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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 1808 by gezelter, Mon Oct 22 20:42:10 2012 UTC

# Line 44 | Line 44
44   * @file Integrator.hpp
45   * @author tlin
46   * @date 11/08/2004
47 – * @time 13:25am
47   * @version 1.0
48   */
49  
# Line 53 | Line 52
52  
53   #include "brains/ForceManager.hpp"
54   #include "restraints/ThermoIntegrationForceManager.hpp"
55 + #include "brains/Stats.hpp"
56   #include "io/DumpWriter.hpp"
57   #include "io/StatWriter.hpp"
58   #include "integrators/RotationAlgorithm.hpp"
59 < #include "integrators/FluctuatingChargePropagator.hpp"
59 > #include "flucq/FluctuatingChargePropagator.hpp"
60   #include "integrators/Velocitizer.hpp"
61 < #include "integrators/RNEMD.hpp"
61 > #include "rnemd/RNEMD.hpp"
62   #include "constraints/Rattle.hpp"
63  
64   namespace OpenMD {
# Line 90 | Line 90 | namespace OpenMD {
90          delete forceMan_;
91        }
92        forceMan_ = forceMan;
93 +      // forward this on:
94 +      if (flucQ_ != NULL) {
95 +        flucQ_->setForceManager(forceMan_);
96 +      }
97      }
98  
99      void setVelocitizer(Velocitizer* velocitizer) {
# Line 104 | Line 108 | namespace OpenMD {
108          delete flucQ_;
109        }            
110        flucQ_ = prop;
111 +      if (forceMan_ != NULL) {
112 +        flucQ_->setForceManager(forceMan_);
113 +      }
114      }
115  
116      void setRotationAlgorithm(RotationAlgorithm* algo) {
# Line 130 | Line 137 | namespace OpenMD {
137      virtual void doUpdateSizes() {}
138          
139      void saveConservedQuantity() {
140 <      currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity();
140 >      snap->setConservedQuantity( calcConservedQuantity() );
141      }
142          
143      SimInfo* info_;
# Line 150 | Line 157 | namespace OpenMD {
157  
158      bool useRNEMD;    
159      
160 +    Stats* stats;
161      DumpWriter* dumpWriter;
162      StatWriter* statWriter;
163      Thermo thermo;
# Line 162 | Line 170 | namespace OpenMD {
170      RealType RNEMD_exchangeTime;
171      RealType dt;
172  
173 <    Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change
173 >    Snapshot* snap; // During the integration, the address of snap Will not change
174  
175          
176    private:

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