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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 "brains/Stats.hpp" |
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namespace oopse { |
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namespace OpenMD { |
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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_[TEMPERATURE] = "Temperature"; |
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Stats::title_[PRESSURE] = "Pressure"; |
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Stats::title_[VOLUME] = "Volume"; |
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Stats::title_[HULLVOLUME] = "Hull Volume"; |
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Stats::title_[GYRVOLUME] = "Gyrational Volume"; |
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Stats::title_[CONSERVED_QUANTITY] = "Conserved Quantity"; |
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Stats::title_[TRANSLATIONAL_KINETIC] = "Translational Kinetic"; |
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Stats::title_[ROTATIONAL_KINETIC] = "Rotational Kinetic"; |
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Stats::title_[BOND_POTENTIAL] = "Bond Potential"; |
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Stats::title_[BEND_POTENTIAL] = "Bend Potential"; |
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Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential"; |
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Stats::title_[IMPROPER_POTENTIAL] = "Improper Potential"; |
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Stats::title_[INVERSION_POTENTIAL] = "Inversion Potential"; |
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Stats::title_[VRAW] = "Raw Potential"; |
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Stats::title_[VHARM] = "Harmonic Potential"; |
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Stats::title_[SHADOWH] = "Shadow Hamiltonian"; |
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Stats::title_[PRESSURE_TENSOR_XX] = "P_xx"; |
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Stats::title_[PRESSURE_TENSOR_XY] = "P_xy"; |
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Stats::title_[PRESSURE_TENSOR_XZ] = "P_xz"; |
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Stats::title_[BOX_DIPOLE_X] = "box dipole x"; |
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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_EXCHANGE_TOTAL] = "RNEMD_exchange_total"; |
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Stats::units_[TIME] = "fs"; |
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Stats::units_[TOTAL_ENERGY] = "kcal/mol"; |
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Stats::units_[POTENTIAL_ENERGY] = "kcal/mol"; |
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Stats::units_[TEMPERATURE] = "K"; |
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Stats::units_[PRESSURE] = "atm"; |
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Stats::units_[VOLUME] = "A^3"; |
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Stats::units_[HULLVOLUME] = "A^3"; |
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Stats::units_[GYRVOLUME] = "A^3"; |
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Stats::units_[CONSERVED_QUANTITY] = "kcal/mol"; |
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Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol"; |
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Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol"; |
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Stats::units_[BOND_POTENTIAL] = "kcal/mol"; |
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Stats::units_[BEND_POTENTIAL] = "kcal/mol"; |
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Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol"; |
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Stats::units_[IMPROPER_POTENTIAL] = "kcal/mol"; |
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Stats::units_[INVERSION_POTENTIAL] = "kcal/mol"; |
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Stats::units_[VRAW] = "kcal/mol"; |
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Stats::units_[VHARM] = "kcal/mol"; |
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Stats::units_[SHADOWH] = "kcal/mol"; |
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Stats::units_[PRESSURE_TENSOR_XX] = "amu*fs^-2*Ang^-1"; |
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Stats::units_[PRESSURE_TENSOR_XY] = "amu*fs^-2*Ang^-1"; |
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Stats::units_[PRESSURE_TENSOR_XZ] = "amu*fs^-2*Ang^-1"; |
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Stats::units_[BOX_DIPOLE_X] = "C*m"; |
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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_EXCHANGE_TOTAL] = "Variable"; |
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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("TEMPERATURE", TEMPERATURE)); |
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Stats::statsMap.insert(StatsMapType::value_type("PRESSURE", PRESSURE)); |
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Stats::statsMap.insert(StatsMapType::value_type("VOLUME", VOLUME)); |
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Stats::statsMap.insert(StatsMapType::value_type("HULLVOLUME", HULLVOLUME)); |
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Stats::statsMap.insert(StatsMapType::value_type("GYRVOLUME", GYRVOLUME)); |
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Stats::statsMap.insert(StatsMapType::value_type("CONSERVED_QUANTITY", CONSERVED_QUANTITY)); |
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Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC)); |
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Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC)); |
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Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("IMPROPER_POTENTIAL", IMPROPER_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("INVERSION_POTENTIAL", INVERSION_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("VRAW", VRAW)); |
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Stats::statsMap.insert(StatsMapType::value_type("VHARM", VHARM)); |
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Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XX", PRESSURE_TENSOR_XX)); |
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Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_X", BOX_DIPOLE_X)); |
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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)); |
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Stats::statsMap.insert(StatsMapType::value_type("RNEMD_EXCHANGE_TOTAL", RNEMD_EXCHANGE_TOTAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("SHADOWH", SHADOWH)); |
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} |
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} |
