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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 1050 by chrisfen, Fri Sep 22 22:19:59 2006 UTC

# Line 57 | Line 57 | Globals::Globals() {
57    DefineOptionalParameter(Ensemble, "ensemble");
58    DefineOptionalParameter(Dt, "dt");
59    DefineOptionalParameter(RunTime, "runTime");
60 <  DefineOptionalParameter(InitialConfig, "initialConfig");
60 >  //DefineOptionalParameter(InitialConfig, "initialConfig");
61    DefineOptionalParameter(FinalConfig, "finalConfig");
62    DefineOptionalParameter(SampleTime, "sampleTime");
63    DefineOptionalParameter(ResetTime, "resetTime");
64    DefineOptionalParameter(StatusTime, "statusTime");
65    DefineOptionalParameter(CutoffRadius, "cutoffRadius");
66    DefineOptionalParameter(SwitchingRadius, "switchingRadius");
67 –  DefineOptionalParameter(Dielectric, "dielectric");
67    DefineOptionalParameter(TempSet, "tempSet");
68    DefineOptionalParameter(ThermalTime, "thermalTime");
69    DefineOptionalParameter(TargetPressure, "targetPressure");
# Line 101 | Line 100 | Globals::Globals() {
100    DefineOptionalParameter(HydroPropFile, "HydroPropFile");
101    DefineOptionalParameter(Viscosity, "viscosity");
102    DefineOptionalParameter(BeadSize, "beadSize");
103 +  DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius");
104 +  DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
105    
106    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
107    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
# Line 111 | Line 112 | Globals::Globals() {
112    DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
113    DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
114    DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
115 <  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2);
115 >  DefineOptionalParameter(DampingAlpha, "dampingAlpha");
116 >  DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5);
117    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
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");
126      deprecatedKeywords_.insert("nZconstraints");
127 +    deprecatedKeywords_.insert("initialConfig");
128      
129   }
130  
# Line 133 | Line 138 | void Globals::validate() {
138  
139    CheckParameter(ForceField, isNotEmpty());
140    CheckParameter(TargetTemp, isPositive());
141 <  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") );
141 >  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"));
142    CheckParameter(Dt, isPositive());
143    CheckParameter(RunTime, isPositive());
144 <  CheckParameter(InitialConfig, isNotEmpty());
144 >  //CheckParameter(InitialConfig, isNotEmpty());
145    CheckParameter(FinalConfig, isNotEmpty());
146    CheckParameter(SampleTime, isNonNegative());
147    CheckParameter(ResetTime, isNonNegative());
# Line 145 | Line 150 | void Globals::validate() {
150    CheckParameter(SwitchingRadius, isNonNegative());
151    CheckParameter(Dielectric, isPositive());
152    CheckParameter(ThermalTime,  isNonNegative());
153 <  CheckParameter(TargetPressure,  isPositive());
153 >  //  CheckParameter(TargetPressure,  isPositive());
154    CheckParameter(TauThermostat, isPositive());
155    CheckParameter(TauBarostat, isPositive());
156    CheckParameter(ZconsTime, isPositive());
# Line 161 | Line 166 | void Globals::validate() {
166    CheckParameter(MinimizerLSMaxIter, isPositive());
167    CheckParameter(ZconsGap, isPositive());
168    CheckParameter(ZconsFixtime, isPositive());
169 <  CheckParameter(ThermodynamicIntegrationLambda, isPositive());
169 >  CheckParameter(ThermodynamicIntegrationLambda, isNonNegative());
170    CheckParameter(ThermodynamicIntegrationK, isPositive());
171    CheckParameter(ForceFieldVariant, isNotEmpty());
172    CheckParameter(ForceFieldFileName, isNotEmpty());
173    CheckParameter(ThermIntDistSpringConst, isPositive());
174    CheckParameter(ThermIntThetaSpringConst, isPositive());
175    CheckParameter(ThermIntOmegaSpringConst, isPositive());
176 <  CheckParameter(SurfaceTension, isPositive());
176 >  //  CheckParameter(SurfaceTension, isNonNegative());
177    CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
178    CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
179    CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
# Line 180 | Line 185 | void Globals::validate() {
185    CheckParameter(ThermIntOmegaSpringConst, isPositive());
186    CheckParameter(DampingAlpha,isNonNegative());
187    CheckParameter(SkinThickness, isPositive());
188 <  CheckParameter(Viscosity,isNonNegative());
189 <  CheckParameter(BeadSize,isPositive());
188 >  CheckParameter(Viscosity, isNonNegative());
189 >  CheckParameter(BeadSize, isPositive());
190 >  CheckParameter(FrozenBufferRadius, isPositive());
191 >  CheckParameter(LangevinBufferRadius, isPositive());
192    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
193      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
194          std::ostringstream oss;

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