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root/OpenMD/branches/development/src/brains/Stats.cpp
Revision: 1760
Committed: Thu Jun 21 19:26:46 2012 UTC (13 years, 4 months ago) by gezelter
File size: 11705 byte(s)
Log Message: 
Some bugfixes (CholeskyDecomposition), more work on fluctuating charges,
migrating stats stuff into frameData

File Contents

# User Rev Content
1 gezelter 1710 /*
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. Redistributions of source code must retain the above copyright
10     * notice, this list of conditions and the following disclaimer.
11     *
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.
16     *
17     * This software is provided "AS IS," without a warranty of any
18     * kind. All express or implied conditions, representations and
19     * warranties, including any implied warranty of merchantability,
20     * fitness for a particular purpose or non-infringement, are hereby
21     * excluded. The University of Notre Dame and its licensors shall not
22     * be liable for any damages suffered by licensee as a result of
23     * using, modifying or distributing the software or its
24     * derivatives. In no event will the University of Notre Dame or its
25     * licensors be liable for any lost revenue, profit or data, or for
26     * direct, indirect, special, consequential, incidental or punitive
27     * damages, however caused and regardless of the theory of liability,
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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40     * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41     */
42    
43     /**
44     * @file Stats.cpp
45     * @author tlin
46     * @date 11/04/2004
47     * @time 14:26am
48     * @version 1.0
49     */
50    
51     #include "brains/Stats.hpp"
52    
53     namespace OpenMD {
54    
55     bool Stats::isInit_ = false;
56     std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX];
57     std::string Stats::units_[Stats::ENDINDEX - Stats::BEGININDEX];
58     Stats::StatsMapType Stats::statsMap;
59     Stats::Stats() {
60    
61     if (!isInit_) {
62     init();
63     isInit_ = true;
64     }
65    
66     }
67    
68     void Stats::init() {
69    
70     Stats::title_[TIME] = "Time";
71     Stats::title_[TOTAL_ENERGY] = "Total Energy";
72     Stats::title_[POTENTIAL_ENERGY] = "Potential Energy";
73     Stats::title_[KINETIC_ENERGY] = "Kinetic Energy";
74     Stats::title_[TEMPERATURE] = "Temperature";
75     Stats::title_[PRESSURE] = "Pressure";
76     Stats::title_[VOLUME] = "Volume";
77     Stats::title_[HULLVOLUME] = "Hull Volume";
78     Stats::title_[GYRVOLUME] = "Gyrational Volume";
79     Stats::title_[CONSERVED_QUANTITY] = "Conserved Quantity";
80     Stats::title_[TRANSLATIONAL_KINETIC] = "Translational Kinetic";
81     Stats::title_[ROTATIONAL_KINETIC] = "Rotational Kinetic";
82     Stats::title_[LONG_RANGE_POTENTIAL] = "Long Range Potential";
83 gezelter 1760 Stats::title_[VANDERWAALS_POTENTIAL] = "van der Waals Potential";
84     Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential";
85     Stats::title_[METALLIC_POTENTIAL] = "Metallic Potential";
86     Stats::title_[HYDROGENBONDING_POTENTIAL] = "Hydrogen Bonding Potential";
87 gezelter 1710 Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential";
88     Stats::title_[BOND_POTENTIAL] = "Bond Potential";
89     Stats::title_[BEND_POTENTIAL] = "Bend Potential";
90     Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential";
91     Stats::title_[INVERSION_POTENTIAL] = "Inversion Potential";
92 gezelter 1760 Stats::title_[RAW_POTENTIAL] = "Raw Potential";
93     Stats::title_[RESTRAINT_POTENTIAL] = "Restraint Potential";
94 gezelter 1710 Stats::title_[SHADOWH] = "Shadow Hamiltonian";
95     Stats::title_[PRESSURE_TENSOR_XX] = "P_xx";
