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root/OpenMD/trunk/src/brains/Stats.cpp
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Comparing trunk/src/brains/Stats.cpp (file contents):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1369 by skuang, Mon Oct 19 13:40:11 2009 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 73 | Line 73 | void Stats::init() {
73      Stats::title_[TEMPERATURE] = "Temperature";
74      Stats::title_[PRESSURE] = "Pressure";
75      Stats::title_[VOLUME] = "Volume";
76 +    Stats::title_[HULLVOLUME] = "Hull Volume";
77 +    Stats::title_[GYRVOLUME] = "Gyrational Volume";
78      Stats::title_[CONSERVED_QUANTITY] = "Conserved Quantity";            
79      Stats::title_[TRANSLATIONAL_KINETIC] = "Translational Kinetic";
80      Stats::title_[ROTATIONAL_KINETIC] = "Rotational Kinetic";
81      Stats::title_[LONG_RANGE_POTENTIAL] = "Long Range Potential";
82      Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential";
83      Stats::title_[VANDERWAALS_POTENTIAL] = "van der waals Potential";
84 +    Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential";    
85      Stats::title_[BOND_POTENTIAL] = "Bond Potential";
86      Stats::title_[BEND_POTENTIAL] = "Bend Potential";
87      Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential";
88 <    Stats::title_[IMPROPER_POTENTIAL] = "Improper Potential";
88 >    Stats::title_[INVERSION_POTENTIAL] = "Inversion Potential";
89      Stats::title_[VRAW] = "Raw Potential";
90      Stats::title_[VHARM] = "Harmonic Potential";
91 <
91 >    Stats::title_[PRESSURE_TENSOR_XX] = "P_xx";
92 >    Stats::title_[PRESSURE_TENSOR_XY] = "P_xy";
93 >    Stats::title_[PRESSURE_TENSOR_XZ] = "P_xz";
94 >    Stats::title_[PRESSURE_TENSOR_YX] = "P_yx";
95 >    Stats::title_[PRESSURE_TENSOR_YY] = "P_yy";
96 >    Stats::title_[PRESSURE_TENSOR_YZ] = "P_yz";
97 >    Stats::title_[PRESSURE_TENSOR_ZX] = "P_zx";
98 >    Stats::title_[PRESSURE_TENSOR_ZY] = "P_zy";
99 >    Stats::title_[PRESSURE_TENSOR_ZZ] = "P_zz";
100 >    Stats::title_[BOX_DIPOLE_X] = "box dipole x";
101 >    Stats::title_[BOX_DIPOLE_Y] = "box dipole y";
102 >    Stats::title_[BOX_DIPOLE_Z] = "box dipole z";
103 >    Stats::title_[TAGGED_PAIR_DISTANCE] = "Tagged_Pair_Distance";
104 >    Stats::title_[RNEMD_EXCHANGE_TOTAL] = "RNEMD_exchange_total";
105 >    
106      Stats::units_[TIME] = "fs";
107      Stats::units_[TOTAL_ENERGY] = "kcal/mol";
108      Stats::units_[POTENTIAL_ENERGY] = "kcal/mol";
# Line 93 | Line 110 | void Stats::init() {
110      Stats::units_[TEMPERATURE] = "K";
111      Stats::units_[PRESSURE] = "atm";
112      Stats::units_[VOLUME] = "A^3";
113 +    Stats::units_[HULLVOLUME] = "A^3";
114 +    Stats::units_[GYRVOLUME] = "A^3";
115      Stats::units_[CONSERVED_QUANTITY] = "kcal/mol";            
116      Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol";
117      Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol";
118      Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol";
119      Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol";
120      Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol";
121 +    Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol";
122      Stats::units_[BOND_POTENTIAL] = "kcal/mol";
123      Stats::units_[BEND_POTENTIAL] = "kcal/mol";
124      Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol";
125 <    Stats::units_[IMPROPER_POTENTIAL] = "kcal/mol";
125 >    Stats::units_[INVERSION_POTENTIAL] = "kcal/mol";
126      Stats::units_[VRAW] = "kcal/mol";
127      Stats::units_[VHARM] = "kcal/mol";
128 < }
128 >    Stats::units_[PRESSURE_TENSOR_XX] = "amu*fs^-2*Ang^-1";
129 >    Stats::units_[PRESSURE_TENSOR_XY] = "amu*fs^-2*Ang^-1";
