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* redistribute this software in source and binary code form, provided |
| 7 |
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* that the following conditions are met: |
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* |
| 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 |
< |
* |
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< |
* 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 |
|
* |
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< |
* 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
* 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
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* notice, this list of conditions and the following disclaimer in the |
| 14 |
|
* documentation and/or other materials provided with the |
| 15 |
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* distribution. |
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* arising out of the use of or inability to use software, even if the |
| 29 |
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* University of Notre Dame has been advised of the possibility of |
| 30 |
|
* such damages. |
| 31 |
+ |
* |
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+ |
* 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). |
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*/ |
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|
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/** |
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|
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#include "brains/Stats.hpp" |
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|
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< |
namespace oopse { |
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> |
namespace OpenMD { |
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|
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bool Stats::isInit_ = false; |
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std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX]; |
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Stats::title_[BOX_DIPOLE_Y] = "box dipole y"; |
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Stats::title_[BOX_DIPOLE_Z] = "box dipole z"; |
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Stats::title_[TAGGED_PAIR_DISTANCE] = "Tagged_Pair_Distance"; |
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< |
Stats::title_[RNEMD_SWAP_TOTAL] = "RNEMD_exchange_total"; |
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> |
Stats::title_[RNEMD_EXCHANGE_TOTAL] = "RNEMD_exchange_total"; |
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|
|
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Stats::units_[TIME] = "fs"; |
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Stats::units_[TOTAL_ENERGY] = "kcal/mol"; |
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Stats::units_[BOX_DIPOLE_Y] = "C*m"; |
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Stats::units_[BOX_DIPOLE_Z] = "C*m"; |
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Stats::units_[TAGGED_PAIR_DISTANCE] = "Ang"; |
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< |
Stats::units_[RNEMD_SWAP_TOTAL] = "Variable"; |
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> |
Stats::units_[RNEMD_EXCHANGE_TOTAL] = "Variable"; |
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|
|
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Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME)); |
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Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY)); |
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Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Y", BOX_DIPOLE_Y)); |
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Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z)); |
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|
Stats::statsMap.insert(StatsMapType::value_type("TAGGED_PAIR_DISTANCE", TAGGED_PAIR_DISTANCE)); |
| 178 |
< |
Stats::statsMap.insert(StatsMapType::value_type("RNEMD_SWAP_TOTAL", RNEMD_SWAP_TOTAL)); |
| 178 |
> |
Stats::statsMap.insert(StatsMapType::value_type("RNEMD_EXCHANGE_TOTAL", RNEMD_EXCHANGE_TOTAL)); |
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} |
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|
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} |
