--- trunk/src/brains/Stats.cpp 2005/01/12 22:41:40 246 +++ trunk/src/brains/Stats.cpp 2005/10/17 23:13:44 681 @@ -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"; @@ -79,12 +79,16 @@ void Stats::init() { 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_[VRAW] = "Raw Potential"; Stats::title_[VHARM] = "Harmonic Potential"; + Stats::title_[PRESSURE_TENSOR_X] = "presure tensor x"; + Stats::title_[PRESSURE_TENSOR_Y] = "presure tensor y"; + Stats::title_[PRESSURE_TENSOR_Z] = "presure tensor z"; Stats::units_[TIME] = "fs"; Stats::units_[TOTAL_ENERGY] = "kcal/mol"; @@ -99,12 +103,40 @@ void Stats::init() { 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_[VRAW] = "kcal/mol"; Stats::units_[VHARM] = "kcal/mol"; -} + Stats::units_[PRESSURE_TENSOR_X] = "amu*fs^-2*Ang^-1"; + Stats::units_[PRESSURE_TENSOR_Y] = "amu*fs^-2*Ang^-1"; + Stats::units_[PRESSURE_TENSOR_Z] = "amu*fs^-2*Ang^-1"; + 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("IMPROPER_POTENTIAL", IMPROPER_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_X", PRESSURE_TENSOR_X)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_Y", PRESSURE_TENSOR_Y)); + Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_Z", PRESSURE_TENSOR_Z)); + } + }