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root/OpenMD/branches/devel_omp/src/io/Globals.cpp
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Comparing:
branches/development/src/io/Globals.cpp (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
branches/devel_omp/src/io/Globals.cpp (file contents), Revision 1599 by mciznick, Fri Jul 29 19:03:36 2011 UTC

# Line 92 | Line 92 | Globals::Globals() {
92    DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
93    DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair");
94    DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance");
95 –  DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
95    DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
96    DefineOptionalParameter(HydroPropFile, "HydroPropFile");
97    DefineOptionalParameter(Viscosity, "viscosity");
# Line 101 | Line 100 | Globals::Globals() {
100    DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
101    DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors");
102    DefineOptionalParameter(UseMultipleTemperatureMethod, "useMultipleTemperatureMethod");
103 +  DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
104    DefineOptionalParameter(MTM_Ce, "MTM_Ce");
105    DefineOptionalParameter(MTM_G, "MTM_G");
106    DefineOptionalParameter(MTM_Io, "MTM_Io");
# Line 108 | Line 108 | Globals::Globals() {
108    DefineOptionalParameter(MTM_R, "MTM_R");
109    DefineOptionalParameter(Alpha, "alpha");
110  
111 +  /* XXX */
112 +  DefineOptionalParameter(NeighborListReorderFreq, "neighborListReorderFreq");
113 +
114    
115    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
116    DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true);
117    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
118    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
119    DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);  
120 <  DefineOptionalParameterWithDefaultValue(ElectrostaticSummationMethod, "electrostaticSummationMethod", "SHIFTED_FORCE");
120 >  DefineOptionalParameterWithDefaultValue(CutoffMethod, "cutoffMethod", "SHIFTED_FORCE");
121    DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, "electrostaticScreeningMethod", "DAMPED");
122 <  DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5);
122 >  DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 80.0);
123    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
124    DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
125    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
# Line 137 | Line 140 | Globals::Globals() {
140    DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex");
141  
142  
143 +
144    deprecatedKeywords_.insert("nComponents");
145    deprecatedKeywords_.insert("nZconstraints");
146    deprecatedKeywords_.insert("initialConfig");
# Line 189 | Line 193 | void Globals::validate() {
193    CheckParameter(ThermodynamicIntegrationK, isPositive());
194    CheckParameter(ForceFieldVariant, isNotEmpty());
195    CheckParameter(ForceFieldFileName, isNotEmpty());
196 <  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
193 <  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
196 >  CheckParameter(CutoffMethod, isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE"));
197    CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
198 +  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
199 +  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
200    CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
196 –  //CheckParameter(StatFileFormat,);    
201    CheckParameter(OrthoBoxTolerance, isPositive());  
202    CheckParameter(DampingAlpha,isNonNegative());
203    CheckParameter(SkinThickness, isPositive());
# Line 207 | Line 211 | void Globals::validate() {
211    CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
212    CheckParameter(RNEMD_targetFlux, isNonNegative());
213    CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
214 <  CheckParameter(Alpha, isPositive());
214 >  CheckParameter(Alpha, isPositive());
215  
216 +  /* XXX */
217 +  CheckParameter(NeighborListReorderFreq, isNonNegative());
218    
219    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
220      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {

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