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Comparing trunk/src/minimizers/Minimizer.hpp (file contents):
Revision 258 by tim, Fri Jan 14 01:04:57 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 39 | Line 39
39   * such damages.
40   */
41  
42 < #ifndef MINIMIZERS_OOPSEMINIMIZER_HPP
42 > #ifndef MINIMIZERS_OOPSEMINIMIZER_HPP
43   #define MINIMIZERS_OOPSEMINIMIZER_HPP
44  
45   #include <iostream>
# Line 53 | Line 53 | namespace oopse {
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;
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;
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;
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);
70 >  /** @todo move to math module */
71 >  RealType dotProduct(const std::vector<RealType>& v1, const std::vector<RealType>& v2);
72  
73 < /**
74 < * @class Minimizer
75 < * base minimizer class
76 < */
77 < class Minimizer {
78 <    public:
73 >  /**
74 >   * @class Minimizer
75 >   * base minimizer class
76 >   */
77 >  class Minimizer {
78 >  public:
79  
80 <        Minimizer(SimInfo *rhs);
80 >    Minimizer(SimInfo *rhs);
81  
82 <        virtual ~Minimizer();
82 >    virtual ~Minimizer();
83  
84 <        //
85 <        virtual void init() {}
84 >    //
85 >    virtual void init() {}
86  
87 <        //driver function of minimization method
88 <        virtual void minimize();
87 >    //driver function of minimization method
88 >    virtual void minimize();
89  
90 <        //
91 <        virtual int step() = 0;
90 >    //
91 >    virtual int step() = 0;
92  
93 <        //
94 <        virtual void prepareStep() {};
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);
96 >    //line search algorithm, for the time being, we use back track algorithm
97 >    virtual int doLineSearch(std::vector<RealType>& direction, RealType stepSize);
98  
99 <        virtual int checkConvg() = 0;
99 >    virtual int checkConvg() = 0;
100  
101 <        //save the result when minimization method is done
102 <        virtual void saveResult(){}
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;}
104 >    //get the status of minimization
105 >    int getMinStatus() {return minStatus;}
106  
107 <        // get the dimension of the model
108 <        int getDim() {  return ndim;  }
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;  }
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;  }
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;}
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);
119 >    //get and set the coordinate
120 >    std::vector<RealType> getX() {  return curX;  }
121 >    void setX(std::vector<RealType>& x);
122  
123 <        //get and set the value of object function
124 <        double getF() {  return curF;  }
125 <        void setF(double f)  { curF = f;  }
123 >    //get and set the value of object function
124 >    RealType getF() {  return curF;  }
125 >    void setF(RealType f)  { curF = f;  }
126  
127 <        std::vector<double> getG() {  return curG;  }
128 <        void setG(std::vector<double>& g);
127 >    std::vector<RealType> getG() {  return curG;  }
128 >    void setG(std::vector<RealType>& g);
129  
130 <        //get and set the gradient
131 <        std::vector<double> getGrad() {  return curG;  }
132 <        void setGrad(std::vector<double>& g) {  curG = g;  }
130 >    //get and set the gradient
131 >    std::vector<RealType> getGrad() {  return curG;  }
132 >    void setGrad(std::vector<RealType>& 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);
134 >    //interal function to evaluate the energy and gradient in OOPSE
135 >    void calcEnergyGradient(std::vector<RealType>& x,  std::vector<RealType>& grad, RealType&
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);
138 >    //calculate the value of object function
139 >    virtual void calcF();
140 >    virtual void calcF(std::vector<RealType>& x, RealType&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);
142 >    //calculate the gradient
143 >    virtual void calcG();
144 >    virtual void calcG(std::vector<RealType>& x,  std::vector<RealType>& g, RealType& 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);
146 >    //calculate the hessian
147 >    //virtual void calcH(int& status);
148 >    //virtual void calcH(vector<RealType>& x,  std::vector<dobule>& g, SymMatrix& h, int& status);
149  
150 <        friend std::ostream& operator<<(std::ostream& os, const Minimizer& minimizer);
150 >    friend std::ostream& operator<<(std::ostream& os, const Minimizer& minimizer);
151  
152 <    protected:
152 >  protected:
153  
154 <        // transfrom cartesian and rotational coordinates into minimization coordinates
155 <        std::vector<double> getCoor();
154 >    // transfrom cartesian and rotational coordinates into minimization coordinates
155 >    std::vector<RealType> getCoor();
156  
157 <        // transfrom minimization coordinates into cartesian and rotational coordinates  
158 <        void setCoor(std::vector<double>& x);
157 >    // transfrom minimization coordinates into cartesian and rotational coordinates  
158 >    void setCoor(std::vector<RealType>& x);
159  
160  
161  
162 <        //constraint the bonds;
163 <        int shakeR() { return 0;}
162 >    //constraint the bonds;
163 >    int shakeR() { return 0;}
164  
165 <        //remove the force component along the bond direction
166 <        int shakeF() { return 0;}
165 >    //remove the force component along the bond direction
166 >    int shakeF() { return 0;}
167  
168 <        double calcPotential();
168 >    RealType calcPotential();
169          
170 <        SimInfo* info;
170 >    SimInfo* info;
171  
172 <        ForceManager* forceMan;
172 >    ForceManager* forceMan;
173          
174 <        //parameter set of minimization method
175 <        MinimizerParameterSet* paramSet;
174 >    //parameter set of minimization method
175 >    MinimizerParameterSet* paramSet;
176  
177 <        //flag of turning on shake algorithm
178 <        bool usingShake;
177 >    //flag of turning on shake algorithm
178 >    bool usingShake;
179          
180 <        // dimension of the model
181 <        int ndim;
180 >    // dimension of the model
181 >    int ndim;
182  
183 <        //name of the minimizer
184 <        std::string minimizerName;
183 >    //name of the minimizer
184 >    std::string minimizerName;
185  
186 <        // current iteration number
187 <        int curIter;
188 <        //status of minimization
189 <        int minStatus;
186 >    // current iteration number
187 >    int curIter;
188 >    //status of minimization
189 >    int minStatus;
190  
191 <        //flag of verbose mode
192 <        bool bVerbose;
191 >    //flag of verbose mode
192 >    bool bVerbose;
193  
194 <        //status of energy and gradient evaluation
195 <        int egEvalStatus;
194 >    //status of energy and gradient evaluation
195 >    int egEvalStatus;
196  
197 <        //initial coordinates
198 <        //vector<double> initX;
197 >    //initial coordinates
198 >    //vector<RealType> initX;
199  
200 <        //current value  of the function
201 <        double curF;
200 >    //current value  of the function
201 >    RealType curF;
202          
203 <        // current coordinates
204 <        std::vector<double> curX;
203 >    // current coordinates
204 >    std::vector<RealType> curX;
205  
206 <        //gradient at curent coordinates
207 <        std::vector<double> curG;
206 >    //gradient at curent coordinates
207 >    std::vector<RealType> curG;
208  
209 <        //hessian at current coordinates
210 <        //SymMatrix curH;
209 >    //hessian at current coordinates
210 >    //SymMatrix curH;
211  
212 <    private:
212 >  private:
213  
214 <        //calculate the dimension od the model for minimization
215 <        void calcDim();
214 >    //calculate the dimension od the model for minimization
215 >    void calcDim();
216  
217 < };
217 >  };
218  
219   }
220   #endif

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