| 53 |
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| 54 |
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#include "brains/ForceManager.hpp" |
| 55 |
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#include "restraints/ThermoIntegrationForceManager.hpp" |
| 56 |
+ |
#include "brains/Stats.hpp" |
| 57 |
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#include "io/DumpWriter.hpp" |
| 58 |
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#include "io/StatWriter.hpp" |
| 59 |
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#include "integrators/RotationAlgorithm.hpp" |
| 138 |
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virtual void doUpdateSizes() {} |
| 139 |
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| 140 |
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void saveConservedQuantity() { |
| 141 |
< |
currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity(); |
| 141 |
> |
snap->setConservedQuantity( calcConservedQuantity() ); |
| 142 |
|
} |
| 143 |
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| 144 |
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SimInfo* info_; |
| 158 |
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| 159 |
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bool useRNEMD; |
| 160 |
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| 161 |
+ |
Stats* stats; |
| 162 |
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DumpWriter* dumpWriter; |
| 163 |
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StatWriter* statWriter; |
| 164 |
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Thermo thermo; |
| 171 |
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RealType RNEMD_exchangeTime; |
| 172 |
|
RealType dt; |
| 173 |
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|
| 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 |
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| 176 |
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| 177 |
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private: |