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Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC vs.
Revision 1859 by gezelter, Thu Apr 4 19:42:59 2013 UTC

# Line 35 | Line 35
35   *                                                                      
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 53 | Line 53
53  
54   #include <string>
55   #include <map>
56 + #include <bitset>
57  
58   #include "math/SquareMatrix3.hpp"
59 + #include "utils/Accumulator.hpp"
60 + #include "brains/SimInfo.hpp"
61 +
62 + using namespace std;
63   namespace OpenMD {
64  
60 –  /**
61 –   * @class Stats Stats.hpp "brains/Stats.hpp"
62 –   */
65    class Stats{
66    public:
67      enum StatsIndex {
# Line 77 | Line 79 | namespace OpenMD {
79        TRANSLATIONAL_KINETIC,
80        ROTATIONAL_KINETIC,
81        LONG_RANGE_POTENTIAL,  
80 –      SHORT_RANGE_POTENTIAL,
82        VANDERWAALS_POTENTIAL,
83        ELECTROSTATIC_POTENTIAL,
84 +      METALLIC_POTENTIAL,
85 +      HYDROGENBONDING_POTENTIAL,
86 +      SHORT_RANGE_POTENTIAL,
87        BOND_POTENTIAL,
88        BEND_POTENTIAL,
89        DIHEDRAL_POTENTIAL,
90        INVERSION_POTENTIAL,
91 <      VRAW,
92 <      VHARM,
93 <      PRESSURE_TENSOR_XX,
94 <      PRESSURE_TENSOR_XY,
91 <      PRESSURE_TENSOR_XZ,
92 <      PRESSURE_TENSOR_YX,
93 <      PRESSURE_TENSOR_YY,
94 <      PRESSURE_TENSOR_YZ,
95 <      PRESSURE_TENSOR_ZX,
96 <      PRESSURE_TENSOR_ZY,
97 <      PRESSURE_TENSOR_ZZ,
98 <      BOX_DIPOLE_X,
99 <      BOX_DIPOLE_Y,
100 <      BOX_DIPOLE_Z,
91 >      RAW_POTENTIAL,
92 >      RESTRAINT_POTENTIAL,
93 >      PRESSURE_TENSOR,
94 >      SYSTEM_DIPOLE,
95        TAGGED_PAIR_DISTANCE,
102 –      RNEMD_EXCHANGE_TOTAL,
96        SHADOWH,
97 +      HELFANDMOMENT,
98 +      HEATFLUX,  
99 +      ELECTRONIC_TEMPERATURE,
100 +      COM,
101 +      COM_VELOCITY,
102 +      ANGULAR_MOMENTUM,
103        ENDINDEX  //internal use
104      };
105  
106 <    Stats();
107 <    const RealType& operator [](int index) const {
108 <      assert(index >=0 && index < ENDINDEX);
109 <      return data_[index];
110 <    }
106 >    struct StatsData {
107 >      string title;
108 >      string units;
109 >      string dataType;
110 >      BaseAccumulator* accumulator;
111 >    };
112 >    
113 >    typedef bitset<ENDINDEX-BEGININDEX> StatsBitSet;
114 >    typedef map<string, StatsIndex> StatsMapType;
115  
116 <    RealType& operator [](int index){
117 <      assert(index >=0 && index < ENDINDEX);            
118 <      return data_[index];
116 <    }
117 <        
118 <    static std::string getTitle(int index) {
119 <      assert(index >=0 && index < ENDINDEX);
120 <      return title_[index];
121 <    }
116 >    Stats(SimInfo* info);
117 >    void parseStatFileFormat(const std::string& format);
118 >    void collectStats();
119  
120 <    static std::string getUnits(int index) {
121 <      assert(index >=0 && index < ENDINDEX);
122 <      return units_[index];
126 <    }
120 >    StatsBitSet  getStatsMask();
121 >    StatsMapType getStatsMap();
122 >    void         setStatsMask(StatsBitSet mask);
123  
124 <    typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
125 <    static  StatsMapType statsMap;
126 <  
124 >    string    getTitle(int index);
125 >    string    getUnits(int index);
126 >    string    getDataType(int index);
127 >
128 >    int       getIntData(int index);
129 >    RealType  getRealData(int index);
130 >    Vector3d  getVectorData(int index);
131 >    Mat3x3d   getMatrixData(int index);
132 >    
133    private:
134 <    static void init();
135 <    static bool isInit_;
136 <    RealType data_[ENDINDEX - BEGININDEX];
137 <    static std::string title_[ENDINDEX - BEGININDEX];
138 <    static std::string units_[ENDINDEX - BEGININDEX];
134 >    SimInfo* info_;
135 >    void init();
136 >    bool isInit_;
137 >    vector<StatsData> data_;
138 >    StatsBitSet statsMask_;
139 >    StatsMapType statsMap_;
140    };
138 –
139 –
140 –
141   } //end namespace OpenMD
142   #endif //BRAINS_STATS_HPP

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