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root/OpenMD/trunk/src/integrators/Integrator.hpp
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Comparing trunk/src/integrators/Integrator.hpp (file contents):
Revision 1328 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1329 by gezelter, Sat Mar 14 01:23:53 2009 UTC

# Line 56 | Line 56
56   #include "io/StatWriter.hpp"
57   #include "io/RestWriter.hpp"
58   #include "integrators/Velocitizer.hpp"
59 + #include "integrators/RNEMD.hpp"
60  
61   namespace oopse {
62  
# Line 92 | Line 93 | namespace oopse {
93        }
94        velocitizer_  = velocitizer;
95      }
96 +
97 +    void setRNEMD(RNEMD* rnemd) {
98 +      if (rnemd_ != rnemd && rnemd_  != NULL) {
99 +        delete rnemd_;
100 +      }
101 +      rnemd_  = rnemd;
102 +    }
103          
104    protected:
105  
# Line 112 | Line 120 | namespace oopse {
120      bool needStress;
121      bool needReset;    
122      Velocitizer* velocitizer_;
123 +    RNEMD* rnemd_;
124      bool needVelocityScaling;
125      RealType targetScalingTemp;
126 +
127 +    bool useRNEMD;    
128      
129      DumpWriter* dumpWriter;
130      StatWriter* statWriter;
# Line 125 | Line 136 | namespace oopse {
136      RealType statusTime;
137      RealType thermalTime;
138      RealType resetTime;
139 +    RealType RNEMD_swapTime;
140      RealType dt;
141  
142      Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change

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