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/* |
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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. 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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* 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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* |
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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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* 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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/** |
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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 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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std::string Stats::units_[Stats::ENDINDEX - Stats::BEGININDEX]; |
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Stats::StatsMapType Stats::statsMap; |
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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_[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_[LONG_RANGE_POTENTIAL] = "Long Range Potential"; |
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Stats::title_[VANDERWAALS_POTENTIAL] = "van der Waals Potential"; |
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Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential"; |
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Stats::title_[METALLIC_POTENTIAL] = "Metallic Potential"; |
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Stats::title_[HYDROGENBONDING_POTENTIAL] = "Hydrogen Bonding Potential"; |
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Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range 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_[INVERSION_POTENTIAL] = "Inversion Potential"; |
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Stats::title_[RAW_POTENTIAL] = "Raw Potential"; |
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Stats::title_[RESTRAINT_POTENTIAL] = "Restraint 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_[PRESSURE_TENSOR_YX] = "P_yx"; |
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Stats::title_[PRESSURE_TENSOR_YY] = "P_yy"; |
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Stats::title_[PRESSURE_TENSOR_YZ] = "P_yz"; |
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Stats::title_[PRESSURE_TENSOR_ZX] = "P_zx"; |
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Stats::title_[PRESSURE_TENSOR_ZY] = "P_zy"; |
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Stats::title_[PRESSURE_TENSOR_ZZ] = "P_zz"; |
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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::title_[THERMAL_HELFANDMOMENT_X] = "Thermal Helfand Moment x"; |
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Stats::title_[THERMAL_HELFANDMOMENT_Y] = "Thermal Helfand Moment y"; |
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Stats::title_[THERMAL_HELFANDMOMENT_Z] = "Thermal Helfand Moment z"; |
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Stats::title_[HEATFLUX_X]= "Heat Flux x component"; |
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Stats::title_[HEATFLUX_Y]= "Heat Flux y component"; |
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Stats::title_[HEATFLUX_Z]= "Heat Flux z component"; |
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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_[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_[LONG_RANGE_POTENTIAL] = "kcal/mol"; |
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Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol"; |
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Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol"; |
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Stats::units_[METALLIC_POTENTIAL] = "kcal/mol"; |
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Stats::units_[HYDROGENBONDING_POTENTIAL] = "kcal/mol"; |
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Stats::units_[SHORT_RANGE_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_[INVERSION_POTENTIAL] = "kcal/mol"; |
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Stats::units_[RAW_POTENTIAL] = "kcal/mol"; |
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Stats::units_[RESTRAINT_POTENTIAL] = "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_[PRESSURE_TENSOR_YX] = "amu*fs^-2*Ang^-1"; |
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Stats::units_[PRESSURE_TENSOR_YY] = "amu*fs^-2*Ang^-1"; |
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Stats::units_[PRESSURE_TENSOR_YZ] = "amu*fs^-2*Ang^-1"; |
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Stats::units_[PRESSURE_TENSOR_ZX] = "amu*fs^-2*Ang^-1"; |
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Stats::units_[PRESSURE_TENSOR_ZY] = "amu*fs^-2*Ang^-1"; |
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Stats::units_[PRESSURE_TENSOR_ZZ] = "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::units_[THERMAL_HELFANDMOMENT_X] = "Ang*kcal/mol"; |
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Stats::units_[THERMAL_HELFANDMOMENT_Y] = "Ang*kcal/mol"; |
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Stats::units_[THERMAL_HELFANDMOMENT_Z] = "Ang*kcal/mol"; |
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Stats::units_[HEATFLUX_X]="amu/fs^3"; |
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Stats::units_[HEATFLUX_Y]="amu/fs^3"; |
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Stats::units_[HEATFLUX_Z]="amu/fs^3"; |
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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("POTENTIAL_ENERGY", POTENTIAL_ENERGY)); |
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Stats::statsMap.insert(StatsMapType::value_type("KINETIC_ENERGY", KINETIC_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("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("METALLIC_POTENTIAL", METALLIC_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("HYDROGENBONDING_POTENTIAL", HYDROGENBONDING_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL)); |
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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("INVERSION_POTENTIAL", INVERSION_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("RAW_POTENTIAL", RAW_POTENTIAL)); |
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Stats::statsMap.insert(StatsMapType::value_type("RESTRAINT_POTENTIAL", RESTRAINT_POTENTIAL)); |
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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("PRESSURE_TENSOR_XY", PRESSURE_TENSOR_XY)); |
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Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XZ", PRESSURE_TENSOR_XZ)); |
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Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YX", PRESSURE_TENSOR_YX)); |
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Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YY", PRESSURE_TENSOR_YY)); |
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Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YZ", PRESSURE_TENSOR_YZ)); |
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Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZX", PRESSURE_TENSOR_ZX)); |
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Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZY", PRESSURE_TENSOR_ZY)); |
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Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZZ", PRESSURE_TENSOR_ZZ)); |
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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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Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_X",THERMAL_HELFANDMOMENT_X)); |
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Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_Y",THERMAL_HELFANDMOMENT_Y)); |
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Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_Z",THERMAL_HELFANDMOMENT_Z)); |
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Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_X",HEATFLUX_X)); |
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Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_Y",HEATFLUX_Y)); |
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Stats::statsMap.insert(StatsMapType::value_type("HEATFLUX_Z",HEATFLUX_Z)); |
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} |
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|
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} |