96     Stats::title_[PRESSURE_TENSOR_XY] = "P_xy";
97     Stats::title_[PRESSURE_TENSOR_XZ] = "P_xz";
98     Stats::title_[PRESSURE_TENSOR_YX] = "P_yx";
99     Stats::title_[PRESSURE_TENSOR_YY] = "P_yy";
100     Stats::title_[PRESSURE_TENSOR_YZ] = "P_yz";
101     Stats::title_[PRESSURE_TENSOR_ZX] = "P_zx";
102     Stats::title_[PRESSURE_TENSOR_ZY] = "P_zy";
103     Stats::title_[PRESSURE_TENSOR_ZZ] = "P_zz";
104     Stats::title_[BOX_DIPOLE_X] = "box dipole x";
105     Stats::title_[BOX_DIPOLE_Y] = "box dipole y";
106     Stats::title_[BOX_DIPOLE_Z] = "box dipole z";
107     Stats::title_[TAGGED_PAIR_DISTANCE] = "Tagged_Pair_Distance";
108     Stats::title_[RNEMD_EXCHANGE_TOTAL] = "RNEMD_exchange_total";
109 gezelter 1723 Stats::title_[THERMAL_HELFANDMOMENT_X] = "Thermal Helfand Moment x";
110     Stats::title_[THERMAL_HELFANDMOMENT_Y] = "Thermal Helfand Moment y";
111     Stats::title_[THERMAL_HELFANDMOMENT_Z] = "Thermal Helfand Moment z";
112     Stats::title_[HEATFLUX_X]= "Heat Flux x component";
113     Stats::title_[HEATFLUX_Y]= "Heat Flux y component";
114     Stats::title_[HEATFLUX_Z]= "Heat Flux z component";
115    
116 gezelter 1710 Stats::units_[TIME] = "fs";
117     Stats::units_[TOTAL_ENERGY] = "kcal/mol";
118     Stats::units_[POTENTIAL_ENERGY] = "kcal/mol";
119     Stats::units_[KINETIC_ENERGY] = "kcal/mol";
120     Stats::units_[TEMPERATURE] = "K";
121     Stats::units_[PRESSURE] = "atm";
122     Stats::units_[VOLUME] = "A^3";
123     Stats::units_[HULLVOLUME] = "A^3";
124     Stats::units_[GYRVOLUME] = "A^3";
125     Stats::units_[CONSERVED_QUANTITY] = "kcal/mol";
126     Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol";
127     Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol";
128     Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol";
129     Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol";
130     Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol";
131 gezelter 1760 Stats::units_[METALLIC_POTENTIAL] = "kcal/mol";
132     Stats::units_[HYDROGENBONDING_POTENTIAL] = "kcal/mol";
133     Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol";
134 gezelter 1710 Stats::units_[BOND_POTENTIAL] = "kcal/mol";
135     Stats::units_[BEND_POTENTIAL] = "kcal/mol";
136     Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol";
137     Stats::units_[INVERSION_POTENTIAL] = "kcal/mol";
138 gezelter 1760 Stats::units_[RAW_POTENTIAL] = "kcal/mol";
139     Stats::units_[RESTRAINT_POTENTIAL] = "kcal/mol";
140 gezelter 1710 Stats::units_[SHADOWH] = "kcal/mol";
141     Stats::units_[PRESSURE_TENSOR_XX] = "amu*fs^-2*Ang^-1";
142     Stats::units_[PRESSURE_TENSOR_XY] = "amu*fs^-2*Ang^-1";
143     Stats::units_[PRESSURE_TENSOR_XZ] = "amu*fs^-2*Ang^-1";
144     Stats::units_[PRESSURE_TENSOR_YX] = "amu*fs^-2*Ang^-1";
145     Stats::units_[PRESSURE_TENSOR_YY] = "amu*fs^-2*Ang^-1";
146     Stats::units_[PRESSURE_TENSOR_YZ] = "amu*fs^-2*Ang^-1";
147     Stats::units_[PRESSURE_TENSOR_ZX] = "amu*fs^-2*Ang^-1";
148     Stats::units_[PRESSURE_TENSOR_ZY] = "amu*fs^-2*Ang^-1";
149     Stats::units_[PRESSURE_TENSOR_ZZ] = "amu*fs^-2*Ang^-1";
150     Stats::units_[BOX_DIPOLE_X] = "C*m";
151     Stats::units_[BOX_DIPOLE_Y] = "C*m";
152     Stats::units_[BOX_DIPOLE_Z] = "C*m";
153     Stats::units_[TAGGED_PAIR_DISTANCE] = "Ang";
154     Stats::units_[RNEMD_EXCHANGE_TOTAL] = "Variable";
155 gezelter 1723 Stats::units_[THERMAL_HELFANDMOMENT_X] = "Ang*kcal/mol";
156     Stats::units_[THERMAL_HELFANDMOMENT_Y] = "Ang*kcal/mol";
157     Stats::units_[THERMAL_HELFANDMOMENT_Z] = "Ang*kcal/mol";
158     Stats::units_[HEATFLUX_X]="amu/fs^3";
159     Stats::units_[HEATFLUX_Y]="amu/fs^3";
160     Stats::units_[HEATFLUX_Z]="amu/fs^3";
161 gezelter 1710
162     Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME));
163     Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY));
