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root/group/trunk/OOPSE/libmdtools/OOPSEMinimizer.hpp
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Comparing trunk/OOPSE/libmdtools/OOPSEMinimizer.hpp (file contents):
Revision 1064 by tim, Tue Feb 24 15:44:45 2004 UTC vs.
Revision 1330 by gezelter, Fri Jul 16 16:29:44 2004 UTC

# Line 6 | Line 6
6   #include "Integrator.hpp"
7   #include "MinimizerParameterSet.hpp"
8  
9 +
10   using namespace std;
11  
12   const int MIN_LSERROR = -1;
# Line 22 | Line 23 | const int LS_ERROR  = -1;
23   const int LS_ERROR  = -1;
24  
25   // base class of minimizer
26 < class OOPSEMinimizer : public RealIntegrator{
26 > class ShakeMinFramework;
27 > class OOPSEMinimizer : public RealIntegrator {
28    public:
29  
30      OOPSEMinimizer(SimInfo *theInfo, ForceFields* the_ff,
31                                       MinimizerParameterSet* param);
32 +
33      virtual ~OOPSEMinimizer();
34  
35      //
# Line 115 | Line 118 | class OOPSEMinimizer : public RealIntegrator{
118      bool bShake;
119  
120      //constraint the bonds;
121 <    int shakeR();
121 >    //int shakeR();
122      
123      //remove the force component along the bond direction
124 <    int shakeF();
124 >    //int shakeF();
125    
126      // dimension of the model
127      int ndim;
# Line 158 | Line 161 | class OOPSEMinimizer : public RealIntegrator{
161  
162      //calculate the dimension od the model for minimization
163      void calcDim();
164 +
165 +    ShakeMinFramework* shakeAlgo;
166      
167   };
168  

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