| 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 |
|
|
Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential"; |
| 84 |
|
|
Stats::title_[VANDERWAALS_POTENTIAL] = "van der waals Potential"; |
| 85 |
|
|
Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential"; |
| 86 |
|
|
Stats::title_[BOND_POTENTIAL] = "Bond Potential"; |
| 87 |
|
|
Stats::title_[BEND_POTENTIAL] = "Bend Potential"; |
| 88 |
|
|
Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential"; |
| 89 |
|
|
Stats::title_[INVERSION_POTENTIAL] = "Inversion Potential"; |
| 90 |
|
|
Stats::title_[VRAW] = "Raw Potential"; |
| 91 |
|
|
Stats::title_[VHARM] = "Harmonic Potential"; |
| 92 |
|
|
Stats::title_[SHADOWH] = "Shadow Hamiltonian"; |
| 93 |
|
|
Stats::title_[PRESSURE_TENSOR_XX] = "P_xx"; |
| 94 |
|
|
Stats::title_[PRESSURE_TENSOR_XY] = "P_xy"; |
| 95 |
|
|
Stats::title_[PRESSURE_TENSOR_XZ] = "P_xz"; |
| 96 |
|
|
Stats::title_[PRESSURE_TENSOR_YX] = "P_yx"; |
| 97 |
|
|
Stats::title_[PRESSURE_TENSOR_YY] = "P_yy"; |
| 98 |
|
|
Stats::title_[PRESSURE_TENSOR_YZ] = "P_yz"; |
| 99 |
|
|
Stats::title_[PRESSURE_TENSOR_ZX] = "P_zx"; |
| 100 |
|
|
Stats::title_[PRESSURE_TENSOR_ZY] = "P_zy"; |
| 101 |
|
|
Stats::title_[PRESSURE_TENSOR_ZZ] = "P_zz"; |
| 102 |
|
|
Stats::title_[BOX_DIPOLE_X] = "box dipole x"; |
| 103 |
|
|
Stats::title_[BOX_DIPOLE_Y] = "box dipole y"; |
| 104 |
|
|
Stats::title_[BOX_DIPOLE_Z] = "box dipole z"; |
| 105 |
|
|
Stats::title_[TAGGED_PAIR_DISTANCE] = "Tagged_Pair_Distance"; |
| 106 |
|
|
Stats::title_[RNEMD_EXCHANGE_TOTAL] = "RNEMD_exchange_total"; |
| 107 |
gezelter |
1723 |
Stats::title_[THERMAL_HELFANDMOMENT_X] = "Thermal Helfand Moment x"; |
| 108 |
|
|
Stats::title_[THERMAL_HELFANDMOMENT_Y] = "Thermal Helfand Moment y"; |
| 109 |
|
|
Stats::title_[THERMAL_HELFANDMOMENT_Z] = "Thermal Helfand Moment z"; |
| 110 |
|
|
Stats::title_[HEATFLUX_X]= "Heat Flux x component"; |
| 111 |
|
|
Stats::title_[HEATFLUX_Y]= "Heat Flux y component"; |
| 112 |
|
|
Stats::title_[HEATFLUX_Z]= "Heat Flux z component"; |
| 113 |
|
|
|
| 114 |
gezelter |
1710 |
Stats::units_[TIME] = "fs"; |
| 115 |
|
|
Stats::units_[TOTAL_ENERGY] = "kcal/mol"; |
| 116 |
|
|
Stats::units_[POTENTIAL_ENERGY] = "kcal/mol"; |
| 117 |
|
|
Stats::units_[KINETIC_ENERGY] = "kcal/mol"; |
| 118 |
|
|
Stats::units_[TEMPERATURE] = "K"; |
| 119 |
|
|
Stats::units_[PRESSURE] = "atm"; |
| 120 |
|
|
Stats::units_[VOLUME] = "A^3"; |
| 121 |
|
|
Stats::units_[HULLVOLUME] = "A^3"; |
| 122 |
|
|
Stats::units_[GYRVOLUME] = "A^3"; |
| 123 |
|
|
Stats::units_[CONSERVED_QUANTITY] = "kcal/mol"; |
| 124 |
|
|
Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol"; |
| 125 |
|
|
Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol"; |
| 126 |
|
|
Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol"; |
| 127 |
|
|
Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol"; |
| 128 |
|
|
Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol"; |
| 129 |
|
|
Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol"; |
| 130 |
|
|
Stats::units_[BOND_POTENTIAL] = "kcal/mol"; |
| 131 |
|
|
Stats::units_[BEND_POTENTIAL] = "kcal/mol"; |
| 132 |
|
|
Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol"; |
| 133 |
|
|
Stats::units_[INVERSION_POTENTIAL] = "kcal/mol"; |
| 134 |
|
|
Stats::units_[VRAW] = "kcal/mol"; |
| 135 |
|
|
Stats::units_[VHARM] = "kcal/mol"; |
| 136 |
|
|
Stats::units_[SHADOWH] = "kcal/mol"; |
| 137 |
|
|
Stats::units_[PRESSURE_TENSOR_XX] = "amu*fs^-2*Ang^-1"; |
| 138 |
|
|
Stats::units_[PRESSURE_TENSOR_XY] = "amu*fs^-2*Ang^-1"; |
| 139 |
|
|
Stats::units_[PRESSURE_TENSOR_XZ] = "amu*fs^-2*Ang^-1"; |
| 140 |
|
|
Stats::units_[PRESSURE_TENSOR_YX] = "amu*fs^-2*Ang^-1"; |
| 141 |
|
|
Stats::units_[PRESSURE_TENSOR_YY] = "amu*fs^-2*Ang^-1"; |
| 142 |
|
|
Stats::units_[PRESSURE_TENSOR_YZ] = "amu*fs^-2*Ang^-1"; |
| 143 |
|
|
Stats::units_[PRESSURE_TENSOR_ZX] = "amu*fs^-2*Ang^-1"; |
| 144 |
|
|
Stats::units_[PRESSURE_TENSOR_ZY] = "amu*fs^-2*Ang^-1"; |
| 145 |
|
|
Stats::units_[PRESSURE_TENSOR_ZZ] = "amu*fs^-2*Ang^-1"; |
| 146 |
|
|
Stats::units_[BOX_DIPOLE_X] = "C*m"; |
| 147 |
|
|
Stats::units_[BOX_DIPOLE_Y] = "C*m"; |
| 148 |
|
|
Stats::units_[BOX_DIPOLE_Z] = "C*m"; |
