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root/OpenMD/branches/development/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 849 by chrisfen, Thu Jan 12 04:13:46 2006 UTC vs.
Revision 906 by tim, Fri Mar 17 23:20:35 2006 UTC

# Line 98 | Line 98 | Globals::Globals() {
98    DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
99    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
100    DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
101 <  DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
101 >  DefineOptionalParameter(HydroPropFile, "HydroPropFile");
102 >  DefineOptionalParameter(Viscosity, "viscosity");
103 >  DefineOptionalParameter(BeadSize, "beadSize");
104 >  
105    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
106    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
107    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
# Line 130 | Line 133 | void Globals::validate() {
133  
134    CheckParameter(ForceField, isNotEmpty());
135    CheckParameter(TargetTemp, isPositive());
136 <  CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) ||
134 <                 isEqualIgnoreCase(std::string("NVT")) ||
135 <                 isEqualIgnoreCase(std::string("NPTi")) ||
136 <                 isEqualIgnoreCase(std::string("NPTf")) ||
137 <                 isEqualIgnoreCase(std::string("NPTxyz")) );
136 >  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") );
137    CheckParameter(Dt, isPositive());
138    CheckParameter(RunTime, isPositive());
139    CheckParameter(InitialConfig, isNotEmpty());
# Line 152 | Line 151 | void Globals::validate() {
151    CheckParameter(ZconsTime, isPositive());
152    CheckParameter(ZconsTol, isPositive());
153    CheckParameter(Seed, isPositive());
154 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
156 <                 isEqualIgnoreCase(std::string("CG")));
154 >  CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
155    CheckParameter(MinimizerMaxIter, isPositive());
156    CheckParameter(MinimizerWriteFrq, isPositive());
157    CheckParameter(MinimizerStepSize, isPositive());
# Line 171 | Line 169 | void Globals::validate() {
169    CheckParameter(ThermIntThetaSpringConst, isPositive());
170    CheckParameter(ThermIntOmegaSpringConst, isPositive());
171    CheckParameter(SurfaceTension, isPositive());
172 <  CheckParameter(ElectrostaticSummationMethod,
173 <                 isEqualIgnoreCase(std::string("NONE")) ||
174 <                 isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) ||
175 <                 isEqualIgnoreCase(std::string("SHIFTED_FORCE")) ||
178 <                 isEqualIgnoreCase(std::string("REACTION_FIELD")));
179 <  CheckParameter(ElectrostaticScreeningMethod,
180 <                 isEqualIgnoreCase(std::string("UNDAMPED")) ||
181 <                 isEqualIgnoreCase(std::string("DAMPED")));
182 <  CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) ||
183 <                 isEqualIgnoreCase(std::string("MAX")) ||
184 <                 isEqualIgnoreCase(std::string("TRADITIONAL")));
185 <  CheckParameter(SwitchingFunctionType,
186 <                 isEqualIgnoreCase(std::string("CUBIC")) ||
187 <                 isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL")));
172 >  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
173 >  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
174 >  CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
175 >  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
176    //CheckParameter(StatFileFormat,);    
189 –  //CheckParameter(MixingRule,);
177    CheckParameter(OrthoBoxTolerance, isPositive());  
178    CheckParameter(ThermIntDistSpringConst, isPositive());
179    CheckParameter(ThermIntThetaSpringConst, isPositive());
180    CheckParameter(ThermIntOmegaSpringConst, isPositive());
181    CheckParameter(DampingAlpha,isNonNegative());
182    CheckParameter(SkinThickness, isPositive());
183 <
183 >  CheckParameter(Viscosity,isNonNegative());
184 >  CheckParameter(BeadSize,isPositive());
185    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
186      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
187          std::ostringstream oss;

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