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branches/development/src/integrators/RNEMD.hpp (file contents), Revision 1629 by gezelter, Wed Sep 14 21:15:17 2011 UTC vs.
branches/development/src/rnemd/RNEMD.hpp (file contents), Revision 1808 by gezelter, Mon Oct 22 20:42:10 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
44   * @file RNEMD.hpp
45   * @author gezelter
46   * @date 03/13/2009
46 – * @time 15:56pm
47   * @version 1.0
48   */
49  
# Line 58 | Line 58 | namespace OpenMD {
58   using namespace std;
59   namespace OpenMD {
60  
61 –  /**
62 –   * @class RNEMD RNEMD.hpp "integrators/RNEMD.hpp"
63 –   * @todo document
64 –   */
61    class RNEMD {
62    public:
63      RNEMD(SimInfo* info);
# Line 69 | Line 65 | namespace OpenMD {
65      
66      void doRNEMD();
67      void doSwap();
68 <    void doScale();
68 >    void doNIVS();
69 >    void doVSS();
70      void collectData();
71      void getStarted();
72 <    void getStatus();
73 <    void set_RNEMD_exchange_time(RealType exchangeTime) {
74 <      exchangeTime_ = exchangeTime;
75 <    }
76 <    void set_RNEMD_nBins(int nbins) { nBins_ = nbins; }
77 <    void set_RNEMD_logWidth(int logWidth) { rnemdLogWidth_ = logWidth; }
78 <    void set_RNEMD_exchange_total(RealType et) { exchangeSum_ = et; }
79 <    void set_RNEMD_target_flux(RealType targetFlux) {targetFlux_ = targetFlux;}
83 <    RealType get_RNEMD_exchange_total() { return exchangeSum_; }
72 >    bool inSlabA(Vector3d pos);
73 >    bool inSlabB(Vector3d pos);
74 >    void parseOutputFileFormat(const std::string& format);
75 >    void writeOutputFile();
76 >    void writeReal(int index, unsigned int bin);
77 >    void writeVector(int index, unsigned int bin);
78 >    void writeRealStdDev(int index, unsigned int bin);
79 >    void writeVectorStdDev(int index, unsigned int bin);
80  
81    private:
82  
83 <    enum RNEMDTypeEnum {
84 <      rnemdKineticSwap,
85 <      rnemdKineticScale,
86 <      rnemdPxScale,
87 <      rnemdPyScale,
92 <      rnemdPzScale,
93 <      rnemdPx,
94 <      rnemdPy,
95 <      rnemdPz,
96 <      rnemdUnknown
83 >    enum RNEMDMethod {
84 >      rnemdSwap,
85 >      rnemdNIVS,
86 >      rnemdVSS,
87 >      rnemdUnkownMethod
88      };
89 +    enum RNEMDFluxType {
90 +      rnemdKE,       // translational kinetic energy flux
91 +      rnemdRotKE,    // rotational kinetic energy flux
92 +      rnemdFullKE,   // full kinetic energy flux
93 +      rnemdPx,       // flux of momentum along x axis
94 +      rnemdPy,       // flux of momentum along y axis
95 +      rnemdPz,       // flux of momentum along z axis
96 +      rnemdPvector,  // flux of momentum vector
97 +      rnemdKePx,     // flux of translational KE and x-momentum
98 +      rnemdKePy,     // flux of translational KE and y-momentum
99 +      rnemdKePvector, // full combo platter
100 +      rnemdUnknownFluxType
101 +    };
102 +
103 +    enum OutputFields {
104 +      BEGININDEX = 0,
105 +      Z = BEGININDEX,
106 +      TEMPERATURE,
107 +      VELOCITY,
108 +      DENSITY,
109 +      ENDINDEX
110 +    };
111 +
112 +    struct OutputData {
113 +      string title;
114 +      string units;
115 +      string dataType;
116 +      vector<Accumulator*> accumulator;
117 +    };
118 +
119 +    typedef bitset<ENDINDEX-BEGININDEX> OutputBitSet;
120 +    typedef map<string, OutputFields> OutputMapType;
121      
122      SimInfo* info_;
123 <    RandNumGen* randNumGen_;
124 <    map<string, RNEMDTypeEnum> stringToEnumMap_;
125 <    RNEMDTypeEnum rnemdType_;
123 >
124 >    map<string, RNEMDMethod> stringToMethod_;
125 >    map<string, RNEMDFluxType> stringToFluxType_;
126 >    RNEMDMethod rnemdMethod_;
127 >    RNEMDFluxType rnemdFluxType_;
128      string rnemdObjectSelection_;
129      SelectionEvaluator evaluator_;
130      SelectionManager seleMan_;
131      bool usePeriodicBoundaryConditions_;
132 <    bool output3DTemp_;
133 <    int nBins_; /**< The number of bins to divide the simulation box into.  */
134 <    /*!
135 <      The middle bin for the RNEMD method. midBin_ = nBins_/2;
136 <      Depending on the setting of the flux, this box should contain the minimum energy (temperature)
137 <      within the simulation.
138 <    */
139 <    int midBin_;
140 <    int rnemdLogWidth_; /**< Number of elements to print out in logs */
141 <    RealType zShift_;
132 >    int nBins_;
133 >    RealType slabWidth_;
134 >    RealType slabACenter_;
135 >    RealType slabBCenter_;
136 >
137 >    RealType kineticFlux_;        // target or desired *flux*
138 >    Vector3d momentumFluxVector_; // target or desired *flux*
139 >
140 >    RealType kineticTarget_;     // target or desired one-time exchange energy
141 >    Vector3d momentumTarget_;    // target or desired one-time exchange momentum
142 >
143 >    RealType kineticExchange_;    // actual exchange energy (running total)
144 >    Vector3d momentumExchange_;   // actual exchange momentum (running total)
145 >
146      RealType exchangeTime_;
118 –    RealType targetFlux_;
119 –    RealType exchangeSum_;
120 –    int failTrialCount_;
121 –    int failRootCount_;
122 –    ofstream rnemdLog_;
123 –    // keeps track of what's being averaged
124 –    vector<RealType> valueHist_;
125 –    vector<int> valueCount_, xyzTempCount_;
126 –    // keeps track of the number of degrees of freedom being averaged
127 –    vector<RealType> xTempHist_, yTempHist_, zTempHist_;
128 –    ofstream xTempLog_, yTempLog_, zTempLog_;
129 –  };
147  
148 +    RealType targetJzpz2_;
149 +
150 +    unsigned int trialCount_;
151 +    unsigned int failTrialCount_;
152 +    unsigned int failRootCount_;
153 +
154 +    string rnemdFileName_;
155 +    ofstream rnemdFile_;
156 +
157 +    RealType runTime_, statusTime_;
158 +
159 +    vector<OutputData> data_;
160 +    OutputBitSet outputMask_;
161 +    OutputMapType outputMap_;
162 +    Accumulator* areaAccumulator_;
163 +    bool doRNEMD_;
164 +
165 +  };
166   }
167   #endif //INTEGRATORS_RNEMD_HPP

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