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

Comparing trunk/src/brains/Stats.cpp (file contents):
Revision 541 by tim, Sun May 22 21:05:15 2005 UTC vs.
Revision 1402 by chuckv, Fri Jan 8 17:15:27 2010 UTC

# Line 1 | Line 1
1   /*
2 < * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
2 > * Copyright (c) 2005, 2009 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
5   * non-exclusive, royalty free, license to use, modify and
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
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).                        
40   */
41    
42   /**
# Line 49 | Line 49
49  
50   #include "brains/Stats.hpp"
51  
52 < namespace oopse {
52 > namespace OpenMD {
53  
54    bool Stats::isInit_ = false;
55    std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX];
56    std::string Stats::units_[Stats::ENDINDEX - Stats::BEGININDEX];
57 <
57 >  Stats::StatsMapType Stats::statsMap;
58    Stats::Stats() {
59  
60      if (!isInit_) {
# Line 73 | Line 73 | namespace oopse {
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 <    Stats::title_[PRESSURE_TENSOR_X] = "presure tensor x";
92 <    Stats::title_[PRESSURE_TENSOR_Y] = "presure tensor y";
93 <    Stats::title_[PRESSURE_TENSOR_Z] = "presure tensor z";
91 >    Stats::title_[SHADOWH] = "Shadow Hamiltonian";
92 >    Stats::title_[PRESSURE_TENSOR_XX] = "P_xx";
93 >    Stats::title_[PRESSURE_TENSOR_XY] = "P_xy";
94 >    Stats::title_[PRESSURE_TENSOR_XZ] = "P_xz";
95 >    Stats::title_[PRESSURE_TENSOR_YX] = "P_yx";
96 >    Stats::title_[PRESSURE_TENSOR_YY] = "P_yy";
97 >    Stats::title_[PRESSURE_TENSOR_YZ] = "P_yz";
98 >    Stats::title_[PRESSURE_TENSOR_ZX] = "P_zx";
99 >    Stats::title_[PRESSURE_TENSOR_ZY] = "P_zy";
100 >    Stats::title_[PRESSURE_TENSOR_ZZ] = "P_zz";
101 >    Stats::title_[BOX_DIPOLE_X] = "box dipole x";
102 >    Stats::title_[BOX_DIPOLE_Y] = "box dipole y";
103 >    Stats::title_[BOX_DIPOLE_Z] = "box dipole z";
104 >    Stats::title_[TAGGED_PAIR_DISTANCE] = "Tagged_Pair_Distance";
105 >    Stats::title_[RNEMD_EXCHANGE_TOTAL] = "RNEMD_exchange_total";
106      
92 –
107      Stats::units_[TIME] = "fs";
108      Stats::units_[TOTAL_ENERGY] = "kcal/mol";
109      Stats::units_[POTENTIAL_ENERGY] = "kcal/mol";
# Line 97 | Line 111 | namespace oopse {
111      Stats::units_[TEMPERATURE] = "K";
112      Stats::units_[PRESSURE] = "atm";
113      Stats::units_[VOLUME] = "A^3";
114 +    Stats::units_[HULLVOLUME] = "A^3";
115 +    Stats::units_[GYRVOLUME] = "A^3";
116      Stats::units_[CONSERVED_QUANTITY] = "kcal/mol";            
117      Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol";
118      Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol";
119      Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol";
120      Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol";
121      Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol";
122 +    Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol";
123      Stats::units_[BOND_POTENTIAL] = "kcal/mol";
124      Stats::units_[BEND_POTENTIAL] = "kcal/mol";
125      Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol";
126 <    Stats::units_[IMPROPER_POTENTIAL] = "kcal/mol";
126 >    Stats::units_[INVERSION_POTENTIAL] = "kcal/mol";
127      Stats::units_[VRAW] = "kcal/mol";
128      Stats::units_[VHARM] = "kcal/mol";
129 <    Stats::units_[PRESSURE_TENSOR_X] = "amu*fs^-2*Ang^-1";
130 <    Stats::units_[PRESSURE_TENSOR_Y] = "amu*fs^-2*Ang^-1";
131 <    Stats::units_[PRESSURE_TENSOR_Z] = "amu*fs^-2*Ang^-1";
129 >    Stats::units_[SHADOWH] = "kcal/mol";
130 >    Stats::units_[PRESSURE_TENSOR_XX] = "amu*fs^-2*Ang^-1";
131 >    Stats::units_[PRESSURE_TENSOR_XY] = "amu*fs^-2*Ang^-1";
132 >    Stats::units_[PRESSURE_TENSOR_XZ] = "amu*fs^-2*Ang^-1";
