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root/OpenMD/branches/development/src/io/Globals.cpp
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Comparing branches/development/src/io/Globals.cpp (file contents):
Revision 1714 by gezelter, Sat May 19 18:12:46 2012 UTC vs.
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

# Line 141 | Line 141 | Globals::Globals() {
141    DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
142    DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false);
143    DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex");
144 +  DefineOptionalParameterWithDefaultValue(FlucQPropagator, "flucQ.propagator", "NVT");
145 +  DefineOptionalParameterWithDefaultValue(FlucQFriction, "flucQ.friction", 1600.0);    
146 +  DefineOptionalParameterWithDefaultValue(FlucQTolerance, "flucQ.tolerance", 1.0e-6);    
147 +  DefineOptionalParameterWithDefaultValue(FlucQMaxIterations, "flucQ.maxIterations", 100);    
148 +  DefineOptionalParameterWithDefaultValue(FlucQTargetTemp, "flucQ.targetTemp", 1.0e-6);
149 +  DefineOptionalParameterWithDefaultValue(FlucQtauThermostat, "flucQ.tauThermostat", 10.0);
150  
145 –
146 –
151    deprecatedKeywords_.insert("nComponents");
152    deprecatedKeywords_.insert("nZconstraints");
153    deprecatedKeywords_.insert("initialConfig");
# Line 214 | Line 218 | void Globals::validate() {
218    CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
219    CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
220    CheckParameter(Alpha, isPositive());
221 <
221 >  CheckParameter(FlucQPropagator, isEqualIgnoreCase("NVT") || isEqualIgnoreCase("Langevin") || isEqualIgnoreCase("Minimizer") || isEqualIgnoreCase("Exact") );
222 >  CheckParameter(FlucQFriction, isNonNegative());    
223 >  CheckParameter(FlucQTolerance, isPositive());    
224 >  CheckParameter(FlucQMaxIterations, isPositive());    
225 >  CheckParameter(FlucQTargetTemp,  isNonNegative());
226 >  CheckParameter(FlucQtauThermostat, isPositive());
227    
228    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
229      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {

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