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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef MINIMIZERS_MINIMIZER_HPP
#define MINIMIZERS_MINIMIZER_HPP

#include <iostream>

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

// base class of minimizer

namespace OpenMD {
  
  /** minimizer stop codes */
  enum{MIN_MAXITER,
       MIN_MAXEVAL,
       MIN_ETOL,
       MIN_FTOL,
       MIN_DOWNHILL,
       MIN_ZEROALPHA,
       MIN_ZEROFORCE,
       MIN_ZEROQUAD};
  
  typedef int (*FnPtr)(std::vector<RealType> &, std::vector<RealType> &, RealType &);    

  /**
   * @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 a back track
    //algorithm
    virtual int doLineSearch(std::vector<RealType>& direction, RealType stepSize);
    virtual int checkConvergence() = 0;

    //save the result when minimization method is done
    virtual void saveResult(){}
    
    //get the status of minimization
    int getMinimizerStatus() {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 the current Iteration  
    int getCurrentIteration() {  return curIter;  }

    // set the verbose mode of minimizer
    void setVerbose(bool verbose) {  bVerbose = verbose;}

    //get and set the coordinates
    std::vector<RealType> getX() {  return curX;  }
    void setX(std::vector<RealType>& x);

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

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

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

    void setGradientFunction(FnPtr efunc) { calcEnergyGradient = efunc; }

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

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

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

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

  protected:

    typedef int (*FnPtr)(std::vector<RealType> &, std::vector<RealType> &, RealType &);    
    FnPtr calcEnergyGradient;

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

    // transfrom minimization coordinates into cartesian and rotational coordinates  
    void setCoor(std::vector<RealType>& x);

    //constraint the bonds;
    int shakeR() { return 0;}

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

    //current value  of the function
    RealType curF;
        
    // current coordinates
    std::vector<RealType> curX;

    //gradient at curent coordinates
    std::vector<RealType> curG;

    //hessian at current coordinates
    //SymMatrix curH;

  private:
    //calculate the dimension of the model for minimization
    void calcDim();
  };

}
#endif

Revision:	1744
Committed:	Tue Jun 5 18:07:08 2012 UTC (12 years, 10 months ago) by gezelter
File size:	6477 byte(s)
Log Message:	Fixes for minimization
#	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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* notice, this list of conditions and the following disclaimer in the
14	* documentation and/or other materials provided with the
15	* distribution.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
28	* arising out of the use of or inability to use software, even if the
29	* University of Notre Dame has been advised of the possibility of
30	* such damages.
31	*
32	* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33	* research, please cite the appropriate papers when you publish your
34	* work. Good starting points are:
35	*
36	* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42
43	#ifndef MINIMIZERS_MINIMIZER_HPP
44	#define MINIMIZERS_MINIMIZER_HPP
45
46	#include <iostream>
47
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 OpenMD {
56
57	/** minimizer stop codes */
58	enum{MIN_MAXITER,
59	MIN_MAXEVAL,
60	MIN_ETOL,
61	MIN_FTOL,
62	MIN_DOWNHILL,
63	MIN_ZEROALPHA,
64	MIN_ZEROFORCE,
65	MIN_ZEROQUAD};
66
67	typedef int (*FnPtr)(std::vector<RealType> &, std::vector<RealType> &, RealType &);
68
69	/**
70	* @class Minimizer
71	* base minimizer class
72	*/
73	class Minimizer {
74	public:
75	Minimizer(SimInfo *rhs);
76	virtual ~Minimizer();
77	virtual void init() {}
78	//driver function of minimization method
79	virtual void minimize();
80	virtual int step() = 0;
81	virtual void prepareStep() {};
82
83	//line search algorithm, for the time being, we use a back track
84	//algorithm
85	virtual int doLineSearch(std::vector<RealType>& direction, RealType stepSize);
86	virtual int checkConvergence() = 0;
87
88	//save the result when minimization method is done
89	virtual void saveResult(){}
90
91	//get the status of minimization
92	int getMinimizerStatus() {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 the current Iteration
101	int getCurrentIteration() { return curIter; }
102
103	// set the verbose mode of minimizer
104	void setVerbose(bool verbose) { bVerbose = verbose;}
105
106	//get and set the coordinates
107	std::vector<RealType> getX() { return curX; }
108	void setX(std::vector<RealType>& x);
109
110	//get and set the value of object function
111	RealType getF() { return curF; }
112	void setF(RealType f) { curF = f; }
113
114	std::vector<RealType> getG() { return curG; }
115	void setG(std::vector<RealType>& g);
116
117	//get and set the gradient
118	std::vector<RealType> getGrad() { return curG; }
119	void setGrad(std::vector<RealType>& g) { curG = g; }
120
121	void setGradientFunction(FnPtr efunc) { calcEnergyGradient = efunc; }
122
123	//calculate the value of object function
124	virtual void calcF();
125	virtual void calcF(std::vector<RealType>& x, RealType&f, int& status);
126
127	//calculate the gradient
128	virtual void calcG();
129	virtual void calcG(std::vector<RealType>& x, std::vector<RealType>& g, RealType& f, int& status);
130
131	//calculate the hessian
132	//virtual void calcH(int& status);
133	//virtual void calcH(vector<RealType>& x, std::vector<dobule>& g, SymMatrix& h, int& status);
134
135	friend std::ostream& operator<<(std::ostream& os, const Minimizer& minimizer);
136
137	protected:
138
139	typedef int (*FnPtr)(std::vector<RealType> &, std::vector<RealType> &, RealType &);
140	FnPtr calcEnergyGradient;
141
142	// transfrom cartesian and rotational coordinates into minimization coordinates
143	std::vector<RealType> getCoor();
144
145	// transfrom minimization coordinates into cartesian and rotational coordinates
146	void setCoor(std::vector<RealType>& x);
147
148	//constraint the bonds;
149	int shakeR() { return 0;}
150
151	//remove the force component along the bond direction
152	int shakeF() { return 0;}
153	RealType calcPotential();
154
155	SimInfo* info;
156	ForceManager* forceMan;
157	//parameter set of minimization method
158	MinimizerParameterSet* paramSet;
159
160	//flag of turning on shake algorithm
161	bool usingShake;
162
163	// dimension of the model
164	int ndim;
165
166	//name of the minimizer
167	std::string minimizerName;
168
169	// current iteration number
170	int curIter;
171	//status of minimization
172	int minStatus;
173
174	//flag of verbose mode
175	bool bVerbose;
176
177	//status of energy and gradient evaluation
178	int egEvalStatus;
179
180	//initial coordinates
181	//vector<RealType> initX;
182
183	//current value of the function
184	RealType curF;
185
186	// current coordinates
187	std::vector<RealType> curX;
188
189	//gradient at curent coordinates
190	std::vector<RealType> curG;
191
192	//hessian at current coordinates
193	//SymMatrix curH;
194
195	private:
196	//calculate the dimension of the model for minimization
197	void calcDim();
198	};
199
200	}
201	#endif
202