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#define INTEGRATORS_RNEMD_HPP |
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#include "brains/SimInfo.hpp" |
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#include "math/RandNumGen.hpp" |
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+ |
#include "selection/SelectionEvaluator.hpp" |
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#include "selection/SelectionManager.hpp" |
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namespace oopse { |
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virtual ~RNEMD(); |
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void doSwap(); |
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void getStatus(); |
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void set_RNEMD_swapTime(RealType swapTime) { swapTime_ = swapTime; } |
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void set_RNEMD_nBins(int nbins) { nBins_ = nbins; } |
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RealType get_RNEMD_exchange_total() { return exchangeSum_; } |
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void set_RNEMD_exchange_total(RealType et) {exchangeSum_ = et;} |
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< |
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> |
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private: |
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< |
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> |
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enum RNEMDTypeEnum { |
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rnemdKinetic, |
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rnemdPx, |
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RealType exchangeSum_; |
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RNEMDTypeEnum rnemdType_; |
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std::map<std::string, RNEMDTypeEnum> stringToEnumMap_; |
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std::string rnemdObjectSelection_; |
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SelectionManager seleMan_; |
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SelectionEvaluator evaluator_; |
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bool usePeriodicBoundaryConditions_; |
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– |
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}; |
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} |
