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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 1306 by chuckv, Thu Oct 16 18:25:36 2008 UTC vs.
Revision 1327 by gezelter, Mon Mar 9 14:03:31 2009 UTC

# Line 110 | Line 110 | Globals::Globals() {
110    DefineOptionalParameter(MTM_Sigma, "MTM_Sigma");
111    DefineOptionalParameter(MTM_R, "MTM_R");
112    
113 +
114    
115    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
116    DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true);
# Line 131 | Line 132 | Globals::Globals() {
132    DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
133    DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false);
134  
135 +  DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false);
136 +  DefineOptionalParameterWithDefaultValue(RNEMD_swapTime, "RNEMD_swapTime", 100.0);
137 +  DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 15);
138 +  DefineOptionalParameterWithDefaultValue(RNEMD_swapType, "RNEMD_swapType", "Kinetic");
139 +  
140 +
141    deprecatedKeywords_.insert("nComponents");
142    deprecatedKeywords_.insert("nZconstraints");
143    deprecatedKeywords_.insert("initialConfig");
# Line 196 | Line 203 | void Globals::validate() {
203    CheckParameter(FrozenBufferRadius, isPositive());
204    CheckParameter(LangevinBufferRadius, isPositive());
205    CheckParameter(NeighborListNeighbors, isPositive());
206 +  CheckParameter(RNEMD_swapTime, isPositive());
207 +  CheckParameter(RNEMD_nBins, isPositive());
208 +  CheckParameter(RNEMD_swapType, isEqualIgnoreCase("Kinetic") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz"));
209  
210    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
211      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {

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