--- trunk/src/brains/Stats.cpp 2005/01/12 22:41:40 246 +++ trunk/src/brains/Stats.cpp 2008/09/11 19:40:59 1291 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -39,32 +39,32 @@ * such damages. */ - /** - * @file Stats.cpp - * @author tlin - * @date 11/04/2004 - * @time 14:26am - * @version 1.0 - */ +/** + * @file Stats.cpp + * @author tlin + * @date 11/04/2004 + * @time 14:26am + * @version 1.0 + */ #include "brains/Stats.hpp" namespace oopse { -bool Stats::isInit_ = false; -std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX]; -std::string Stats::units_[Stats::ENDINDEX - Stats::BEGININDEX]; + bool Stats::isInit_ = false; + std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX]; + std::string Stats::units_[Stats::ENDINDEX - Stats::BEGININDEX]; + Stats::StatsMapType Stats::statsMap; + Stats::Stats() { -Stats::Stats() { - if (!isInit_) { - init(); - isInit_ = true; + init(); + isInit_ = true; } -} + } -void Stats::init() { + void Stats::init() { Stats::title_[TIME] = "Time"; Stats::title_[TOTAL_ENERGY] = "Total Energy"; @@ -73,19 +73,35 @@ void Stats::init() { Stats::title_[TEMPERATURE] = "Temperature"; Stats::title_[PRESSURE] = "Pressure"; Stats::title_[VOLUME] = "Volume"; + Stats::title_[HULLVOLUME] = "Hull Volume"; + Stats::title_[GYRVOLUME] = "Gyrational Volume"; Stats::title_[CONSERVED_QUANTITY] = "Conserved Quantity"; Stats::title_[TRANSLATIONAL_KINETIC] = "Translational Kinetic"; Stats::title_[ROTATIONAL_KINETIC] = "Rotational Kinetic"; Stats::title_[LONG_RANGE_POTENTIAL] = "Long Range Potential"; Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential"; Stats::title_[VANDERWAALS_POTENTIAL] = "van der waals Potential"; + Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential"; Stats::title_[BOND_POTENTIAL] = "Bond Potential"; Stats::title_[BEND_POTENTIAL] = "Bend Potential"; Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential"; - Stats::title_[IMPROPER_POTENTIAL] = "Improper Potential"; + Stats::title_[INVERSION_POTENTIAL] = "Inversion Potential"; Stats::title_[VRAW] = "Raw Potential"; Stats::title_[VHARM] = "Harmonic Potential"; - + Stats::title_[PRESSURE_TENSOR_XX] = "P_xx"; + Stats::title_[PRESSURE_TENSOR_XY] = "P_xy"; + Stats::title_[PRESSURE_TENSOR_XZ] = "P_xz"; + Stats::title_[PRESSURE_TENSOR_YX] = "P_yx"; + Stats::title_[PRESSURE_TENSOR_YY] = "P_yy"; + Stats::title_[PRESSURE_TENSOR_YZ] = "P_yz"; + Stats::title_[PRESSURE_TENSOR_ZX] = "P_zx"; + Stats::title_[PRESSURE_TENSOR_ZY] = "P_zy"; + Stats::title_[PRESSURE_TENSOR_ZZ] = "P_zz"; + Stats::title_[BOX_DIPOLE_X] = "box dipole x"; + Stats::title_[BOX_DIPOLE_Y] = "box dipole y"; + Stats::title_[BOX_DIPOLE_Z] = "box dipole z"; + Stats::title_[TAGGED_PAIR_DISTANCE] = "Tagged_Pair_Distance"; + Stats::units_[TIME] = "fs"; Stats::units_[TOTAL_ENERGY] = "kcal/mol"; Stats::units_[POTENTIAL_ENERGY] = "kcal/mol"; @@ -93,18 +109,68 @@ void Stats::init() { Stats::units_[TEMPERATURE] = "K"; Stats::units_[PRESSURE] = "atm"; Stats::units_[VOLUME] = "A^3"; + Stats::units_[HULLVOLUME] = "A^3"; + Stats::units_[GYRVOLUME] = "A^3"; Stats::units_[CONSERVED_QUANTITY] = "kcal/mol"; Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol"; Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol"; Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol"; Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol"; Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol"; + Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol"; Stats::units_[BOND_POTENTIAL] = "kcal/mol"; Stats::units_[BEND_POTENTIAL] = "kcal/mol"; Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol"; - Stats::units_[IMPROPER_POTENTIAL] = "kcal/mol"; + Stats::units_[INVERSION_POTENTIAL] = "kcal/mol"; Stats::units_[VRAW] = "kcal/mol"; Stats::units_[VHARM] = "kcal/mol"; -} + Stats::units_[PRESSURE_TENSOR_XX] = "amu*fs^-2*Ang^-1"; + Stats::units_[PRESSURE_TENSOR_XY] = "amu*fs^-2*Ang^-1"; + Stats::units_[PRESSURE_TENSOR_XZ] = "amu*fs^-2*Ang^-1"; + Stats::units_[PRESSURE_TENSOR_YX] = "amu*fs^-2*Ang^-1"; + Stats::units_[PRESSURE_TENSOR_YY] = "amu*fs^-2*Ang^-1"; + Stats::units_[PRESSURE_TENSOR_YZ] = "amu*fs^-2*Ang^-1"; + Stats::units_[PRESSURE_TENSOR_ZX] = "amu*fs^-2*Ang^-1"; + Stats::units_[PRESSURE_TENSOR_ZY] = "amu*fs^-2*Ang^-1"; + Stats::units_[PRESSURE_TENSOR_ZZ] = "amu*fs^-2*Ang^-1"; + Stats::units_[BOX_DIPOLE_X] = "C*m"; + Stats::units_[BOX_DIPOLE_Y] = "C*m"; + Stats::units_[BOX_DIPOLE_Z] = "C*m"; + Stats::units_[TAGGED_PAIR_DISTANCE] = "Ang"; + Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME)); + Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY)); + Stats::statsMap.insert(StatsMapType::value_type("POTENTIAL_ENERGY", POTENTIAL_ENERGY)); + Stats::statsMap.insert(StatsMapType::value_type("KINETIC_ENERGY", KINETIC_ENERGY)); + Stats::statsMap.insert(StatsMapType::value_type("TEMPERATURE", TEMPERATURE)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE", PRESSURE)); + Stats::statsMap.insert(StatsMapType::value_type("VOLUME", VOLUME)); + Stats::statsMap.insert(StatsMapType::value_type("CONSERVED_QUANTITY", CONSERVED_QUANTITY)); + Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC)); + Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC)); + Stats::statsMap.insert(StatsMapType::value_type("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL)); + Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL)); + Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL)); + Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL)); + Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL)); + Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL)); + Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL)); + Stats::statsMap.insert(StatsMapType::value_type("INVERSION_POTENTIAL", INVERSION_POTENTIAL)); + Stats::statsMap.insert(StatsMapType::value_type("VRAW", VRAW)); + Stats::statsMap.insert(StatsMapType::value_type("VHARM", VHARM)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XX", PRESSURE_TENSOR_XX)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XY", PRESSURE_TENSOR_XY)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_XZ", PRESSURE_TENSOR_XZ)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YX", PRESSURE_TENSOR_YX)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YY", PRESSURE_TENSOR_YY)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_YZ", PRESSURE_TENSOR_YZ)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZX", PRESSURE_TENSOR_ZX)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZY", PRESSURE_TENSOR_ZY)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_ZZ", PRESSURE_TENSOR_ZZ)); + Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_X", BOX_DIPOLE_X)); + Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Y", BOX_DIPOLE_Y)); + Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z)); + Stats::statsMap.insert(StatsMapType::value_type("TAGGED_PAIR_DISTANCE", TAGGED_PAIR_DISTANCE)); + } + }