--- trunk/src/io/Globals.cpp 2006/08/24 17:42:35 1023 +++ trunk/src/io/Globals.cpp 2006/09/21 18:25:17 1045 @@ -57,7 +57,7 @@ Globals::Globals() { DefineOptionalParameter(Ensemble, "ensemble"); DefineOptionalParameter(Dt, "dt"); DefineOptionalParameter(RunTime, "runTime"); - DefineOptionalParameter(InitialConfig, "initialConfig"); + //DefineOptionalParameter(InitialConfig, "initialConfig"); DefineOptionalParameter(FinalConfig, "finalConfig"); DefineOptionalParameter(SampleTime, "sampleTime"); DefineOptionalParameter(ResetTime, "resetTime"); @@ -113,7 +113,7 @@ Globals::Globals() { DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0); DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5); DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5); - DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2); + DefineOptionalParameter(DampingAlpha, "dampingAlpha"); DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0); DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); @@ -124,6 +124,7 @@ Globals::Globals() { deprecatedKeywords_.insert("nComponents"); deprecatedKeywords_.insert("nZconstraints"); + deprecatedKeywords_.insert("initialConfig"); } @@ -137,10 +138,10 @@ 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")); + 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(Dt, isPositive()); CheckParameter(RunTime, isPositive()); - CheckParameter(InitialConfig, isNotEmpty()); + //CheckParameter(InitialConfig, isNotEmpty()); CheckParameter(FinalConfig, isNotEmpty()); CheckParameter(SampleTime, isNonNegative()); CheckParameter(ResetTime, isNonNegative());