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root/OpenMD/branches/development/src/io/Globals.cpp
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trunk/src/io/Globals.cpp (file contents), Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
branches/development/src/io/Globals.cpp (file contents), Revision 1629 by gezelter, Wed Sep 14 21:15:17 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 114 | Line 114 | Globals::Globals() {
114    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
115    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
116    DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);  
117 <  DefineOptionalParameterWithDefaultValue(ElectrostaticSummationMethod, "electrostaticSummationMethod", "SHIFTED_FORCE");
117 >  DefineOptionalParameterWithDefaultValue(CutoffMethod, "cutoffMethod", "SHIFTED_FORCE");
118    DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, "electrostaticScreeningMethod", "DAMPED");
119 <  DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5);
119 >  DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 80.0);
120    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
121    DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
122 +  DefineOptionalParameterWithDefaultValue(OutputParticlePotential, "outputParticlePotential", 0);
123    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
124    DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
125    DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
# Line 131 | Line 132 | Globals::Globals() {
132    DefineOptionalParameterWithDefaultValue(RNEMD_exchangeType, "RNEMD_exchangeType", "KineticScale");
133    DefineOptionalParameterWithDefaultValue(RNEMD_targetFlux, "RNEMD_targetFlux", 0.0);
134    DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
135 +  DefineOptionalParameterWithDefaultValue(RNEMD_binShift, "RNEMD_binShift", false);
136 +  DefineOptionalParameterWithDefaultValue(RNEMD_outputDimensionalTemperature, "RNEMD_outputDimensionalTemperature", false);
137    DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false);
138    DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
139    DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false);
140    DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex");
141  
142  
143 +
144    deprecatedKeywords_.insert("nComponents");
145    deprecatedKeywords_.insert("nZconstraints");
146    deprecatedKeywords_.insert("initialConfig");
# Line 159 | Line 163 | void Globals::validate() {
163  
164    CheckParameter(ForceField, isNotEmpty());
165    CheckParameter(TargetTemp, isPositive());
166 <  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("SMIPD"));
166 >  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("LANGEVINHULL") || isEqualIgnoreCase("LHULL") || isEqualIgnoreCase("SMIPD"));
167    CheckParameter(Dt, isPositive());
168    CheckParameter(RunTime, isPositive());
169    CheckParameter(FinalConfig, isNotEmpty());
# 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("NONE") || 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 205 | Line 209 | void Globals::validate() {
209    CheckParameter(RNEMD_exchangeTime, isPositive());
210    CheckParameter(RNEMD_nBins, isPositive() && isEven());
211    CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
208 –  CheckParameter(RNEMD_targetFlux, isNonNegative());
212    CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
213    CheckParameter(Alpha, isPositive());
214  
# Line 218 | Line 221 | void Globals::validate() {
221      }
222    }
223   }
224 <  
224 >
225   bool Globals::addComponent(Component* comp) {
226      components_.push_back(comp);
227      return true;

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