| 149 |
|
|
Stats::units_[TAGGED_PAIR_DISTANCE] = "Ang"; |
| 150 |
|
|
Stats::units_[RNEMD_EXCHANGE_TOTAL] = "Variable"; |
| 151 |
gezelter |
1723 |
Stats::units_[THERMAL_HELFANDMOMENT_X] = "Ang*kcal/mol"; |
| 152 |
|
|
Stats::units_[THERMAL_HELFANDMOMENT_Y] = "Ang*kcal/mol"; |
| 153 |
|
|
Stats::units_[THERMAL_HELFANDMOMENT_Z] = "Ang*kcal/mol"; |
| 154 |
|
|
Stats::units_[HEATFLUX_X]="amu/fs^3"; |
| 155 |
|
|
Stats::units_[HEATFLUX_Y]="amu/fs^3"; |
| 156 |
|
|
Stats::units_[HEATFLUX_Z]="amu/fs^3"; |
| 157 |
gezelter |
1710 |
|
| 158 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME)); |
| 159 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY)); |
| 160 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("POTENTIAL_ENERGY", POTENTIAL_ENERGY)); |
| 161 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("KINETIC_ENERGY", KINETIC_ENERGY)); |
| 162 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("TEMPERATURE", TEMPERATURE)); |
| 163 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE", PRESSURE)); |
| 164 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("VOLUME", VOLUME)); |
| 165 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("HULLVOLUME", HULLVOLUME)); |
| 166 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("GYRVOLUME", GYRVOLUME)); |
| 167 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("CONSERVED_QUANTITY", CONSERVED_QUANTITY)); |
| 168 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC)); |
| 169 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC)); |
| 170 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL)); |
| 171 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL)); |
| 172 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL)); |
| 173 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL)); |
| 174 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL)); |
| 175 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL)); |
| 176 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL)); |
| 177 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("INVERSION_POTENTIAL", INVERSION_POTENTIAL)); |
| 178 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("VRAW", VRAW)); |
| 179 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("VHARM", VHARM)); |
| 180 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XX", PRESSURE_TENSOR_XX)); |
| 181 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XY", PRESSURE_TENSOR_XY)); |
| 182 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XZ", PRESSURE_TENSOR_XZ)); |
| 183 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YX", PRESSURE_TENSOR_YX)); |
| 184 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YY", PRESSURE_TENSOR_YY)); |
| 185 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YZ", PRESSURE_TENSOR_YZ)); |
| 186 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZX", PRESSURE_TENSOR_ZX)); |
| 187 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZY", PRESSURE_TENSOR_ZY)); |
| 188 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZZ", PRESSURE_TENSOR_ZZ)); |
| 189 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_X", BOX_DIPOLE_X)); |
| 190 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Y", BOX_DIPOLE_Y)); |
| 191 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z)); |
| 192 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("TAGGED_PAIR_DISTANCE", TAGGED_PAIR_DISTANCE)); |
| 193 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("RNEMD_EXCHANGE_TOTAL", RNEMD_EXCHANGE_TOTAL)); |
| 194 |
gezelter |
1723 |
Stats::statsMap.insert(StatsMapType::value_type("SHADOWH", SHADOWH)); |
| 195 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_X",THERMAL_HELFANDMOMENT_X)); |
| 196 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_Y",THERMAL_HELFANDMOMENT_Y)); |
| 197 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_Z",THERMAL_HELFANDMOMENT_Z)); |
| 198 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_X",HEATFLUX_X)); |
| 199 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_Y",HEATFLUX_Y)); |
| 200 |
|
|
Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_Z",HEATFLUX_Z)); |
| 201 |
gezelter |
1710 |
} |
| 202 |
|
|
|
| 203 |
|
|
} |
