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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 1519 by gezelter, Tue Oct 26 14:27:28 2010 UTC vs.
Revision 1610 by gezelter, Fri Aug 12 14:37:25 2011 UTC

# Line 119 | Line 119 | Globals::Globals() {
119    DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5);
120    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
121    DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
122 +  DefineOptionalParameterWithDefaultValue(OutputParticlePotential, "outputParticlePotential", 0);
123    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
124    DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY");    
125    DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
# Line 131 | Line 132 | Globals::Globals() {
132    DefineOptionalParameterWithDefaultValue(RNEMD_exchangeType, "RNEMD_exchangeType", "KineticScale");
133    DefineOptionalParameterWithDefaultValue(RNEMD_targetFlux, "RNEMD_targetFlux", 0.0);
134    DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
135 +  DefineOptionalParameterWithDefaultValue(RNEMD_binShift, "RNEMD_binShift", false);
136 +  DefineOptionalParameterWithDefaultValue(RNEMD_outputDimensionalTemperature, "RNEMD_outputDimensionalTemperature", false);
137    DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false);
138    DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
139    DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false);
# Line 159 | Line 162 | void Globals::validate() {
162  
163    CheckParameter(ForceField, isNotEmpty());
164    CheckParameter(TargetTemp, isPositive());
165 <  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("SMIPD"));
165 >  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("LANGEVINHULL") || isEqualIgnoreCase("LHULL") || isEqualIgnoreCase("SMIPD"));
166    CheckParameter(Dt, isPositive());
167    CheckParameter(RunTime, isPositive());
168    CheckParameter(FinalConfig, isNotEmpty());
# Line 205 | Line 208 | void Globals::validate() {
208    CheckParameter(RNEMD_exchangeTime, isPositive());
209    CheckParameter(RNEMD_nBins, isPositive() && isEven());
210    CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale"));
211 <  CheckParameter(RNEMD_targetFlux, isNonNegative());
211 >  //CheckParameter(RNEMD_targetFlux, isNonNegative());
212    CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape"));
213    CheckParameter(Alpha, isPositive());
214  

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