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root/OpenMD/trunk/src/minimizers/Minimizer.hpp
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Comparing trunk/src/minimizers/Minimizer.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 68 | Line 68 | namespace oopse {
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);
71 >  RealType dotProduct(const std::vector<RealType>& v1, const std::vector<RealType>& v2);
72  
73    /**
74     * @class Minimizer
# Line 94 | Line 94 | namespace oopse {
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);
97 >    virtual int doLineSearch(std::vector<RealType>& direction, RealType stepSize);
98  
99      virtual int checkConvg() = 0;
100  
# Line 117 | Line 117 | namespace oopse {
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);
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;  }
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;  }
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&
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);
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);
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);
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);
151  
152    protected:
153  
154      // transfrom cartesian and rotational coordinates into minimization coordinates
155 <    std::vector<double> getCoor();
155 >    std::vector<RealType> getCoor();
156  
157      // transfrom minimization coordinates into cartesian and rotational coordinates  
158 <    void setCoor(std::vector<double>& x);
158 >    void setCoor(std::vector<RealType>& x);
159  
160  
161  
# Line 165 | Line 165 | namespace oopse {
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;
171  
# Line 195 | Line 195 | namespace oopse {
195      int egEvalStatus;
196  
197      //initial coordinates
198 <    //vector<double> initX;
198 >    //vector<RealType> initX;
199  
200      //current value  of the function
201 <    double curF;
201 >    RealType curF;
202          
203      // current coordinates
204 <    std::vector<double> curX;
204 >    std::vector<RealType> curX;
205  
206      //gradient at curent coordinates
207 <    std::vector<double> curG;
207 >    std::vector<RealType> curG;
208  
209      //hessian at current coordinates
210      //SymMatrix curH;

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