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root/group/branches/new_design/OOPSE-4/src/minimizers/OOPSEMinimizer.hpp
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Comparing branches/new_design/OOPSE-4/src/minimizers/OOPSEMinimizer.hpp (file contents):
Revision 1825 by tim, Thu Dec 2 04:55:10 2004 UTC vs.
Revision 1826 by tim, Thu Dec 2 05:04:20 2004 UTC

# Line 75 | Line 75 | class OOPSEMinimizer : public RealIntegrator{
75      void setVerbose(bool verbose) {  bVerbose = verbose;}
76  
77      //get and set the coordinate
78 <    vector<double> getX() {  return curX;  }
78 >     std::vector<double> getX() {  return curX;  }
79      void setX(vector<double>& x);
80  
81       //get and set the value of object function
82      double getF() {  return curF;  }
83      void setF(double f)  { curF = f;  }
84  
85 <    vector<double> getG() {  return curG;  }
85 >     std::vector<double> getG() {  return curG;  }
86      void setG(vector<double>& g);
87      
88      //get and set the gradient
89 <    vector<double> getGrad() {  return curG;  }
89 >     std::vector<double> getGrad() {  return curG;  }
90      void setGrad(vector<double>& g) {  curG = g;  }
91  
92      //interal function to evaluate the energy and gradient in OOPSE
93 <    void calcEnergyGradient(vector<double>& x, vector<double>& grad, double&
93 >    void calcEnergyGradient(vector<double>& x,  std::vector<double>& grad, double&
94                                                   energy, int& status);
95  
96      //calculate the value of object function
# Line 99 | Line 99 | class OOPSEMinimizer : public RealIntegrator{
99  
100      //calculate the gradient
101      virtual void calcG();
102 <    virtual void calcG(vector<double>& x, vector<double>& g, double& f, int& status);
102 >    virtual void calcG(vector<double>& x,  std::vector<double>& g, double& f, int& status);
103  
104      //calculate the hessian
105      //virtual void calcH(int& status);
106 <    //virtual void calcH(vector<double>& x, vector<dobule>& g, SymMatrix& h, int& status);
106 >    //virtual void calcH(vector<double>& x,  std::vector<dobule>& g, SymMatrix& h, int& status);
107  
108  
109    protected:
110  
111      // transfrom cartesian and rotational coordinates into minimization coordinates
112 <    vector<double> getCoor();
112 >     std::vector<double> getCoor();
113      
114      // transfrom minimization coordinates into cartesian and rotational coordinates  
115      void setCoor(vector<double>& x);
# Line 150 | Line 150 | class OOPSEMinimizer : public RealIntegrator{
150      //current value  of the function
151      double curF;
152      // current coordinates
153 <    vector<double> curX;
153 >     std::vector<double> curX;
154      //gradient at curent coordinates
155 <    vector<double> curG;
155 >     std::vector<double> curG;
156  
157      //hessian at current coordinates
158      //SymMatrix curH;
# Line 176 | Line 176 | class SDMinimizer : public OOPSEMinimizer{
176      virtual int checkConvg();
177    protected:
178  
179 <    vector<double> direction;
179 >     std::vector<double> direction;
180      double prevF;
181      double stepSize;
182  
# Line 194 | Line 194 | class CGFamilyMinmizer : public OOPSEMinimizer{
194      
195    protected:
196  
197 <    vector<double> direction;
198 <    vector<double> prevX;
199 <    vector<double> prevG;
197 >     std::vector<double> direction;
198 >     std::vector<double> prevX;
199 >     std::vector<double> prevG;
200      double prevF;
201      double stepSize;
202   };

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