--- trunk/src/io/Globals.cpp 2013/07/29 17:55:17 1915 +++ trunk/src/io/Globals.cpp 2014/11/03 16:49:03 2034 @@ -91,6 +91,13 @@ namespace OpenMD { DefineOptionalParameter(SurfaceTension, "surfaceTension"); DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); DefineOptionalParameter(ElectricField, "electricField"); + DefineOptionalParameter(UniformField, "uniformField"); + DefineOptionalParameter(UniformGradientStrength, "uniformGradientStrength"); + DefineOptionalParameter(UniformGradientDirection1, "uniformGradientDirection1"); + DefineOptionalParameter(UniformGradientDirection2, "uniformGradientDirection2"); + //DefineOptionalParameter(PeriodicField, "periodicField"); + //DefineOptionalParameter(PeriodicFieldStrength, "periodicFieldStrength"); + DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair"); DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance"); @@ -111,6 +118,7 @@ namespace OpenMD { DefineOptionalParameter(MTM_Sigma, "MTM_Sigma"); DefineOptionalParameter(MTM_R, "MTM_R"); DefineOptionalParameter(Alpha, "alpha"); + DefineOptionalParameter(ConstraintTime, "constraintTime"); DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, @@ -145,6 +153,8 @@ namespace OpenMD { "outputElectricField", false); DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges, "outputFluctuatingCharges", false); + DefineOptionalParameterWithDefaultValue(OutputSitePotential, + "outputSitePotential", false); DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); DefineOptionalParameterWithDefaultValue(StatFileFormat, @@ -155,6 +165,8 @@ namespace OpenMD { false); DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false); + DefineOptionalParameterWithDefaultValue(AccumulateBoxQuadrupole, + "accumulateBoxQuadrupole", false); DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false); DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", @@ -179,6 +191,7 @@ namespace OpenMD { deprecatedKeywords_.insert("minimizerGTol"); deprecatedKeywords_.insert("minimizerLSTol"); deprecatedKeywords_.insert("minimizerLSMaxIter"); + deprecatedKeywords_.insert("electricField"); } @@ -187,6 +200,9 @@ namespace OpenMD { MemoryUtils::deletePointers(components_); MemoryUtils::deletePointers(zconstraints_); MemoryUtils::deletePointers(restraints_); + delete flucQpars_; + delete rnemdPars_; + delete minimizerPars_; } void Globals::validate() { @@ -198,6 +214,7 @@ namespace OpenMD { isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT") || + isEqualIgnoreCase("NPA") || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") ||