| 43 |
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#include "brains/Snapshot.hpp" |
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#include "integrators/Integrator.hpp" |
| 45 |
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#include "integrators/DLM.hpp" |
| 46 |
< |
#include "integrators/FluctuatingChargeNVT.hpp" |
| 46 |
> |
#include "flucq/FluctuatingChargeNVT.hpp" |
| 47 |
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#include "utils/simError.h" |
| 48 |
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|
| 49 |
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namespace OpenMD { |
| 126 |
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// a different velocitizer, use setVelocitizer |
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velocitizer_ = new Velocitizer(info); |
| 128 |
|
|
| 129 |
< |
if (simParams->haveUseRNEMD()) { |
| 130 |
< |
if (simParams->getUseRNEMD()) { |
| 129 |
> |
if (simParams->getRNEMDParameters()->haveUseRNEMD()) { |
| 130 |
> |
if (simParams->getRNEMDParameters()->getUseRNEMD()) { |
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// Create a default a RNEMD. |
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rnemd_ = new RNEMD(info); |
| 133 |
< |
useRNEMD = simParams->getUseRNEMD(); |
| 134 |
< |
if (simParams->haveRNEMD_exchangeTime()) { |
| 135 |
< |
RNEMD_exchangeTime = simParams->getRNEMD_exchangeTime(); |
| 133 |
> |
useRNEMD = simParams->getRNEMDParameters()->getUseRNEMD(); |
| 134 |
> |
if (simParams->getRNEMDParameters()->haveExchangeTime()) { |
| 135 |
> |
RNEMD_exchangeTime = simParams->getRNEMDParameters()->getExchangeTime(); |
| 136 |
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} |
| 137 |
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} |
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} |
