--- trunk/src/io/Globals.cpp 2008/09/14 01:32:26 1293 +++ trunk/src/io/Globals.cpp 2009/04/02 16:04:52 1331 @@ -103,7 +103,14 @@ 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); DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true); @@ -125,6 +132,13 @@ Globals::Globals() { DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false); DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false); + DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false); + DefineOptionalParameterWithDefaultValue(RNEMD_swapTime, "RNEMD_swapTime", 100.0); + DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 15); + DefineOptionalParameterWithDefaultValue(RNEMD_swapType, "RNEMD_swapType", "Kinetic"); + DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all"); + + deprecatedKeywords_.insert("nComponents"); deprecatedKeywords_.insert("nZconstraints"); deprecatedKeywords_.insert("initialConfig"); @@ -190,6 +204,9 @@ void Globals::validate() { CheckParameter(FrozenBufferRadius, isPositive()); CheckParameter(LangevinBufferRadius, isPositive()); CheckParameter(NeighborListNeighbors, isPositive()); + CheckParameter(RNEMD_swapTime, isPositive()); + CheckParameter(RNEMD_nBins, isPositive()); + CheckParameter(RNEMD_swapType, isEqualIgnoreCase("Kinetic") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz")); for(std::vector::iterator i = components_.begin(); i != components_.end(); ++i) { if (!(*i)->findMoleculeStamp(moleculeStamps_)) {