ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/brains/Stats.hpp
(Generate patch)

Comparing trunk/src/brains/Stats.hpp (file contents):
Revision 1638 by chuckv, Fri Sep 23 20:52:24 2011 UTC vs.
Revision 2022 by gezelter, Fri Sep 26 22:22:28 2014 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).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
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   */
42    
43   /**
# Line 52 | 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  
59 –  /**
60 –   * @class Stats Stats.hpp "brains/Stats.hpp"
61 –   */
65    class Stats{
66    public:
67      enum StatsIndex {
# Line 76 | Line 79 | namespace OpenMD {
79        TRANSLATIONAL_KINETIC,
80        ROTATIONAL_KINETIC,
81        LONG_RANGE_POTENTIAL,  
79 –      SHORT_RANGE_POTENTIAL,
82        VANDERWAALS_POTENTIAL,
83 <      ELECTROSTATIC_POTENTIAL,
83 >      ELECTROSTATIC_POTENTIAL,      
84 >      METALLIC_POTENTIAL,
85 >      HYDROGENBONDING_POTENTIAL,
86 >      RECIPROCAL_POTENTIAL,
87 >      SHORT_RANGE_POTENTIAL,
88        BOND_POTENTIAL,
89        BEND_POTENTIAL,
90        DIHEDRAL_POTENTIAL,
91        INVERSION_POTENTIAL,
92 <      VRAW,
93 <      VHARM,
94 <      PRESSURE_TENSOR_XX,
95 <      PRESSURE_TENSOR_XY,
96 <      PRESSURE_TENSOR_XZ,
91 <      PRESSURE_TENSOR_YX,
92 <      PRESSURE_TENSOR_YY,
93 <      PRESSURE_TENSOR_YZ,
94 <      PRESSURE_TENSOR_ZX,
95 <      PRESSURE_TENSOR_ZY,
96 <      PRESSURE_TENSOR_ZZ,
97 <      BOX_DIPOLE_X,
98 <      BOX_DIPOLE_Y,
99 <      BOX_DIPOLE_Z,
92 >      RAW_POTENTIAL,
93 >      RESTRAINT_POTENTIAL,
94 >      PRESSURE_TENSOR,
95 >      SYSTEM_DIPOLE,
96 >      SYSTEM_QUADRUPOLE,
97        TAGGED_PAIR_DISTANCE,
101 –      RNEMD_EXCHANGE_TOTAL,
98        SHADOWH,
99 <      THERMAL_HELFANDMOMENT_X,
100 <      THERMAL_HELFANDMOMENT_Y,
101 <      THERMAL_HELFANDMOMENT_Z,
99 >      HELFANDMOMENT,
100 >      HEATFLUX,  
101 >      ELECTRONIC_TEMPERATURE,
102 >      COM,
103 >      COM_VELOCITY,
104 >      ANGULAR_MOMENTUM,
105        ENDINDEX  //internal use
106      };
107  
108 <    Stats();
109 <    const RealType& operator [](int index) const {
110 <      assert(index >=0 && index < ENDINDEX);
111 <      return data_[index];
112 <    }
108 >    struct StatsData {
109 >      string title;
110 >      string units;
111 >      string dataType;
112 >      BaseAccumulator* accumulator;
113 >    };
114 >    
115 >    typedef bitset<ENDINDEX-BEGININDEX> StatsBitSet;
116 >    typedef map<string, StatsIndex> StatsMapType;
117  
118 <    RealType& operator [](int index){
119 <      assert(index >=0 && index < ENDINDEX);            
120 <      return data_[index];
121 <    }
119 <        
120 <    static std::string getTitle(int index) {
121 <      assert(index >=0 && index < ENDINDEX);
122 <      return title_[index];
123 <    }
118 >    Stats(SimInfo* info);
119 >    virtual ~Stats();
120 >    void parseStatFileFormat(const std::string& format);
121 >    void collectStats();
122  
123 <    static std::string getUnits(int index) {
124 <      assert(index >=0 && index < ENDINDEX);
125 <      return units_[index];
128 <    }
123 >    StatsBitSet  getStatsMask();
124 >    StatsMapType getStatsMap();
125 >    void         setStatsMask(StatsBitSet mask);
126  
127 <    Mat3x3d getTau() {
128 <      return tau_;
129 <    }
133 <        
134 <    void setTau(const Mat3x3d& tau) {
135 <      tau_ = tau;
136 <    }
127 >    string    getTitle(int index);
128 >    string    getUnits(int index);
129 >    string    getDataType(int index);
130  
131 <    typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
132 <    static  StatsMapType statsMap;
133 <  
131 >    int       getIntData(int index);
132 >    RealType  getRealData(int index);
133 >    Vector3d  getVectorData(int index);
134 >    Mat3x3d   getMatrixData(int index);
135 >    
136    private:
137 <    static void init();
138 <    static bool isInit_;
139 <    RealType data_[ENDINDEX - BEGININDEX];
140 <    static std::string title_[ENDINDEX - BEGININDEX];
141 <    static std::string units_[ENDINDEX - BEGININDEX];
142 <    Mat3x3d tau_;
137 >    SimInfo* info_;
138 >    void init();
139 >    bool isInit_;
140 >    vector<StatsData> data_;
141 >    StatsBitSet statsMask_;
142 >    StatsMapType statsMap_;
143    };
149 –
150 –
151 –
144   } //end namespace OpenMD
145   #endif //BRAINS_STATS_HPP

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines