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root/group/trunk/OOPSE-4/src/brains/Stats.cpp
Revision: 3487
Committed: Fri Mar 13 20:26:32 2009 UTC (15 years, 3 months ago) by gezelter
File size: 9531 byte(s)
Log Message:
adding support for RNEMD

File Contents

# User Rev Content
1 gezelter 2204 /*
2 gezelter 1930 * Copyright (c) 2005 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
19     * notice, this list of conditions and the following disclaimer.
20     *
21     * 3. Redistributions in binary form must reproduce the above copyright
22     * notice, this list of conditions and the following disclaimer in the
23     * documentation and/or other materials provided with the
24     * distribution.
25     *
26     * This software is provided "AS IS," without a warranty of any
27     * kind. All express or implied conditions, representations and
28     * warranties, including any implied warranty of merchantability,
29     * fitness for a particular purpose or non-infringement, are hereby
30     * excluded. The University of Notre Dame and its licensors shall not
31     * be liable for any damages suffered by licensee as a result of
32     * using, modifying or distributing the software or its
33     * derivatives. In no event will the University of Notre Dame or its
34     * licensors be liable for any lost revenue, profit or data, or for
35     * direct, indirect, special, consequential, incidental or punitive
36     * damages, however caused and regardless of the theory of liability,
37     * arising out of the use of or inability to use software, even if the
38     * University of Notre Dame has been advised of the possibility of
39     * such damages.
40     */
41    
42 gezelter 2204 /**
43     * @file Stats.cpp
44     * @author tlin
45     * @date 11/04/2004
46     * @time 14:26am
47     * @version 1.0
48     */
49 gezelter 1930
50     #include "brains/Stats.hpp"
51    
52     namespace oopse {
53    
54 gezelter 2204 bool Stats::isInit_ = false;
55     std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX];
56     std::string Stats::units_[Stats::ENDINDEX - Stats::BEGININDEX];
57 tim 2380 Stats::StatsMapType Stats::statsMap;
58 gezelter 2204 Stats::Stats() {
59 gezelter 1930
60     if (!isInit_) {
61 gezelter 2204 init();
62     isInit_ = true;
63 gezelter 1930 }
64    
65 gezelter 2204 }
66 gezelter 1930
67 gezelter 2204 void Stats::init() {
68 gezelter 1930
69     Stats::title_[TIME] = "Time";
70     Stats::title_[TOTAL_ENERGY] = "Total Energy";
71     Stats::title_[POTENTIAL_ENERGY] = "Potential Energy";
72     Stats::title_[KINETIC_ENERGY] = "Kinetic Energy";
73     Stats::title_[TEMPERATURE] = "Temperature";
74     Stats::title_[PRESSURE] = "Pressure";
75     Stats::title_[VOLUME] = "Volume";
76 chuckv 3155 Stats::title_[HULLVOLUME] = "Hull Volume";
77     Stats::title_[GYRVOLUME] = "Gyrational Volume";
78 gezelter 1930 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 tim 2380 Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential";
85 gezelter 1930 Stats::title_[BOND_POTENTIAL] = "Bond Potential";
86     Stats::title_[BEND_POTENTIAL] = "Bend Potential";
87     Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential";
88 cli2 3430 Stats::title_[INVERSION_POTENTIAL] = "Inversion Potential";
89 gezelter 1930 Stats::title_[VRAW] = "Raw Potential";
90     Stats::title_[VHARM] = "Harmonic Potential";
91 gezelter 3126 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 chrisfen 2917 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 gezelter 3448 Stats::title_[TAGGED_PAIR_DISTANCE] = "Tagged_Pair_Distance";
104    
105 gezelter 1930 Stats::units_[TIME] = "fs";
106     Stats::units_[TOTAL_ENERGY] = "kcal/mol";
107     Stats::units_[POTENTIAL_ENERGY] = "kcal/mol";
108     Stats::units_[KINETIC_ENERGY] = "kcal/mol";
109     Stats::units_[TEMPERATURE] = "K";
110     Stats::units_[PRESSURE] = "atm";
111     Stats::units_[VOLUME] = "A^3";
112 chuckv 3155 Stats::units_[HULLVOLUME] = "A^3";
113     Stats::units_[GYRVOLUME] = "A^3";
114 gezelter 1930 Stats::units_[CONSERVED_QUANTITY] = "kcal/mol";
115     Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol";
116     Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol";
117     Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol";
118     Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol";
119     Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol";
120 tim 2380 Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol";
121 gezelter 1930 Stats::units_[BOND_POTENTIAL] = "kcal/mol";
122     Stats::units_[BEND_POTENTIAL] = "kcal/mol";
123     Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol";
124 cli2 3430 Stats::units_[INVERSION_POTENTIAL] = "kcal/mol";
125 gezelter 1930 Stats::units_[VRAW] = "kcal/mol";
126     Stats::units_[VHARM] = "kcal/mol";
127 gezelter 3126 Stats::units_[PRESSURE_TENSOR_XX] = "amu*fs^-2*Ang^-1";
128     Stats::units_[PRESSURE_TENSOR_XY] = "amu*fs^-2*Ang^-1";
129     Stats::units_[PRESSURE_TENSOR_XZ] = "amu*fs^-2*Ang^-1";
130     Stats::units_[PRESSURE_TENSOR_YX] = "amu*fs^-2*Ang^-1";
131     Stats::units_[PRESSURE_TENSOR_YY] = "amu*fs^-2*Ang^-1";
132     Stats::units_[PRESSURE_TENSOR_YZ] = "amu*fs^-2*Ang^-1";
133     Stats::units_[PRESSURE_TENSOR_ZX] = "amu*fs^-2*Ang^-1";
134     Stats::units_[PRESSURE_TENSOR_ZY] = "amu*fs^-2*Ang^-1";
135     Stats::units_[PRESSURE_TENSOR_ZZ] = "amu*fs^-2*Ang^-1";
136 chrisfen 2917 Stats::units_[BOX_DIPOLE_X] = "C*m";
137     Stats::units_[BOX_DIPOLE_Y] = "C*m";
138     Stats::units_[BOX_DIPOLE_Z] = "C*m";
139 gezelter 3448 Stats::units_[TAGGED_PAIR_DISTANCE] = "Ang";
140 gezelter 3487 Stats::units_[RNEMD_SWAP_TOTAL] = "Variable";
141 tim 2380
142     Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME));
143     Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY));
144     Stats::statsMap.insert(StatsMapType::value_type("POTENTIAL_ENERGY", POTENTIAL_ENERGY));
145     Stats::statsMap.insert(StatsMapType::value_type("KINETIC_ENERGY", KINETIC_ENERGY));
146     Stats::statsMap.insert(StatsMapType::value_type("TEMPERATURE", TEMPERATURE));
147     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE", PRESSURE));
148     Stats::statsMap.insert(StatsMapType::value_type("VOLUME", VOLUME));
149 gezelter 3470 Stats::statsMap.insert(StatsMapType::value_type("HULLVOLUME", HULLVOLUME));
150     Stats::statsMap.insert(StatsMapType::value_type("GYRVOLUME", GYRVOLUME));
151 tim 2380 Stats::statsMap.insert(StatsMapType::value_type("CONSERVED_QUANTITY", CONSERVED_QUANTITY));
152     Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC));
153     Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC));
154     Stats::statsMap.insert(StatsMapType::value_type("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL));
155     Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL));
156     Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL));
157     Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL));
158     Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL));
159     Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL));
160     Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL));
161 cli2 3430 Stats::statsMap.insert(StatsMapType::value_type("INVERSION_POTENTIAL", INVERSION_POTENTIAL));
162 tim 2380 Stats::statsMap.insert(StatsMapType::value_type("VRAW", VRAW));
163     Stats::statsMap.insert(StatsMapType::value_type("VHARM", VHARM));
164 gezelter 3126 Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XX", PRESSURE_TENSOR_XX));
165     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XY", PRESSURE_TENSOR_XY));
166     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XZ", PRESSURE_TENSOR_XZ));
167     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YX", PRESSURE_TENSOR_YX));
168     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YY", PRESSURE_TENSOR_YY));
169     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YZ", PRESSURE_TENSOR_YZ));
170     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZX", PRESSURE_TENSOR_ZX));
171     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZY", PRESSURE_TENSOR_ZY));
172     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZZ", PRESSURE_TENSOR_ZZ));
173 chrisfen 2917 Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_X", BOX_DIPOLE_X));
174     Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Y", BOX_DIPOLE_Y));
175     Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z));
176 gezelter 3448 Stats::statsMap.insert(StatsMapType::value_type("TAGGED_PAIR_DISTANCE", TAGGED_PAIR_DISTANCE));
177 gezelter 3487 Stats::statsMap.insert(StatsMapType::value_type("RNEMD_SWAP_TOTAL", RNEMD_SWAP_TOTAL));
178 gezelter 2204 }
179 gezelter 1930
180     }

Properties

Name Value
svn:executable *