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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1010 by tim, Tue Feb 3 20:43:08 2004 UTC vs.
Revision 1057 by tim, Tue Feb 17 19:23:44 2004 UTC

# Line 480 | Line 480 | class OOPSEMinimizerBase : public RealIntegrator {
480      virtual ~OOPSEMinimizerBase();
481      
482      double calcGradient(vector<double>& x, vector<double>& grad);
483 <    void setOptCoor(vector<double>& x);
484 <    void getOptCoor(vector<double>& x);
485 <    void output();
483 >    void setCoor(vector<double>& x);
484 >    vector<double> getCoor();
485 >    void output(vector<double>& x, int iteration);
486 >    int getDim() {return dim;}
487 >    void constraintMove();
488 >    void shakeF();
489 >    void shakeR();
490 >  protected:
491      
492 +    int dim;
493 +    void calcDim();
494   };
495  
496 < template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{
497 <  public:
498 <    void writeOutput();
499 < };
496 > //template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{
497 > //  public:
498 > //    void writeOutput();
499 > //};
500    
501   #endif

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