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/* |
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* Copyright (c) 2005 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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* 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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* 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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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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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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|
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/** |
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* @file Stats.cpp |
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* @author tlin |
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* @date 11/04/2004 |
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* @time 14:26am |
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* @version 1.0 |
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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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|
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bool Stats::isInit_ = false; |
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std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX]; |
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std::string Stats::units_[Stats::ENDINDEX - Stats::BEGININDEX]; |
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|
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Stats::Stats() { |
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|
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if (!isInit_) { |
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init(); |
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isInit_ = true; |
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} |
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|
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} |
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|
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void Stats::init() { |
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|
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Stats::title_[TIME] = "Time"; |
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Stats::title_[TOTAL_ENERGY] = "Total Energy"; |
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Stats::title_[POTENTIAL_ENERGY] = "Potential Energy"; |
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Stats::title_[KINETIC_ENERGY] = "Kinetic Energy"; |
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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_[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_[LONG_RANGE_POTENTIAL] = "Long Range Potential"; |
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Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential"; |
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Stats::title_[VANDERWAALS_POTENTIAL] = "van der waals Potential"; |
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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_[VRAW] = "Raw Potential"; |
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Stats::title_[VHARM] = "Harmonic Potential"; |
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Stats::title_[PRESSURE_TENSOR_X] = "presure tensor x"; |
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Stats::title_[PRESSURE_TENSOR_Y] = "presure tensor y"; |
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Stats::title_[PRESSURE_TENSOR_Z] = "presure tensor z"; |
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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_[POTENTIAL_ENERGY] = "kcal/mol"; |
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Stats::units_[KINETIC_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_[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_[LONG_RANGE_POTENTIAL] = "kcal/mol"; |
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Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol"; |
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Stats::units_[VANDERWAALS_POTENTIAL] = "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_[VRAW] = "kcal/mol"; |
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Stats::units_[VHARM] = "kcal/mol"; |
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Stats::units_[PRESSURE_TENSOR_X] = "amu*fs^-2*Ang^-1"; |
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Stats::units_[PRESSURE_TENSOR_Y] = "amu*fs^-2*Ang^-1"; |
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Stats::units_[PRESSURE_TENSOR_Z] = "amu*fs^-2*Ang^-1"; |
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} |
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|
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} |
