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root/OpenMD/branches/development/src/rnemd/RNEMD.hpp
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Comparing trunk/src/integrators/RNEMD.hpp (file contents):
Revision 1350 by gezelter, Thu May 21 18:56:45 2009 UTC vs.
Revision 1368 by skuang, Mon Oct 19 13:39:04 2009 UTC

# Line 53 | Line 53
53   #include "math/RandNumGen.hpp"
54   #include "selection/SelectionEvaluator.hpp"
55   #include "selection/SelectionManager.hpp"
56 + #include <iostream>
57  
58   namespace oopse {
59  
# Line 64 | Line 65 | namespace oopse {
65    public:
66      RNEMD(SimInfo* info);
67      virtual ~RNEMD();
68 <        
68 >    
69 >    void doRNEMD();
70      void doSwap();
71 +    void doScale();
72 +    void collectData();
73 +    void getStarted();
74      void getStatus();
75 <    void set_RNEMD_swapTime(RealType swapTime) { swapTime_ = swapTime; }
75 >    void set_RNEMD_exchange_time(RealType exchangeTime) {
76 >      exchangeTime_ = exchangeTime;
77 >    }
78      void set_RNEMD_nBins(int nbins) { nBins_ = nbins; }
79      RealType get_RNEMD_exchange_total() { return exchangeSum_; }
80 <    void set_RNEMD_exchange_total(RealType et) {exchangeSum_ = et;}
80 >    void set_RNEMD_exchange_total(RealType et) { exchangeSum_ = et; }
81 >    void set_RNEMD_target_flux(RealType targetFlux) {targetFlux_ = targetFlux;}
82  
83    private:
84  
85      enum RNEMDTypeEnum {
86 <      rnemdKinetic,
86 >      rnemdKineticSwap,
87 >      rnemdKineticScale,
88 >      rnemdPxScale,
89 >      rnemdPyScale,
90 >      rnemdPzScale,
91        rnemdPx,
92        rnemdPy,
93        rnemdPz,
94        rnemdUnknown
95      };
96 <    
96 >    
97      SimInfo* info_;
98      RandNumGen* randNumGen_;
87 –    int nBins_;  
88 –    RealType swapTime_;
89 –    RealType exchangeSum_;
90 –    RNEMDTypeEnum rnemdType_;
99      std::map<std::string, RNEMDTypeEnum> stringToEnumMap_;
100 +    RNEMDTypeEnum rnemdType_;
101      std::string rnemdObjectSelection_;
93 –    SelectionManager seleMan_;
102      SelectionEvaluator evaluator_;
103 +    SelectionManager seleMan_;
104      bool usePeriodicBoundaryConditions_;
105 <
105 >    int nBins_;
106 >    int midBin_;
107 >    int rnemdLogWidth_;
108 >    RealType exchangeTime_;
109 >    RealType targetFlux_;
110 >    RealType exchangeSum_;
111 >    int failTrialCount_;
112 >    int failRootCount_;
113 >    std::ofstream rnemdLog_;
114 >    // keeps track of what's being averaged
115 >    std::vector<RealType> valueHist_;
116 >    std::vector<int> valueCount_;
117 >    // keeps track of the number of degrees of freedom being averaged
118 >    std::vector<RealType> xTempHist_, yTempHist_, zTempHist_;
119 >    std::ofstream xTempLog_, yTempLog_, zTempLog_;
120    };
121  
122   }
123 < #endif //INTEGRATORS_VELOCITIZER_HPP
123 > #endif //INTEGRATORS_RNEMD_HPP

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