| 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. |
| 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 |
|
/** |
| 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]; |
| 88 |
|
Stats::title_[INVERSION_POTENTIAL] = "Inversion Potential"; |
| 89 |
|
Stats::title_[VRAW] = "Raw Potential"; |
| 90 |
|
Stats::title_[VHARM] = "Harmonic Potential"; |
| 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"; |
| 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 |
|
|
| 107 |
|
Stats::units_[TIME] = "fs"; |
| 108 |
|
Stats::units_[TOTAL_ENERGY] = "kcal/mol"; |
| 126 |
|
Stats::units_[INVERSION_POTENTIAL] = "kcal/mol"; |
| 127 |
|
Stats::units_[VRAW] = "kcal/mol"; |
| 128 |
|
Stats::units_[VHARM] = "kcal/mol"; |
| 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"; |
| 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)); |
| 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 |
|
} |
