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 "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:	1942
Committed:	Fri Jan 14 01:04:57 2005 UTC (19 years, 5 months ago) by tim
File size:	6840 byte(s)
Log Message:	remove include Integrator.hpp in Minimizer
#	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 "io/DumpWriter.hpp"
48	#include "io/StatWriter.hpp"
49	#include "minimizers/MinimizerParameterSet.hpp"
50	#include "brains/ForceManager.hpp"
51
52	// base class of minimizer
53
54	namespace oopse {
55
56	/** @todo need refactorying */
57	const int MIN_LSERROR = -1;
58	const int MIN_MAXITER = 0;
59	const int MIN_CONVERGE = 1;
60
61	const int CONVG_UNCONVG = 0;
62	const int CONVG_FTOL = 1;
63	const int CONVG_GTOL = 2;
64	const int CONVG_ABSGTOL = 3;
65	const int CONVG_STEPTOL = 4;
66
67	const int LS_SUCCEED =1;
68	const int LS_ERROR = -1;
69
70	/** @todo move to math module */
71	double dotProduct(const std::vector<double>& v1, const std::vector<double>& v2);
72
73	/**
74	* @class Minimizer
75	* base minimizer class
76	*/
77	class Minimizer {
78	public:
79
80	Minimizer(SimInfo *rhs);
81
82	virtual ~Minimizer();
83
84	//
85	virtual void init() {}
86
87	//driver function of minimization method
88	virtual void minimize();
89
90	//
91	virtual int step() = 0;
92
93	//
94	virtual void prepareStep() {};
95
96	//line search algorithm, for the time being, we use back track algorithm
97	virtual int doLineSearch(std::vector<double>& direction, double stepSize);
98
99	virtual int checkConvg() = 0;
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 Minimizer& 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() { return 0;}
164
165	//remove the force component along the bond direction
166	int shakeF() { return 0;}
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