src/minimizers/Minimizer.hpp

 /*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
 #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);

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

        Minimizer(SimInfo *rhs);

        virtual ~Minimizer();

        //
        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;

        //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 Minimizer& 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() { return 0;}

        //remove the force component along the bond direction
        int shakeF() { return 0;}

        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:	246
Committed:	Wed Jan 12 22:41:40 2005 UTC (20 years, 9 months ago) by gezelter
File size:	6878 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	Content
1	/*
2	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Acknowledgement of the program authors must be made in any
10	* publication of scientific results based in part on use of the
11	* program. An acceptable form of acknowledgement is citation of
12	* the article in which the program was described (Matthew
13	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	* Parallel Simulation Engine for Molecular Dynamics,"
16	* J. Comput. Chem. 26, pp. 252-271 (2005))
17	*
18	* 2. Redistributions of source code must retain the above copyright
19	* notice, this list of conditions and the following disclaimer.
20	*
21	* 3. Redistributions in binary form must reproduce the above copyright
22	* notice, this list of conditions and the following disclaimer in the
23	* documentation and/or other materials provided with the
24	* distribution.
25	*
26	* This software is provided "AS IS," without a warranty of any
27	* kind. All express or implied conditions, representations and
28	* warranties, including any implied warranty of merchantability,
29	* fitness for a particular purpose or non-infringement, are hereby
30	* excluded. The University of Notre Dame and its licensors shall not
31	* be liable for any damages suffered by licensee as a result of
32	* using, modifying or distributing the software or its
33	* derivatives. In no event will the University of Notre Dame or its
34	* licensors be liable for any lost revenue, profit or data, or for
35	* direct, indirect, special, consequential, incidental or punitive
36	* damages, however caused and regardless of the theory of liability,
37	* arising out of the use of or inability to use software, even if the
38	* University of Notre Dame has been advised of the possibility of
39	* such damages.
40	*/
41
42	#ifndef MINIMIZERS_OOPSEMINIMIZER_HPP
43	#define MINIMIZERS_OOPSEMINIMIZER_HPP
44
45	#include <iostream>
46
47	#include "integrators/Integrator.hpp"
48	#include "io/DumpWriter.hpp"
49	#include "io/StatWriter.hpp"
50	#include "minimizers/MinimizerParameterSet.hpp"
51	#include "brains/ForceManager.hpp"
52
53	// base class of minimizer
54
55	namespace oopse {
56
57	/** @todo need refactorying */
58	const int MIN_LSERROR = -1;
59	const int MIN_MAXITER = 0;
60	const int MIN_CONVERGE = 1;
61
62	const int CONVG_UNCONVG = 0;
63	const int CONVG_FTOL = 1;
64	const int CONVG_GTOL = 2;
65	const int CONVG_ABSGTOL = 3;
66	const int CONVG_STEPTOL = 4;
67
68	const int LS_SUCCEED =1;
69	const int LS_ERROR = -1;
70
71	/** @todo move to math module */
72	double dotProduct(const std::vector<double>& v1, const std::vector<double>& v2);
73
74	/**
75	* @class Minimizer
76	* base minimizer class
77	*/
78	class Minimizer {
79	public:
80
81	Minimizer(SimInfo *rhs);
82
83	virtual ~Minimizer();
84
85	//
86	virtual void init() {}
87
88	//driver function of minimization method
89	virtual void minimize();
90
91	//
92	virtual int step() = 0;
93
94	//
95	virtual void prepareStep() {};
96
97	//line search algorithm, for the time being, we use back track algorithm
98	virtual int doLineSearch(std::vector<double>& direction, double stepSize);
99
100	virtual int checkConvg() = 0;
101
102	//save the result when minimization method is done
103	virtual void saveResult(){}
104
105	//get the status of minimization
106	int getMinStatus() {return minStatus;}
107
108	// get the dimension of the model
109	int getDim() { return ndim; }
110
111	//get the name of minimizer method
112	std::string getMinimizerName() { return minimizerName; }
113
114	//return number of current Iteration
115	int getCurIter() { return curIter; }
116
117	// set the verbose mode of minimizer
118	void setVerbose(bool verbose) { bVerbose = verbose;}
119
120	//get and set the coordinate
121	std::vector<double> getX() { return curX; }
122	void setX(std::vector<double>& x);
123
124	//get and set the value of object function
125	double getF() { return curF; }
126	void setF(double f) { curF = f; }
127
128	std::vector<double> getG() { return curG; }
129	void setG(std::vector<double>& g);
130
131	//get and set the gradient
132	std::vector<double> getGrad() { return curG; }
133	void setGrad(std::vector<double>& g) { curG = g; }
134
135	//interal function to evaluate the energy and gradient in OOPSE
136	void calcEnergyGradient(std::vector<double>& x, std::vector<double>& grad, double&
137	energy, int& status);
138
139	//calculate the value of object function
140	virtual void calcF();
141	virtual void calcF(std::vector<double>& x, double&f, int& status);
142
143	//calculate the gradient
144	virtual void calcG();
145	virtual void calcG(std::vector<double>& x, std::vector<double>& g, double& f, int& status);
146
147	//calculate the hessian
148	//virtual void calcH(int& status);
149	//virtual void calcH(vector<double>& x, std::vector<dobule>& g, SymMatrix& h, int& status);
150
151	friend std::ostream& operator<<(std::ostream& os, const Minimizer& minimizer);
152
153	protected:
154
155	// transfrom cartesian and rotational coordinates into minimization coordinates
156	std::vector<double> getCoor();
157
158	// transfrom minimization coordinates into cartesian and rotational coordinates
159	void setCoor(std::vector<double>& x);
160
161
162
163	//constraint the bonds;
164	int shakeR() { return 0;}
165
166	//remove the force component along the bond direction
167	int shakeF() { return 0;}
168
169	double calcPotential();
170
171	SimInfo* info;
172
173	ForceManager* forceMan;
174
175	//parameter set of minimization method
176	MinimizerParameterSet* paramSet;
177
178	//flag of turning on shake algorithm
179	bool usingShake;
180
181	// dimension of the model
182	int ndim;
183
184	//name of the minimizer
185	std::string minimizerName;
186
187	// current iteration number
188	int curIter;
189	//status of minimization
190	int minStatus;
191
192	//flag of verbose mode
193	bool bVerbose;
194
195	//status of energy and gradient evaluation
196	int egEvalStatus;
197
198	//initial coordinates
199	//vector<double> initX;
200
201	//current value of the function
202	double curF;
203
204	// current coordinates
205	std::vector<double> curX;
206
207	//gradient at curent coordinates
208	std::vector<double> curG;
209
210	//hessian at current coordinates
211	//SymMatrix curH;
212
213	private:
214
215	//calculate the dimension od the model for minimization
216	void calcDim();
217
218	};
219
220	}
221	#endif
222