130 >    Stats::units_[PRESSURE_TENSOR_XZ] = "amu*fs^-2*Ang^-1";
131 >    Stats::units_[PRESSURE_TENSOR_YX] = "amu*fs^-2*Ang^-1";
132 >    Stats::units_[PRESSURE_TENSOR_YY] = "amu*fs^-2*Ang^-1";
133 >    Stats::units_[PRESSURE_TENSOR_YZ] = "amu*fs^-2*Ang^-1";
134 >    Stats::units_[PRESSURE_TENSOR_ZX] = "amu*fs^-2*Ang^-1";
135 >    Stats::units_[PRESSURE_TENSOR_ZY] = "amu*fs^-2*Ang^-1";
136 >    Stats::units_[PRESSURE_TENSOR_ZZ] = "amu*fs^-2*Ang^-1";
137 >    Stats::units_[BOX_DIPOLE_X] = "C*m";
138 >    Stats::units_[BOX_DIPOLE_Y] = "C*m";
139 >    Stats::units_[BOX_DIPOLE_Z] = "C*m";
140 >    Stats::units_[TAGGED_PAIR_DISTANCE] = "Ang";
141 >    Stats::units_[RNEMD_EXCHANGE_TOTAL] = "Variable";
142  
143 +    Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME));
144 +    Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY));
145 +    Stats::statsMap.insert(StatsMapType::value_type("POTENTIAL_ENERGY", POTENTIAL_ENERGY));
146 +    Stats::statsMap.insert(StatsMapType::value_type("KINETIC_ENERGY", KINETIC_ENERGY));
147 +    Stats::statsMap.insert(StatsMapType::value_type("TEMPERATURE", TEMPERATURE));
148 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE", PRESSURE));
149 +    Stats::statsMap.insert(StatsMapType::value_type("VOLUME", VOLUME));
150 +    Stats::statsMap.insert(StatsMapType::value_type("HULLVOLUME", HULLVOLUME));
151 +    Stats::statsMap.insert(StatsMapType::value_type("GYRVOLUME", GYRVOLUME));
152 +    Stats::statsMap.insert(StatsMapType::value_type("CONSERVED_QUANTITY", CONSERVED_QUANTITY));
153 +    Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC));
154 +    Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC));
155 +    Stats::statsMap.insert(StatsMapType::value_type("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL));
156 +    Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL));
157 +    Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL));
158 +    Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL));
159 +    Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL));
160 +    Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL));
161 +    Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL));
162 +    Stats::statsMap.insert(StatsMapType::value_type("INVERSION_POTENTIAL", INVERSION_POTENTIAL));
163 +    Stats::statsMap.insert(StatsMapType::value_type("VRAW", VRAW));    
164 +    Stats::statsMap.insert(StatsMapType::value_type("VHARM", VHARM));    
165 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XX", PRESSURE_TENSOR_XX));    
166 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XY", PRESSURE_TENSOR_XY));    
167 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XZ", PRESSURE_TENSOR_XZ));    
168 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YX", PRESSURE_TENSOR_YX));    
169 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YY", PRESSURE_TENSOR_YY));    
170 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YZ", PRESSURE_TENSOR_YZ));    
171 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZX", PRESSURE_TENSOR_ZX));    
172 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZY", PRESSURE_TENSOR_ZY));    
173 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZZ", PRESSURE_TENSOR_ZZ));    
174 +    Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_X", BOX_DIPOLE_X));    
175 +    Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Y", BOX_DIPOLE_Y));    
176 +    Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z));    
177 +    Stats::statsMap.insert(StatsMapType::value_type("TAGGED_PAIR_DISTANCE", TAGGED_PAIR_DISTANCE));    
178 +    Stats::statsMap.insert(StatsMapType::value_type("RNEMD_EXCHANGE_TOTAL", RNEMD_EXCHANGE_TOTAL));    
179 +  }
180 +
181   }

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