			//vector<double> initX;
181	gezelter	1490
182	tim	1884	//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	gezelter	1490
189	tim	1884	//hessian at current coordinates
190			//SymMatrix curH;
191	gezelter	1490
192	tim	1884	private:
193	gezelter	1490
194	tim	1884	//calculate the dimension od the model for minimization
195			void calcDim();
196	gezelter	1490
197			};
198
199	tim	1884	}
200			#endif
201	gezelter	1490