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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 1558 by kstocke1, Wed May 11 15:25:39 2011 UTC vs.
Revision 1559 by skuang, Wed May 11 17:52:33 2011 UTC

# Line 131 | Line 131 | Globals::Globals() {
131    DefineOptionalParameterWithDefaultValue(RNEMD_exchangeType, "RNEMD_exchangeType", "KineticScale");
132    DefineOptionalParameterWithDefaultValue(RNEMD_targetFlux, "RNEMD_targetFlux", 0.0);
133    DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
134 +  DefineOptionalParameterWithDefaultValue(RNEMD_binShift, "RNEMD_binShift", false);
135 +  DefineOptionalParameterWithDefaultValue(RNEMD_outputDimensionalTemperature, "RNEMD_outputDimensionalTemperature", false);
136    DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false);
137    DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
138    DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false);
# Line 205 | Line 207 | void Globals::validate() {
207    CheckParameter(RNEMD_exchangeTime, isPositive());
208    CheckParameter(RNEMD_nBins, isPositive() && isEven());
209    CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
210 <  CheckParameter(RNEMD_targetFlux, isNonNegative());
210 >  //CheckParameter(RNEMD_targetFlux, isNonNegative());
211    CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
212    CheckParameter(Alpha, isPositive());
213  

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