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root/group/trunk/OOPSE-4/src/brains/Stats.cpp
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Comparing trunk/OOPSE-4/src/brains/Stats.cpp (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2380 by tim, Mon Oct 17 23:13:44 2005 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 39 | Line 39
39   * such damages.
40   */
41    
42 < /**
43 <  * @file Stats.cpp
44 <  * @author tlin
45 <  * @date 11/04/2004
46 <  * @time 14:26am
47 <  * @version 1.0
48 <  */
42 > /**
43 > * @file Stats.cpp
44 > * @author tlin
45 > * @date 11/04/2004
46 > * @time 14:26am
47 > * @version 1.0
48 > */
49  
50   #include "brains/Stats.hpp"
51  
52   namespace oopse {
53  
54 < bool Stats::isInit_ = false;
55 < std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX];
56 < std::string Stats::units_[Stats::ENDINDEX - Stats::BEGININDEX];
54 >  bool Stats::isInit_ = false;
55 >  std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX];
56 >  std::string Stats::units_[Stats::ENDINDEX - Stats::BEGININDEX];
57 >  Stats::StatsMapType Stats::statsMap;
58 >  Stats::Stats() {
59  
58 – Stats::Stats() {
59 –
60      if (!isInit_) {
61 <        init();
62 <        isInit_ = true;
61 >      init();
62 >      isInit_ = true;
63      }
64  
65 < }
65 >  }
66  
67 < void Stats::init() {
67 >  void Stats::init() {
68  
69      Stats::title_[TIME] = "Time";
70      Stats::title_[TOTAL_ENERGY] = "Total Energy";
# Line 79 | Line 79 | void Stats::init() {
79      Stats::title_[LONG_RANGE_POTENTIAL] = "Long Range Potential";
80      Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential";
81      Stats::title_[VANDERWAALS_POTENTIAL] = "van der waals Potential";
82 +    Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential";    
83      Stats::title_[BOND_POTENTIAL] = "Bond Potential";
84      Stats::title_[BEND_POTENTIAL] = "Bend Potential";
85      Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential";
86      Stats::title_[IMPROPER_POTENTIAL] = "Improper Potential";
87      Stats::title_[VRAW] = "Raw Potential";
88      Stats::title_[VHARM] = "Harmonic Potential";
89 +    Stats::title_[PRESSURE_TENSOR_X] = "presure tensor x";
90 +    Stats::title_[PRESSURE_TENSOR_Y] = "presure tensor y";
91 +    Stats::title_[PRESSURE_TENSOR_Z] = "presure tensor z";
92  
93      Stats::units_[TIME] = "fs";
94      Stats::units_[TOTAL_ENERGY] = "kcal/mol";
# Line 99 | Line 103 | void Stats::init() {
103      Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol";
104      Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol";
105      Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol";
106 +    Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol";
107      Stats::units_[BOND_POTENTIAL] = "kcal/mol";
108      Stats::units_[BEND_POTENTIAL] = "kcal/mol";
109      Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol";
110      Stats::units_[IMPROPER_POTENTIAL] = "kcal/mol";
111      Stats::units_[VRAW] = "kcal/mol";
112      Stats::units_[VHARM] = "kcal/mol";
113 < }
113 >    Stats::units_[PRESSURE_TENSOR_X] = "amu*fs^-2*Ang^-1";
114 >    Stats::units_[PRESSURE_TENSOR_Y] = "amu*fs^-2*Ang^-1";
115 >    Stats::units_[PRESSURE_TENSOR_Z] = "amu*fs^-2*Ang^-1";
116  
117 +    Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME));
118 +    Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY));
119 +    Stats::statsMap.insert(StatsMapType::value_type("POTENTIAL_ENERGY", POTENTIAL_ENERGY));
120 +    Stats::statsMap.insert(StatsMapType::value_type("KINETIC_ENERGY", KINETIC_ENERGY));
121 +    Stats::statsMap.insert(StatsMapType::value_type("TEMPERATURE", TEMPERATURE));
122 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE", PRESSURE));
123 +    Stats::statsMap.insert(StatsMapType::value_type("VOLUME", VOLUME));
124 +    Stats::statsMap.insert(StatsMapType::value_type("CONSERVED_QUANTITY", CONSERVED_QUANTITY));
125 +    Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC));
126 +    Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC));
127 +    Stats::statsMap.insert(StatsMapType::value_type("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL));
128 +    Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL));
129 +    Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL));
130 +    Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL));
131 +    Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL));
132 +    Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL));
133 +    Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL));
134 +    Stats::statsMap.insert(StatsMapType::value_type("IMPROPER_POTENTIAL", IMPROPER_POTENTIAL));
135 +    Stats::statsMap.insert(StatsMapType::value_type("VRAW", VRAW));    
136 +    Stats::statsMap.insert(StatsMapType::value_type("VHARM", VHARM));    
137 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_X", PRESSURE_TENSOR_X));    
138 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_Y", PRESSURE_TENSOR_Y));    
139 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_Z", PRESSURE_TENSOR_Z));    
140 +  }
141 +
142   }

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