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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* Copyright (c) 2005, 2009 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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/** |
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#include <map> |
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#include "math/SquareMatrix3.hpp" |
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namespace oopse { |
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namespace OpenMD { |
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/** |
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* @class Stats Stats.hpp "brains/Stats.hpp" |
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TEMPERATURE, |
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PRESSURE, |
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VOLUME, |
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HULLVOLUME, |
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GYRVOLUME, |
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CONSERVED_QUANTITY, |
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TRANSLATIONAL_KINETIC, |
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ROTATIONAL_KINETIC, |
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BOND_POTENTIAL, |
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BEND_POTENTIAL, |
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DIHEDRAL_POTENTIAL, |
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IMPROPER_POTENTIAL, |
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INVERSION_POTENTIAL, |
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VRAW, |
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VHARM, |
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PRESSURE_TENSOR_X, |
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PRESSURE_TENSOR_Y, |
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PRESSURE_TENSOR_Z, |
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PRESSURE_TENSOR_XX, |
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PRESSURE_TENSOR_XY, |
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PRESSURE_TENSOR_XZ, |
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PRESSURE_TENSOR_YX, |
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PRESSURE_TENSOR_YY, |
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PRESSURE_TENSOR_YZ, |
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PRESSURE_TENSOR_ZX, |
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PRESSURE_TENSOR_ZY, |
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PRESSURE_TENSOR_ZZ, |
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BOX_DIPOLE_X, |
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BOX_DIPOLE_Y, |
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BOX_DIPOLE_Z, |
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TAGGED_PAIR_DISTANCE, |
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RNEMD_EXCHANGE_TOTAL, |
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SHADOWH, |
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ENDINDEX //internal use |
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}; |
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} //end namespace oopse |
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} //end namespace OpenMD |
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#endif //BRAINS_STATS_HPP |
