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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 1095 by chuckv, Tue Dec 5 00:17:24 2006 UTC vs.
Revision 1293 by chuckv, Sun Sep 14 01:32:26 2008 UTC

# Line 65 | Line 65 | Globals::Globals() {
65    DefineOptionalParameter(SwitchingRadius, "switchingRadius");
66    DefineOptionalParameter(TempSet, "tempSet");
67    DefineOptionalParameter(ThermalTime, "thermalTime");
68 <  DefineOptionalParameter(TargetPressure, "targetPressure");
68 >  DefineOptionalParameter(TargetPressure, "targetPressure");  
69    DefineOptionalParameter(TauThermostat, "tauThermostat");
70    DefineOptionalParameter(TauBarostat, "tauBarostat");
71    DefineOptionalParameter(ZconsTime, "zconsTime");
# Line 93 | Line 93 | Globals::Globals() {
93    DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst");
94    DefineOptionalParameter(SurfaceTension, "surfaceTension");
95    DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
96 +  DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair");
97 +  DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance");
98    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
99    DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
100    DefineOptionalParameter(HydroPropFile, "HydroPropFile");
# Line 101 | Line 103 | Globals::Globals() {
103    DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius");
104    DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
105    DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors");
104 –  DefineOptionalParameter(TempDepViscosityA,"tempDepViscosityA");
105 –  DefineOptionalParameter(TempDepViscosityB,"tempDepViscosityB");
106 –  DefineOptionalParameter(TempDepViscosityC,"tempDepViscosityC");
107 –  DefineOptionalParameter(TempDepViscosityD,"tempDepViscosityD");
108 –
106    
107 +  
108    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
109 +  DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true);
110    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
111    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
112    DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);  
# Line 142 | Line 141 | void Globals::validate() {
141  
142    CheckParameter(ForceField, isNotEmpty());
143    CheckParameter(TargetTemp, isPositive());
144 <  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"));
144 >  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") || isEqualIgnoreCase("SMIPD"));
145    CheckParameter(Dt, isPositive());
146    CheckParameter(RunTime, isPositive());
147    CheckParameter(FinalConfig, isNotEmpty());

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