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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 895 by tim, Mon Mar 13 22:42:40 2006 UTC vs.
Revision 1023 by xsun, Thu Aug 24 17:42:35 2006 UTC

# Line 99 | Line 99 | Globals::Globals() {
99    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
100    DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
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 +  DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false);
123  
124  
125      deprecatedKeywords_.insert("nComponents");
# Line 130 | Line 137 | void Globals::validate() {
137  
138    CheckParameter(ForceField, isNotEmpty());
139    CheckParameter(TargetTemp, isPositive());
140 <  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") );
140 >  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT"));
141    CheckParameter(Dt, isPositive());
142    CheckParameter(RunTime, isPositive());
143    CheckParameter(InitialConfig, isNotEmpty());
# Line 142 | Line 149 | void Globals::validate() {
149    CheckParameter(SwitchingRadius, isNonNegative());
150    CheckParameter(Dielectric, isPositive());
151    CheckParameter(ThermalTime,  isNonNegative());
152 <  CheckParameter(TargetPressure,  isPositive());
152 >  //  CheckParameter(TargetPressure,  isPositive());
153    CheckParameter(TauThermostat, isPositive());
154    CheckParameter(TauBarostat, isPositive());
155    CheckParameter(ZconsTime, isPositive());
# Line 158 | Line 165 | void Globals::validate() {
165    CheckParameter(MinimizerLSMaxIter, isPositive());
166    CheckParameter(ZconsGap, isPositive());
167    CheckParameter(ZconsFixtime, isPositive());
168 <  CheckParameter(ThermodynamicIntegrationLambda, isPositive());
168 >  CheckParameter(ThermodynamicIntegrationLambda, isNonNegative());
169    CheckParameter(ThermodynamicIntegrationK, isPositive());
170    CheckParameter(ForceFieldVariant, isNotEmpty());
171    CheckParameter(ForceFieldFileName, isNotEmpty());
172    CheckParameter(ThermIntDistSpringConst, isPositive());
173    CheckParameter(ThermIntThetaSpringConst, isPositive());
174    CheckParameter(ThermIntOmegaSpringConst, isPositive());
175 <  CheckParameter(SurfaceTension, isPositive());
175 >  //  CheckParameter(SurfaceTension, isNonNegative());
176    CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
177    CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
178    CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
# Line 177 | Line 184 | void Globals::validate() {
184    CheckParameter(ThermIntOmegaSpringConst, isPositive());
185    CheckParameter(DampingAlpha,isNonNegative());
186    CheckParameter(SkinThickness, isPositive());
187 <
187 >  CheckParameter(Viscosity, isNonNegative());
188 >  CheckParameter(BeadSize, isPositive());
189 >  CheckParameter(FrozenBufferRadius, isPositive());
190 >  CheckParameter(LangevinBufferRadius, isPositive());
191    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
192      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
193          std::ostringstream oss;

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