| 1 |
/* |
| 2 |
* 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 |
/** |
| 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]; |
| 57 |
Stats::StatsMapType Stats::statsMap; |
| 58 |
Stats::Stats() { |
| 59 |
|
| 60 |
if (!isInit_) { |
| 61 |
init(); |
| 62 |
isInit_ = true; |
| 63 |
} |
| 64 |
|
| 65 |
} |
| 66 |
|
| 67 |
void Stats::init() { |
| 68 |
|
| 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 |
Stats::title_[CONSERVED_QUANTITY] = "Conserved Quantity"; |
| 77 |
Stats::title_[TRANSLATIONAL_KINETIC] = "Translational Kinetic"; |
| 78 |
Stats::title_[ROTATIONAL_KINETIC] = "Rotational Kinetic"; |
| 79 |
Stats::title_[LONG_RANGE_POTENTIAL] = "Long Range Potential"; |
| 80 |
Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential"; |
| 81 |
Stats::title_[VANDERWAALS_POTENTIAL] = "van der waals Potential"; |
| 82 |
Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential"; |
| 83 |
Stats::title_[BOND_POTENTIAL] = "Bond Potential"; |
| 84 |
Stats::title_[BEND_POTENTIAL] = "Bend Potential"; |
| 85 |
Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential"; |
| 86 |
Stats::title_[IMPROPER_POTENTIAL] = "Improper Potential"; |
| 87 |
Stats::title_[VRAW] = "Raw Potential"; |
| 88 |
Stats::title_[VHARM] = "Harmonic Potential"; |
| 89 |
Stats::title_[PRESSURE_TENSOR_X] = "pressure tensor x"; |
| 90 |
Stats::title_[PRESSURE_TENSOR_Y] = "pressure tensor y"; |
| 91 |
Stats::title_[PRESSURE_TENSOR_Z] = "pressure tensor z"; |
| 92 |
Stats::title_[BOX_DIPOLE_X] = "box dipole x"; |
| 93 |
Stats::title_[BOX_DIPOLE_Y] = "box dipole y"; |
| 94 |
Stats::title_[BOX_DIPOLE_Z] = "box dipole z"; |
| 95 |
|
| 96 |
Stats::units_[TIME] = "fs"; |
| 97 |
Stats::units_[TOTAL_ENERGY] = "kcal/mol"; |
| 98 |
Stats::units_[POTENTIAL_ENERGY] = "kcal/mol"; |
| 99 |
Stats::units_[KINETIC_ENERGY] = "kcal/mol"; |
| 100 |
Stats::units_[TEMPERATURE] = "K"; |
| 101 |
Stats::units_[PRESSURE] = "atm"; |
| 102 |
Stats::units_[VOLUME] = "A^3"; |
| 103 |
Stats::units_[CONSERVED_QUANTITY] = "kcal/mol"; |
| 104 |
Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol"; |
| 105 |
Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol"; |
| 106 |
Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol"; |
| 107 |
Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol"; |
| 108 |
Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol"; |
| 109 |
Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol"; |
| 110 |
Stats::units_[BOND_POTENTIAL] = "kcal/mol"; |
| 111 |
Stats::units_[BEND_POTENTIAL] = "kcal/mol"; |
| 112 |
Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol"; |
| 113 |
Stats::units_[IMPROPER_POTENTIAL] = "kcal/mol"; |
| 114 |
Stats::units_[VRAW] = "kcal/mol"; |
| 115 |
Stats::units_[VHARM] = "kcal/mol"; |
| 116 |
Stats::units_[PRESSURE_TENSOR_X] = "amu*fs^-2*Ang^-1"; |
| 117 |
Stats::units_[PRESSURE_TENSOR_Y] = "amu*fs^-2*Ang^-1"; |
| 118 |
Stats::units_[PRESSURE_TENSOR_Z] = "amu*fs^-2*Ang^-1"; |
| 119 |
Stats::units_[BOX_DIPOLE_X] = "C*m"; |
| 120 |
Stats::units_[BOX_DIPOLE_Y] = "C*m"; |
| 121 |
Stats::units_[BOX_DIPOLE_Z] = "C*m"; |
| 122 |
|
| 123 |
Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME)); |
| 124 |
Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY)); |
| 125 |
Stats::statsMap.insert(StatsMapType::value_type("POTENTIAL_ENERGY", POTENTIAL_ENERGY)); |
| 126 |
Stats::statsMap.insert(StatsMapType::value_type("KINETIC_ENERGY", KINETIC_ENERGY)); |
| 127 |
Stats::statsMap.insert(StatsMapType::value_type("TEMPERATURE", TEMPERATURE)); |
| 128 |
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE", PRESSURE)); |
| 129 |
Stats::statsMap.insert(StatsMapType::value_type("VOLUME", VOLUME)); |
| 130 |
Stats::statsMap.insert(StatsMapType::value_type("CONSERVED_QUANTITY", CONSERVED_QUANTITY)); |
| 131 |
Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC)); |
| 132 |
Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC)); |
| 133 |
Stats::statsMap.insert(StatsMapType::value_type("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL)); |
| 134 |
Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL)); |
| 135 |
Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL)); |
| 136 |
Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL)); |
| 137 |
Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL)); |
| 138 |
Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL)); |
| 139 |
Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL)); |
| 140 |
Stats::statsMap.insert(StatsMapType::value_type("IMPROPER_POTENTIAL", IMPROPER_POTENTIAL)); |
| 141 |
Stats::statsMap.insert(StatsMapType::value_type("VRAW", VRAW)); |
| 142 |
Stats::statsMap.insert(StatsMapType::value_type("VHARM", VHARM)); |
| 143 |
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_X", PRESSURE_TENSOR_X)); |
| 144 |
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_Y", PRESSURE_TENSOR_Y)); |
| 145 |
Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_Z", PRESSURE_TENSOR_Z)); |
| 146 |
Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_X", BOX_DIPOLE_X)); |
| 147 |
Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Y", BOX_DIPOLE_Y)); |
| 148 |
Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z)); |
| 149 |
} |
| 150 |
|
| 151 |
} |
