--- branches/development/src/brains/Stats.cpp 2012/05/24 20:59:54 1723 +++ branches/development/src/brains/Stats.cpp 2012/06/21 19:26:46 1760 @@ -80,15 +80,17 @@ namespace OpenMD { 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_[VANDERWAALS_POTENTIAL] = "van der Waals Potential"; Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential"; + Stats::title_[METALLIC_POTENTIAL] = "Metallic Potential"; + Stats::title_[HYDROGENBONDING_POTENTIAL] = "Hydrogen Bonding Potential"; + Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential"; Stats::title_[BOND_POTENTIAL] = "Bond Potential"; Stats::title_[BEND_POTENTIAL] = "Bend Potential"; Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential"; Stats::title_[INVERSION_POTENTIAL] = "Inversion Potential"; - Stats::title_[VRAW] = "Raw Potential"; - Stats::title_[VHARM] = "Harmonic Potential"; + Stats::title_[RAW_POTENTIAL] = "Raw Potential"; + Stats::title_[RESTRAINT_POTENTIAL] = "Restraint Potential"; Stats::title_[SHADOWH] = "Shadow Hamiltonian"; Stats::title_[PRESSURE_TENSOR_XX] = "P_xx"; Stats::title_[PRESSURE_TENSOR_XY] = "P_xy"; @@ -124,15 +126,17 @@ namespace OpenMD { 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_[METALLIC_POTENTIAL] = "kcal/mol"; + Stats::units_[HYDROGENBONDING_POTENTIAL] = "kcal/mol"; + Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol"; Stats::units_[BOND_POTENTIAL] = "kcal/mol"; Stats::units_[BEND_POTENTIAL] = "kcal/mol"; Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol"; Stats::units_[INVERSION_POTENTIAL] = "kcal/mol"; - Stats::units_[VRAW] = "kcal/mol"; - Stats::units_[VHARM] = "kcal/mol"; + Stats::units_[RAW_POTENTIAL] = "kcal/mol"; + Stats::units_[RESTRAINT_POTENTIAL] = "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"; @@ -168,15 +172,17 @@ namespace OpenMD { 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("METALLIC_POTENTIAL", METALLIC_POTENTIAL)); + Stats::statsMap.insert(StatsMapType::value_type("HYDROGENBONDING_POTENTIAL", HYDROGENBONDING_POTENTIAL)); + Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_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("RAW_POTENTIAL", RAW_POTENTIAL)); + Stats::statsMap.insert(StatsMapType::value_type("RESTRAINT_POTENTIAL", RESTRAINT_POTENTIAL)); 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));