--- branches/development/src/io/Globals.cpp 2010/07/09 23:08:25 1465 +++ branches/development/src/io/Globals.cpp 2011/08/18 20:18:19 1613 @@ -92,7 +92,6 @@ Globals::Globals() { DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair"); DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance"); - DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); DefineOptionalParameter(HydroPropFile, "HydroPropFile"); DefineOptionalParameter(Viscosity, "viscosity"); @@ -101,6 +100,7 @@ Globals::Globals() { DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius"); DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors"); DefineOptionalParameter(UseMultipleTemperatureMethod, "useMultipleTemperatureMethod"); + DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod"); DefineOptionalParameter(MTM_Ce, "MTM_Ce"); DefineOptionalParameter(MTM_G, "MTM_G"); DefineOptionalParameter(MTM_Io, "MTM_Io"); @@ -114,9 +114,9 @@ Globals::Globals() { DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false); DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false); DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6); - DefineOptionalParameterWithDefaultValue(ElectrostaticSummationMethod, "electrostaticSummationMethod", "SHIFTED_FORCE"); + DefineOptionalParameterWithDefaultValue(CutoffMethod, "cutoffMethod", "SHIFTED_FORCE"); DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, "electrostaticScreeningMethod", "DAMPED"); - DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5); + DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 80.0); DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0); DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); @@ -137,6 +137,7 @@ Globals::Globals() { DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex"); + deprecatedKeywords_.insert("nComponents"); deprecatedKeywords_.insert("nZconstraints"); deprecatedKeywords_.insert("initialConfig"); @@ -189,11 +190,11 @@ void Globals::validate() { CheckParameter(ThermodynamicIntegrationK, isPositive()); CheckParameter(ForceFieldVariant, isNotEmpty()); CheckParameter(ForceFieldFileName, isNotEmpty()); - CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD")); - CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED")); + CheckParameter(CutoffMethod, isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE")); CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL")); + CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD")); + CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED")); CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL")); - //CheckParameter(StatFileFormat,); CheckParameter(OrthoBoxTolerance, isPositive()); CheckParameter(DampingAlpha,isNonNegative()); CheckParameter(SkinThickness, isPositive()); @@ -218,7 +219,7 @@ void Globals::validate() { } } } - + bool Globals::addComponent(Component* comp) { components_.push_back(comp); return true;