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root/OpenMD/branches/development/src/integrators/Integrator.hpp
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Comparing branches/development/src/integrators/Integrator.hpp (file contents):
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC vs.
Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC

# Line 53 | Line 53
53  
54   #include "brains/ForceManager.hpp"
55   #include "restraints/ThermoIntegrationForceManager.hpp"
56 + #include "brains/Stats.hpp"
57   #include "io/DumpWriter.hpp"
58   #include "io/StatWriter.hpp"
59   #include "integrators/RotationAlgorithm.hpp"
60 < #include "integrators/FluctuatingChargePropagator.hpp"
60 > #include "flucq/FluctuatingChargePropagator.hpp"
61   #include "integrators/Velocitizer.hpp"
62 < #include "integrators/RNEMD.hpp"
62 > #include "rnemd/RNEMD.hpp"
63   #include "constraints/Rattle.hpp"
64  
65   namespace OpenMD {
# Line 90 | Line 91 | namespace OpenMD {
91          delete forceMan_;
92        }
93        forceMan_ = forceMan;
94 +      // forward this on:
95 +      if (flucQ_ != NULL) {
96 +        flucQ_->setForceManager(forceMan_);
97 +      }
98      }
99  
100      void setVelocitizer(Velocitizer* velocitizer) {
# Line 104 | Line 109 | namespace OpenMD {
109          delete flucQ_;
110        }            
111        flucQ_ = prop;
112 +      if (forceMan_ != NULL) {
113 +        flucQ_->setForceManager(forceMan_);
114 +      }
115      }
116  
117      void setRotationAlgorithm(RotationAlgorithm* algo) {
# Line 130 | Line 138 | namespace OpenMD {
138      virtual void doUpdateSizes() {}
139          
140      void saveConservedQuantity() {
141 <      currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity();
141 >      snap->setConservedQuantity( calcConservedQuantity() );
142      }
143          
144      SimInfo* info_;
# Line 150 | Line 158 | namespace OpenMD {
158  
159      bool useRNEMD;    
160      
161 +    Stats* stats;
162      DumpWriter* dumpWriter;
163      StatWriter* statWriter;
164      Thermo thermo;
# Line 162 | Line 171 | namespace OpenMD {
171      RealType RNEMD_exchangeTime;
172      RealType dt;
173  
174 <    Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change
174 >    Snapshot* snap; // During the integration, the address of snap Will not change
175  
176          
177    private:

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