--- trunk/src/io/Globals.cpp	2009/04/02 16:04:52	1331
+++ trunk/src/io/Globals.cpp	2009/07/20 17:50:40	1355
@@ -102,6 +102,8 @@ Globals::Globals() {
   DefineOptionalParameter(BeadSize, "beadSize");
   DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius");
   DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
+  DefineOptionalParameter(ThermalConductivity, "thermalConductivity");
+  DefineOptionalParameter(ThermalLength, "thermalLength");
   DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors");
   DefineOptionalParameter(UseMultipleTemperatureMethod, "useMultipleTemperatureMethod");
   DefineOptionalParameter(MTM_Ce, "MTM_Ce");
@@ -134,9 +136,17 @@ Globals::Globals() {
 
   DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false);
   DefineOptionalParameterWithDefaultValue(RNEMD_swapTime, "RNEMD_swapTime", 100.0);
-  DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 15);
+  DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 16);
   DefineOptionalParameterWithDefaultValue(RNEMD_swapType, "RNEMD_swapType", "Kinetic");
   DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
+  DefineOptionalParameterWithDefaultValue(UseRestraints, "UseRestraints", false);
+  DefineOptionalParameterWithDefaultValue(Restraint_objectSelection, "Restraint_objectSelection", "select all");
+  DefineOptionalParameterWithDefaultValue(Restraint_type, "Restraint_type", "positional");
+  DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
+  DefineOptionalParameterWithDefaultValue(Restraint_DisplacementSpringConstant, "Restraint_DisplacementSpringConstant", 0.0);
+  DefineOptionalParameterWithDefaultValue(Restraint_RollSpringConstant, "Restraint_RollSpringConstant", 0.0);   // phi
+  DefineOptionalParameterWithDefaultValue(Restraint_PitchSpringConstant, "Restraint_PitchSpringConstant", 0.0); // theta
+  DefineOptionalParameterWithDefaultValue(Restraint_YawSpringConstant, "Restraint_YawSpringConstant", 0.0);     // psi
   
 
   deprecatedKeywords_.insert("nComponents");
@@ -200,13 +210,20 @@ void Globals::validate() {
   CheckParameter(DampingAlpha,isNonNegative());
   CheckParameter(SkinThickness, isPositive());
   CheckParameter(Viscosity, isNonNegative());
+  CheckParameter(ThermalConductivity, isNonNegative());
+  CheckParameter(ThermalLength, isNonNegative());
   CheckParameter(BeadSize, isPositive());
   CheckParameter(FrozenBufferRadius, isPositive());
   CheckParameter(LangevinBufferRadius, isPositive());
   CheckParameter(NeighborListNeighbors, isPositive());
   CheckParameter(RNEMD_swapTime, isPositive());
-  CheckParameter(RNEMD_nBins, isPositive());
+  CheckParameter(RNEMD_nBins, isPositive() && isEven());
   CheckParameter(RNEMD_swapType, isEqualIgnoreCase("Kinetic") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz"));
+  CheckParameter(Restraint_DisplacementSpringConstant, isNonNegative());
+  CheckParameter(Restraint_RollSpringConstant, isNonNegative());
+  CheckParameter(Restraint_PitchSpringConstant, isNonNegative());
+  CheckParameter(Restraint_YawSpringConstant, isNonNegative());
+  CheckParameter(Restraint_type, isEqualIgnoreCase("P") || isEqualIgnoreCase("O") || isEqualIgnoreCase("P+O") || isEqualIgnoreCase("RMSD_P") || isEqualIgnoreCase("RMSD_O") || isEqualIgnoreCase("RMSD_P+RMSD_O"));
 
   for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
     if (!(*i)->findMoleculeStamp(moleculeStamps_)) {