133 >    Stats::units_[PRESSURE_TENSOR_YX] = "amu*fs^-2*Ang^-1";
134 >    Stats::units_[PRESSURE_TENSOR_YY] = "amu*fs^-2*Ang^-1";
135 >    Stats::units_[PRESSURE_TENSOR_YZ] = "amu*fs^-2*Ang^-1";
136 >    Stats::units_[PRESSURE_TENSOR_ZX] = "amu*fs^-2*Ang^-1";
137 >    Stats::units_[PRESSURE_TENSOR_ZY] = "amu*fs^-2*Ang^-1";
138 >    Stats::units_[PRESSURE_TENSOR_ZZ] = "amu*fs^-2*Ang^-1";
139 >    Stats::units_[BOX_DIPOLE_X] = "C*m";
140 >    Stats::units_[BOX_DIPOLE_Y] = "C*m";
141 >    Stats::units_[BOX_DIPOLE_Z] = "C*m";
142 >    Stats::units_[TAGGED_PAIR_DISTANCE] = "Ang";
143 >    Stats::units_[RNEMD_EXCHANGE_TOTAL] = "Variable";
144  
145 +    Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME));
146 +    Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY));
147 +    Stats::statsMap.insert(StatsMapType::value_type("POTENTIAL_ENERGY", POTENTIAL_ENERGY));
148 +    Stats::statsMap.insert(StatsMapType::value_type("KINETIC_ENERGY", KINETIC_ENERGY));
149 +    Stats::statsMap.insert(StatsMapType::value_type("TEMPERATURE", TEMPERATURE));
150 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE", PRESSURE));
151 +    Stats::statsMap.insert(StatsMapType::value_type("VOLUME", VOLUME));
152 +    Stats::statsMap.insert(StatsMapType::value_type("HULLVOLUME", HULLVOLUME));
153 +    Stats::statsMap.insert(StatsMapType::value_type("GYRVOLUME", GYRVOLUME));
154 +    Stats::statsMap.insert(StatsMapType::value_type("CONSERVED_QUANTITY", CONSERVED_QUANTITY));
155 +    Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC));
156 +    Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC));
157 +    Stats::statsMap.insert(StatsMapType::value_type("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL));
158 +    Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL));
159 +    Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL));
160 +    Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL));
161 +    Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL));
162 +    Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL));
163 +    Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL));
164 +    Stats::statsMap.insert(StatsMapType::value_type("INVERSION_POTENTIAL", INVERSION_POTENTIAL));
165 +    Stats::statsMap.insert(StatsMapType::value_type("VRAW", VRAW));    
166 +    Stats::statsMap.insert(StatsMapType::value_type("VHARM", VHARM));    
167 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XX", PRESSURE_TENSOR_XX));    
168 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XY", PRESSURE_TENSOR_XY));    
169 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XZ", PRESSURE_TENSOR_XZ));    
170 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YX", PRESSURE_TENSOR_YX));    
171 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YY", PRESSURE_TENSOR_YY));    
172 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YZ", PRESSURE_TENSOR_YZ));    
173 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZX", PRESSURE_TENSOR_ZX));    
174 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZY", PRESSURE_TENSOR_ZY));    
175 +    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZZ", PRESSURE_TENSOR_ZZ));    
176 +    Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_X", BOX_DIPOLE_X));    
177 +    Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Y", BOX_DIPOLE_Y));    
178 +    Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z));    
179 +    Stats::statsMap.insert(StatsMapType::value_type("TAGGED_PAIR_DISTANCE", TAGGED_PAIR_DISTANCE));    
180 +    Stats::statsMap.insert(StatsMapType::value_type("RNEMD_EXCHANGE_TOTAL", RNEMD_EXCHANGE_TOTAL));    
181 +    Stats::statsMap.insert(StatsMapType::value_type("SHADOWH", SHADOWH));    
182    }
183  
184   }

Diff Legend

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