--- trunk/src/io/Globals.cpp 2013/07/29 17:55:17 1915 +++ trunk/src/io/Globals.cpp 2014/08/06 19:27:37 2011 @@ -111,6 +111,7 @@ namespace OpenMD { DefineOptionalParameter(MTM_Sigma, "MTM_Sigma"); DefineOptionalParameter(MTM_R, "MTM_R"); DefineOptionalParameter(Alpha, "alpha"); + DefineOptionalParameter(ConstraintTime, "constraintTime"); DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, @@ -145,6 +146,8 @@ namespace OpenMD { "outputElectricField", false); DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges, "outputFluctuatingCharges", false); + DefineOptionalParameterWithDefaultValue(OutputSitePotential, + "outputSitePotential", false); DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); DefineOptionalParameterWithDefaultValue(StatFileFormat, @@ -187,6 +190,9 @@ namespace OpenMD { MemoryUtils::deletePointers(components_); MemoryUtils::deletePointers(zconstraints_); MemoryUtils::deletePointers(restraints_); + delete flucQpars_; + delete rnemdPars_; + delete minimizerPars_; } void Globals::validate() { @@ -198,6 +204,7 @@ 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") ||