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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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#include <iostream> |
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namespace oopse { |
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public: |
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RNEMD(SimInfo* info); |
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virtual ~RNEMD(); |
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void doRNEMD(); |
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void doSwap(); |
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void set_RNEMD_swapTime(RealType swapTime) { swapTime_ = swapTime; } |
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void doScale(); |
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void collectData(); |
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void getStarted(); |
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void getStatus(); |
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void set_RNEMD_exchange_time(RealType exchangeTime) { |
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exchangeTime_ = exchangeTime; |
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} |
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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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void set_RNEMD_exchange_total(RealType et) { exchangeSum_ = et; } |
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void set_RNEMD_target_flux(RealType targetFlux) {targetFlux_ = targetFlux;} |
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private: |
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enum RNEMDTypeEnum { |
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rnemdKinetic, |
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rnemdKineticSwap, |
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rnemdKineticScale, |
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rnemdPxScale, |
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rnemdPyScale, |
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rnemdPzScale, |
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rnemdPx, |
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rnemdPy, |
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rnemdPz, |
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rnemdUnknown |
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}; |
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SimInfo* info_; |
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RandNumGen* randNumGen_; |
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int nBins_; |
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RealType swapTime_; |
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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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RNEMDTypeEnum rnemdType_; |
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std::string rnemdObjectSelection_; |
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SelectionEvaluator evaluator_; |
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SelectionManager seleMan_; |
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bool usePeriodicBoundaryConditions_; |
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int nBins_; |
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int midBin_; |
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int rnemdLogWidth_; |
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RealType exchangeTime_; |
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RealType targetFlux_; |
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RealType exchangeSum_; |
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int failTrialCount_; |
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int failRootCount_; |
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std::ofstream rnemdLog_; |
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// keeps track of what's being averaged |
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std::vector<RealType> valueHist_; |
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std::vector<int> valueCount_; |
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// keeps track of the number of degrees of freedom being averaged |
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std::vector<RealType> xTempHist_, yTempHist_, zTempHist_; |
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std::ofstream xTempLog_, yTempLog_, zTempLog_; |
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}; |
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} |
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#endif //INTEGRATORS_VELOCITIZER_HPP |
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#endif //INTEGRATORS_RNEMD_HPP |
