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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 1715 by gezelter, Tue May 22 21:55:31 2012 UTC vs.
Revision 1731 by gezelter, Thu May 31 12:25:30 2012 UTC

# Line 91 | Line 91 | Globals::Globals() {
91    DefineOptionalParameter(DampingAlpha, "dampingAlpha");
92    DefineOptionalParameter(SurfaceTension, "surfaceTension");
93    DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
94 +  DefineOptionalParameter(PrintHeatFlux, "printHeatFlux");
95    DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair");
96    DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance");
97    DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
# Line 128 | Line 129 | Globals::Globals() {
129    DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
130    DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false);
131  
131 –  DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false);
132 –  DefineOptionalParameterWithDefaultValue(RNEMD_exchangeTime, "RNEMD_exchangeTime", 100.0);
133 –  DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 16);
134 –  DefineOptionalParameterWithDefaultValue(RNEMD_logWidth, "RNEMD_logWidth", 16);
135 –  DefineOptionalParameterWithDefaultValue(RNEMD_exchangeType, "RNEMD_exchangeType", "KineticScale");
136 –  DefineOptionalParameterWithDefaultValue(RNEMD_targetFlux, "RNEMD_targetFlux", 0.0);
137 –  DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
138 –  DefineOptionalParameterWithDefaultValue(RNEMD_binShift, "RNEMD_binShift", false);
139 –  DefineOptionalParameterWithDefaultValue(RNEMD_outputDimensionalTemperature, "RNEMD_outputDimensionalTemperature", false);
132    DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false);
133    DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
134    DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false);
135    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);
136  
137    deprecatedKeywords_.insert("nComponents");
138    deprecatedKeywords_.insert("nZconstraints");
# Line 213 | Line 199 | void Globals::validate() {
199    CheckParameter(FrozenBufferRadius, isPositive());
200    CheckParameter(LangevinBufferRadius, isPositive());
201    CheckParameter(NeighborListNeighbors, isPositive());
216 –  CheckParameter(RNEMD_exchangeTime, isPositive());
217 –  CheckParameter(RNEMD_nBins, isPositive() && isEven());
218 –  CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
202    CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
203    CheckParameter(Alpha, isPositive());
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());
204    
205    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
206      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
# Line 249 | Line 226 | bool Globals::addRestraintStamp(RestraintStamp* rest)
226      return true;
227   }
228  
229 + bool Globals::addFluctuatingChargeParameters(FluctuatingChargeParameters* fqp) {
230 +  if (flucQpars_ != NULL)
231 +    delete flucQpars_;
232 +    
233 +  flucQpars_ = fqp;
234 +  return true;
235 + }
236 +
237 + bool Globals::addRNEMDParameters(RNEMDParameters* rnemdPars) {
238 +  if (rnemdPars_ != NULL)
239 +    delete rnemdPars_;
240 +    
241 +  rnemdPars_ = rnemdPars;
242 +  return true;
243 + }
244 +
245   bool Globals::addMoleculeStamp(MoleculeStamp* molStamp) {
246      std::string molStampName = molStamp->getName();
247      std::map<std::string, MoleculeStamp*>::iterator i;

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