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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 850 by tim, Thu Jan 12 14:31:33 2006 UTC vs.
Revision 867 by chuckv, Fri Jan 13 21:57:48 2006 UTC

# Line 98 | Line 98 | Globals::Globals() {
98    DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
99    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
100    DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
101 –  DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard");
101    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
102    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
103    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
# Line 130 | Line 129 | void Globals::validate() {
129  
130    CheckParameter(ForceField, isNotEmpty());
131    CheckParameter(TargetTemp, isPositive());
132 <  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") );
132 >  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  );
133    CheckParameter(Dt, isPositive());
134    CheckParameter(RunTime, isPositive());
135    CheckParameter(InitialConfig, isNotEmpty());
# Line 171 | Line 170 | void Globals::validate() {
170    CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
171    CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL"));
172    //CheckParameter(StatFileFormat,);    
174 –  //CheckParameter(MixingRule,);
173    CheckParameter(OrthoBoxTolerance, isPositive());  
174    CheckParameter(ThermIntDistSpringConst, isPositive());
175    CheckParameter(ThermIntThetaSpringConst, isPositive());

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