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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 906 by tim, Fri Mar 17 23:20:35 2006 UTC vs.
Revision 979 by chrisfen, Thu May 25 21:40:57 2006 UTC

# Line 101 | Line 101 | Globals::Globals() {
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);
# Line 116 | 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 133 | Line 136 | void Globals::validate() {
136  
137    CheckParameter(ForceField, isNotEmpty());
138    CheckParameter(TargetTemp, isPositive());
139 <  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") );
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 161 | Line 164 | void Globals::validate() {
164    CheckParameter(MinimizerLSMaxIter, isPositive());
165    CheckParameter(ZconsGap, isPositive());
166    CheckParameter(ZconsFixtime, isPositive());
167 <  CheckParameter(ThermodynamicIntegrationLambda, isPositive());
167 >  CheckParameter(ThermodynamicIntegrationLambda, isNonNegative());
168    CheckParameter(ThermodynamicIntegrationK, isPositive());
169    CheckParameter(ForceFieldVariant, isNotEmpty());
170    CheckParameter(ForceFieldFileName, isNotEmpty());
171    CheckParameter(ThermIntDistSpringConst, isPositive());
172    CheckParameter(ThermIntThetaSpringConst, isPositive());
173    CheckParameter(ThermIntOmegaSpringConst, isPositive());
174 <  CheckParameter(SurfaceTension, isPositive());
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"));
# Line 180 | Line 183 | void Globals::validate() {
183    CheckParameter(ThermIntOmegaSpringConst, isPositive());
184    CheckParameter(DampingAlpha,isNonNegative());
185    CheckParameter(SkinThickness, isPositive());
186 <  CheckParameter(Viscosity,isNonNegative());
187 <  CheckParameter(BeadSize,isPositive());
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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