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#include "selection/SelectionManager.hpp" |
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#include <iostream> |
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using namespace std; |
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namespace OpenMD { |
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/** |
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void doRNEMD(); |
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void doSwap(); |
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void doScale(); |
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void doShiftScale(); |
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void collectData(); |
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void getStarted(); |
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void getStatus(); |
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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_logWidth(int logWidth) { rnemdLogWidth_ = logWidth; } |
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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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void set_RNEMD_target_JzKE(RealType targetJzKE) {targetJzKE_ = targetJzKE;} |
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void set_RNEMD_target_jzpx(RealType targetJzpx) {targetJzpx_ = targetJzpx;} |
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void set_RNEMD_target_jzpy(RealType targetJzpy) {targetJzpy_ = targetJzpy;} |
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void set_RNEMD_target_jzpz(RealType targetJzpz) {targetJzpz_ = targetJzpz;} |
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RealType get_RNEMD_exchange_total() { return exchangeSum_; } |
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private: |
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enum RNEMDTypeEnum { |
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rnemdKineticSwap, |
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rnemdKineticScale, |
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rnemdKineticScaleVAM, |
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rnemdKineticScaleAM, |
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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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rnemdShiftScaleV, |
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rnemdShiftScaleVAM, |
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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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std::map<std::string, RNEMDTypeEnum> stringToEnumMap_; |
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map<string, RNEMDTypeEnum> stringToEnumMap_; |
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RNEMDTypeEnum rnemdType_; |
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std::string rnemdObjectSelection_; |
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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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bool outputTemp_; |
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bool outputVx_; |
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bool outputVy_; |
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bool output3DTemp_; |
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bool outputRotTemp_; |
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int nBins_; /**< The number of bins to divide the simulation box into. */ |
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/*! |
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The middle bin for the RNEMD method. midBin_ = nBins_/2; |
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Depending on the setting of the flux, this box should contain the minimum energy (temperature) |
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within the simulation. |
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*/ |
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int midBin_; |
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int rnemdLogWidth_; |
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int rnemdLogWidth_; /**< Number of elements to print out in logs */ |
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RealType zShift_; |
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RealType exchangeTime_; |
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RealType targetFlux_; |
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RealType targetJzKE_; |
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RealType targetJzpx_; |
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RealType targetJzpy_; |
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RealType targetJzpz_; |
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Vector3d jzp_, njzp_; |
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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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ofstream tempLog_, vxzLog_, vyzLog_; |
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ofstream xTempLog_, yTempLog_, zTempLog_, rotTempLog_; |
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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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vector<RealType> tempHist_, pxzHist_, pyzHist_, mHist_; |
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vector<RealType> xTempHist_, yTempHist_, zTempHist_, rotTempHist_; |
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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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//vector<int> pxzCount_, pyzCount_; |
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vector<int> tempCount_, xyzTempCount_, rotTempCount_; |
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}; |
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} |
