--- trunk/src/io/Globals.cpp 2014/04/14 18:32:51 1981 +++ 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"); @@ -146,6 +153,8 @@ namespace OpenMD { "outputElectricField", false); DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges, "outputFluctuatingCharges", false); + DefineOptionalParameterWithDefaultValue(OutputSitePotential, + "outputSitePotential", false); DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); DefineOptionalParameterWithDefaultValue(StatFileFormat, @@ -156,6 +165,8 @@ namespace OpenMD { false); DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false); + DefineOptionalParameterWithDefaultValue(AccumulateBoxQuadrupole, + "accumulateBoxQuadrupole", false); DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false); DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", @@ -180,6 +191,7 @@ namespace OpenMD { deprecatedKeywords_.insert("minimizerGTol"); deprecatedKeywords_.insert("minimizerLSTol"); deprecatedKeywords_.insert("minimizerLSMaxIter"); + deprecatedKeywords_.insert("electricField"); } @@ -202,6 +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") ||