164     Stats::statsMap.insert(StatsMapType::value_type("POTENTIAL_ENERGY", POTENTIAL_ENERGY));
165     Stats::statsMap.insert(StatsMapType::value_type("KINETIC_ENERGY", KINETIC_ENERGY));
166     Stats::statsMap.insert(StatsMapType::value_type("TEMPERATURE", TEMPERATURE));
167     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE", PRESSURE));
168     Stats::statsMap.insert(StatsMapType::value_type("VOLUME", VOLUME));
169     Stats::statsMap.insert(StatsMapType::value_type("HULLVOLUME", HULLVOLUME));
170     Stats::statsMap.insert(StatsMapType::value_type("GYRVOLUME", GYRVOLUME));
171     Stats::statsMap.insert(StatsMapType::value_type("CONSERVED_QUANTITY", CONSERVED_QUANTITY));
172     Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC));
173     Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC));
174     Stats::statsMap.insert(StatsMapType::value_type("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL));
175     Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL));
176     Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL));
177 gezelter 1760 Stats::statsMap.insert(StatsMapType::value_type("METALLIC_POTENTIAL", METALLIC_POTENTIAL));
178     Stats::statsMap.insert(StatsMapType::value_type("HYDROGENBONDING_POTENTIAL", HYDROGENBONDING_POTENTIAL));
179     Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL));
180 gezelter 1710 Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL));
181     Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL));
182     Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL));
183     Stats::statsMap.insert(StatsMapType::value_type("INVERSION_POTENTIAL", INVERSION_POTENTIAL));
184 gezelter 1760 Stats::statsMap.insert(StatsMapType::value_type("RAW_POTENTIAL", RAW_POTENTIAL));
185     Stats::statsMap.insert(StatsMapType::value_type("RESTRAINT_POTENTIAL", RESTRAINT_POTENTIAL));
186 gezelter 1710 Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XX", PRESSURE_TENSOR_XX));
187     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XY", PRESSURE_TENSOR_XY));
188     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XZ", PRESSURE_TENSOR_XZ));
189     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YX", PRESSURE_TENSOR_YX));
190     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YY", PRESSURE_TENSOR_YY));
191     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YZ", PRESSURE_TENSOR_YZ));
192     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZX", PRESSURE_TENSOR_ZX));
193     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZY", PRESSURE_TENSOR_ZY));
194     Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZZ", PRESSURE_TENSOR_ZZ));
195     Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_X", BOX_DIPOLE_X));
196     Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Y", BOX_DIPOLE_Y));
197     Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z));
198     Stats::statsMap.insert(StatsMapType::value_type("TAGGED_PAIR_DISTANCE", TAGGED_PAIR_DISTANCE));
199     Stats::statsMap.insert(StatsMapType::value_type("RNEMD_EXCHANGE_TOTAL", RNEMD_EXCHANGE_TOTAL));
200 gezelter 1723 Stats::statsMap.insert(StatsMapType::value_type("SHADOWH", SHADOWH));
201     Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_X",THERMAL_HELFANDMOMENT_X));
202     Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_Y",THERMAL_HELFANDMOMENT_Y));
203     Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_Z",THERMAL_HELFANDMOMENT_Z));
204     Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_X",HEATFLUX_X));
205     Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_Y",HEATFLUX_Y));
206     Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_Z",HEATFLUX_Z));
207 gezelter 1710 }
208    
209     }

Properties

Name Value
svn:eol-style native
svn:executable *