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root/OpenMD/trunk/src/integrators/Integrator.hpp
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Comparing trunk/src/integrators/Integrator.hpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1368 by skuang, Mon Oct 19 13:39:04 2009 UTC

# Line 54 | Line 54
54   #include "restraints/ThermoIntegrationForceManager.hpp"
55   #include "io/DumpWriter.hpp"
56   #include "io/StatWriter.hpp"
57 – #include "io/RestWriter.hpp"
57   #include "integrators/Velocitizer.hpp"
58 + #include "integrators/RNEMD.hpp"
59  
60   namespace oopse {
61  
# Line 80 | Line 80 | namespace oopse {
80      }
81  
82      void setForceManager(ForceManager* forceMan) {
83 +
84        if (forceMan_ != forceMan && forceMan_  != NULL) {
85          delete forceMan_;
86        }
# Line 87 | Line 88 | namespace oopse {
88      }
89  
90      void setVelocitizer(Velocitizer* velocitizer) {
91 <      if (velocitizer_ != velocitizer && velocitizer_  != NULL) {
91 >      if (velocitizer_ != velocitizer && velocitizer_ != NULL) {
92          delete velocitizer_;
93        }
94 <      velocitizer_  = velocitizer;
94 >      velocitizer_ = velocitizer;
95      }
96 <        
96 >
97 >    void setRNEMD(RNEMD* rnemd) {
98 >      if (rnemd_ != rnemd && rnemd_  != NULL) {
99 >        delete rnemd_;
100 >      }
101 >      rnemd_ = rnemd;
102 >    }
103 >    
104    protected:
105  
106      Integrator(SimInfo* info);
# 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;
120 –    RestWriter* restWriter;
131      Thermo thermo;
132  
133      RealType runTime;
# Line 125 | Line 135 | namespace oopse {
135      RealType statusTime;
136      RealType thermalTime;
137      RealType resetTime;
138 +    RealType RNEMD_exchangeTime;
139      RealType dt;
140  
141      Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change

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