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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 1078 by gezelter, Wed Oct 18 21:58:48 2006 UTC vs.
Revision 1306 by chuckv, Thu Oct 16 18:25:36 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 100 | Line 102 | Globals::Globals() {
102    DefineOptionalParameter(BeadSize, "beadSize");
103    DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius");
104    DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
105 +  DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors");
106 +  DefineOptionalParameter(UseMultipleTemperatureMethod, "useMultipleTemperatureMethod");
107 +  DefineOptionalParameter(MTM_Ce, "MTM_Ce");
108 +  DefineOptionalParameter(MTM_G, "MTM_G");
109 +  DefineOptionalParameter(MTM_Io, "MTM_Io");
110 +  DefineOptionalParameter(MTM_Sigma, "MTM_Sigma");
111 +  DefineOptionalParameter(MTM_R, "MTM_R");
112    
113 +  
114    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
115 +  DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true);
116    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
117    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
118    DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);  
# Line 136 | Line 147 | void Globals::validate() {
147  
148    CheckParameter(ForceField, isNotEmpty());
149    CheckParameter(TargetTemp, isPositive());
150 <  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"));
150 >  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"));
151    CheckParameter(Dt, isPositive());
152    CheckParameter(RunTime, isPositive());
153    CheckParameter(FinalConfig, isNotEmpty());
# Line 184 | Line 195 | void Globals::validate() {
195    CheckParameter(BeadSize, isPositive());
196    CheckParameter(FrozenBufferRadius, isPositive());
197    CheckParameter(LangevinBufferRadius, isPositive());
198 +  CheckParameter(NeighborListNeighbors, isPositive());
199 +
200    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
201      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
202          std::ostringstream oss;

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