--- trunk/src/io/Globals.cpp 2007/07/04 04:47:53 1147 +++ trunk/src/io/Globals.cpp 2008/10/16 18:25:36 1306 @@ -93,6 +93,8 @@ Globals::Globals() { DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst"); DefineOptionalParameter(SurfaceTension, "surfaceTension"); DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); + DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair"); + DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance"); DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); DefineOptionalParameter(HydroPropFile, "HydroPropFile"); @@ -101,6 +103,12 @@ Globals::Globals() { DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius"); DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius"); DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors"); + DefineOptionalParameter(UseMultipleTemperatureMethod, "useMultipleTemperatureMethod"); + DefineOptionalParameter(MTM_Ce, "MTM_Ce"); + DefineOptionalParameter(MTM_G, "MTM_G"); + DefineOptionalParameter(MTM_Io, "MTM_Io"); + DefineOptionalParameter(MTM_Sigma, "MTM_Sigma"); + DefineOptionalParameter(MTM_R, "MTM_R"); DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); @@ -139,7 +147,7 @@ void Globals::validate() { CheckParameter(ForceField, isNotEmpty()); CheckParameter(TargetTemp, isPositive()); - CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT") || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT")); + CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT") || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("SMIPD")); CheckParameter(Dt, isPositive()); CheckParameter(RunTime, isPositive()); CheckParameter(FinalConfig, isNotEmpty());