--- trunk/OOPSE/libmdtools/OOPSEMinimizer.hpp 2004/06/04 02:38:23 1233 +++ trunk/OOPSE/libmdtools/OOPSEMinimizer.hpp 2004/06/04 03:15:31 1234 @@ -6,6 +6,7 @@ using namespace std; #include "Integrator.hpp" #include "MinimizerParameterSet.hpp" + using namespace std; const int MIN_LSERROR = -1; @@ -22,6 +23,7 @@ class OOPSEMinimizer : public RealIntegrator{ const int LS_ERROR = -1; // base class of minimizer +class ShakeMinFramework; class OOPSEMinimizer : public RealIntegrator{ public: @@ -115,10 +117,10 @@ class OOPSEMinimizer : public RealIntegrator{ bool bShake; //constraint the bonds; - int shakeR(); + //int shakeR(); //remove the force component along the bond direction - int shakeF(); + //int shakeF(); // dimension of the model int ndim; @@ -158,6 +160,8 @@ class OOPSEMinimizer : public RealIntegrator{ //calculate the dimension od the model for minimization void calcDim(); + + ShakeMinFramework* shakeAlgo; };