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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 945 by gezelter, Tue Apr 25 02:09:01 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 >  DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius");
105 >  DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
106 >  
107    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
108    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
109    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
# Line 113 | Line 118 | Globals::Globals() {
118    DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
119    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
120    DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
121 +  DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
122  
123  
124      deprecatedKeywords_.insert("nComponents");
# Line 130 | Line 136 | void Globals::validate() {
136  
137    CheckParameter(ForceField, isNotEmpty());
138    CheckParameter(TargetTemp, isPositive());
139 <  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")) );
139 >  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT"));
140    CheckParameter(Dt, isPositive());
141    CheckParameter(RunTime, isPositive());
142    CheckParameter(InitialConfig, isNotEmpty());
# Line 152 | Line 154 | void Globals::validate() {
154    CheckParameter(ZconsTime, isPositive());
155    CheckParameter(ZconsTol, isPositive());
156    CheckParameter(Seed, isPositive());
157 <  CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) ||
156 <                 isEqualIgnoreCase(std::string("CG")));
157 >  CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG"));
158    CheckParameter(MinimizerMaxIter, isPositive());
159    CheckParameter(MinimizerWriteFrq, isPositive());
160    CheckParameter(MinimizerStepSize, isPositive());
# Line 170 | Line 171 | void Globals::validate() {
171    CheckParameter(ThermIntDistSpringConst, isPositive());
172    CheckParameter(ThermIntThetaSpringConst, isPositive());
173    CheckParameter(ThermIntOmegaSpringConst, isPositive());
174 <  CheckParameter(SurfaceTension, isPositive());
175 <  CheckParameter(ElectrostaticSummationMethod,
176 <                 isEqualIgnoreCase(std::string("NONE")) ||
177 <                 isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) ||
178 <                 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")));
174 >  CheckParameter(SurfaceTension, isNonNegative());
175 >  CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
176 >  CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
177 >  CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
178 >  CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
179    //CheckParameter(StatFileFormat,);    
189 –  //CheckParameter(MixingRule,);
180    CheckParameter(OrthoBoxTolerance, isPositive());  
181    CheckParameter(ThermIntDistSpringConst, isPositive());
182    CheckParameter(ThermIntThetaSpringConst, isPositive());
183    CheckParameter(ThermIntOmegaSpringConst, isPositive());
184    CheckParameter(DampingAlpha,isNonNegative());
185    CheckParameter(SkinThickness, isPositive());
186 <
186 >  CheckParameter(Viscosity, isNonNegative());
187 >  CheckParameter(BeadSize, isPositive());
188 >  CheckParameter(FrozenBufferRadius, isPositive());
189 >  CheckParameter(LangevinBufferRadius, isPositive());
190    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
191      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
192          std::ostringstream oss;

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