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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#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 {

  /** @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 */
  RealType dotProduct(const std::vector<RealType>& v1, const std::vector<RealType>& 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<RealType>& direction, RealType 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<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;  }

    //interal function to evaluate the energy and gradient in OpenMD
    void calcEnergyGradient(std::vector<RealType>& x,  std::vector<RealType>& grad, RealType&
                            energy, int& status);

    //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:

    // 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 od the model for minimization
    void calcDim();

  };

}
#endif

Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	6571 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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] Vardeman & Gezelter, in progress (2009).
40	gezelter	246	*/
41
42	gezelter	1390	#ifndef MINIMIZERS_MINIMIZER_HPP
43			#define MINIMIZERS_MINIMIZER_HPP
44	gezelter	246
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	gezelter	1390	namespace OpenMD {
55	gezelter	246
56	gezelter	507	/** @todo need refactorying */
57			const int MIN_LSERROR = -1;
58			const int MIN_MAXITER = 0;
59			const int MIN_CONVERGE = 1;
60	gezelter	246
61	gezelter	507	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	gezelter	246
67	gezelter	507	const int LS_SUCCEED =1;
68			const int LS_ERROR = -1;
69	gezelter	246
70	gezelter	507	/** @todo move to math module */
71	tim	963	RealType dotProduct(const std::vector<RealType>& v1, const std::vector<RealType>& v2);
72	gezelter	246
73	gezelter	507	/**
74			* @class Minimizer
75			* base minimizer class
76			*/
77			class Minimizer {
78			public:
79	gezelter	246
80	gezelter	507	Minimizer(SimInfo *rhs);
81	gezelter	246
82	gezelter	507	virtual ~Minimizer();
83	gezelter	246
84	gezelter	507	//
85			virtual void init() {}
86	gezelter	246
87	gezelter	507	//driver function of minimization method
88			virtual void minimize();
89	gezelter	246
90	gezelter	507	//
91			virtual int step() = 0;
92	gezelter	246
93	gezelter	507	//
94			virtual void prepareStep() {};
95	gezelter	246
96	gezelter	507	//line search algorithm, for the time being, we use back track algorithm
97	tim	963	virtual int doLineSearch(std::vector<RealType>& direction, RealType stepSize);
98	gezelter	246
99	gezelter	507	virtual int checkConvg() = 0;
100	gezelter	246
101	gezelter	507	//save the result when minimization method is done
102			virtual void saveResult(){}
103	gezelter	246
104	gezelter	507	//get the status of minimization
105			int getMinStatus() {return minStatus;}
106	gezelter	246
107	gezelter	507	// get the dimension of the model
108			int getDim() { return ndim; }
109	gezelter	246
110	gezelter	507	//get the name of minimizer method
111			std::string getMinimizerName() { return minimizerName; }
112	gezelter	246
113	gezelter	507	//return number of current Iteration
114			int getCurIter() { return curIter; }
115	gezelter	246
116	gezelter	507	// set the verbose mode of minimizer
117			void setVerbose(bool verbose) { bVerbose = verbose;}
118	gezelter	246
119	gezelter	507	//get and set the coordinate
120	tim	963	std::vector<RealType> getX() { return curX; }
121			void setX(std::vector<RealType>& x);
122	gezelter	246
123	gezelter	507	//get and set the value of object function
124	tim	963	RealType getF() { return curF; }
125			void setF(RealType f) { curF = f; }
126	gezelter	246
127	tim	963	std::vector<RealType> getG() { return curG; }
128			void setG(std::vector<RealType>& g);
129	gezelter	246
130	gezelter	507	//get and set the gradient
131	tim	963	std::vector<RealType> getGrad() { return curG; }
132			void setGrad(std::vector<RealType>& g) { curG = g; }
133	gezelter	246
134	gezelter	1390	//interal function to evaluate the energy and gradient in OpenMD
135	tim	963	void calcEnergyGradient(std::vector<RealType>& x, std::vector<RealType>& grad, RealType&
136	gezelter	507	energy, int& status);
137	gezelter	246
138	gezelter	507	//calculate the value of object function
139			virtual void calcF();
140	tim	963	virtual void calcF(std::vector<RealType>& x, RealType&f, int& status);
141	gezelter	246
142	gezelter	507	//calculate the gradient
143			virtual void calcG();
144	tim	963	virtual void calcG(std::vector<RealType>& x, std::vector<RealType>& g, RealType& f, int& status);
145	gezelter	246
146	gezelter	507	//calculate the hessian
147			//virtual void calcH(int& status);
148	tim	963	//virtual void calcH(vector<RealType>& x, std::vector<dobule>& g, SymMatrix& h, int& status);
149	gezelter	246
150	gezelter	507	friend std::ostream& operator<<(std::ostream& os, const Minimizer& minimizer);
151	gezelter	246
152	gezelter	507	protected:
153	gezelter	246
154	gezelter	507	// transfrom cartesian and rotational coordinates into minimization coordinates
155	tim	963	std::vector<RealType> getCoor();
156	gezelter	246
157	gezelter	507	// transfrom minimization coordinates into cartesian and rotational coordinates
158	tim	963	void setCoor(std::vector<RealType>& x);
159	gezelter	246
160
161
162	gezelter	507	//constraint the bonds;
163			int shakeR() { return 0;}
164	gezelter	246
165	gezelter	507	//remove the force component along the bond direction
166			int shakeF() { return 0;}
167	gezelter	246
168	tim	963	RealType calcPotential();
169	gezelter	246
170	gezelter	507	SimInfo* info;
171	gezelter	246
172	gezelter	507	ForceManager* forceMan;
173	gezelter	246
174	gezelter	507	//parameter set of minimization method
175			MinimizerParameterSet* paramSet;
176	gezelter	246
177	gezelter	507	//flag of turning on shake algorithm
178			bool usingShake;
179	gezelter	246
180	gezelter	507	// dimension of the model
181			int ndim;
182	gezelter	246
183	gezelter	507	//name of the minimizer
184			std::string minimizerName;
185	gezelter	246
186	gezelter	507	// current iteration number
187			int curIter;
188			//status of minimization
189			int minStatus;
190	gezelter	246
191	gezelter	507	//flag of verbose mode
192			bool bVerbose;
193	gezelter	246
194	gezelter	507	//status of energy and gradient evaluation
195			int egEvalStatus;
196	gezelter	246
197	gezelter	507	//initial coordinates
198	tim	963	//vector<RealType> initX;
199	gezelter	246
200	gezelter	507	//current value of the function
201	tim	963	RealType curF;
202	gezelter	246
203	gezelter	507	// current coordinates
204	tim	963	std::vector<RealType> curX;
205	gezelter	246
206	gezelter	507	//gradient at curent coordinates
207	tim	963	std::vector<RealType> curG;
208	gezelter	246
209	gezelter	507	//hessian at current coordinates
210			//SymMatrix curH;
211	gezelter	246
212	gezelter	507	private:
213	gezelter	246
214	gezelter	507	//calculate the dimension od the model for minimization
215			void calcDim();
216	gezelter	246
217	gezelter	507	};
218	gezelter	246
219			}
220			#endif
221