--- trunk/src/brains/Stats.cpp 2009/11/25 20:02:06 1390 +++ trunk/src/brains/Stats.cpp 2011/09/23 20:52:24 1638 @@ -1,5 +1,5 @@ /* - * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. + * Copyright (c) 2005, 2009 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a * non-exclusive, royalty free, license to use, modify and @@ -88,6 +88,7 @@ namespace OpenMD { Stats::title_[INVERSION_POTENTIAL] = "Inversion Potential"; Stats::title_[VRAW] = "Raw Potential"; Stats::title_[VHARM] = "Harmonic Potential"; + Stats::title_[SHADOWH] = "Shadow Hamiltonian"; Stats::title_[PRESSURE_TENSOR_XX] = "P_xx"; Stats::title_[PRESSURE_TENSOR_XY] = "P_xy"; Stats::title_[PRESSURE_TENSOR_XZ] = "P_xz"; @@ -102,6 +103,9 @@ namespace OpenMD { Stats::title_[BOX_DIPOLE_Z] = "box dipole z"; Stats::title_[TAGGED_PAIR_DISTANCE] = "Tagged_Pair_Distance"; Stats::title_[RNEMD_EXCHANGE_TOTAL] = "RNEMD_exchange_total"; + Stats::title_[THERMAL_HELFANDMOMENT_X] = "Thermal Helfand Moment x"; + Stats::title_[THERMAL_HELFANDMOMENT_Y] = "Thermal Helfand Moment y"; + Stats::title_[THERMAL_HELFANDMOMENT_Z] = "Thermal Helfand Moment z"; Stats::units_[TIME] = "fs"; Stats::units_[TOTAL_ENERGY] = "kcal/mol"; @@ -125,6 +129,7 @@ namespace OpenMD { Stats::units_[INVERSION_POTENTIAL] = "kcal/mol"; Stats::units_[VRAW] = "kcal/mol"; Stats::units_[VHARM] = "kcal/mol"; + Stats::units_[SHADOWH] = "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"; @@ -139,6 +144,9 @@ namespace OpenMD { Stats::units_[BOX_DIPOLE_Z] = "C*m"; Stats::units_[TAGGED_PAIR_DISTANCE] = "Ang"; Stats::units_[RNEMD_EXCHANGE_TOTAL] = "Variable"; + Stats::units_[THERMAL_HELFANDMOMENT_X] = "Ang*kcal/mol"; + Stats::units_[THERMAL_HELFANDMOMENT_Y] = "Ang*kcal/mol"; + Stats::units_[THERMAL_HELFANDMOMENT_Z] = "Ang*kcal/mol"; Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME)); Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY)); @@ -176,6 +184,10 @@ namespace OpenMD { Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z)); Stats::statsMap.insert(StatsMapType::value_type("TAGGED_PAIR_DISTANCE", TAGGED_PAIR_DISTANCE)); Stats::statsMap.insert(StatsMapType::value_type("RNEMD_EXCHANGE_TOTAL", RNEMD_EXCHANGE_TOTAL)); + Stats::statsMap.insert(StatsMapType::value_type("SHADOWH", SHADOWH)); + Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_X",THERMAL_HELFANDMOMENT_X)); + Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_Y",THERMAL_HELFANDMOMENT_Y)); + Stats::statsMap.insert(StatsMapType::value_type("THERMAL_HELFANDMOMENT_Z",THERMAL_HELFANDMOMENT_Z)); } }