--- trunk/src/io/Globals.cpp 2013/07/29 17:55:17 1915 +++ trunk/src/io/Globals.cpp 2014/04/29 17:32:31 1993 @@ -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() {