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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 1291 by gezelter, Thu Sep 11 19:40:59 2008 UTC vs.
Revision 1331 by gezelter, Thu Apr 2 16:04:52 2009 UTC

# Line 103 | Line 103 | Globals::Globals() {
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    
115    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
116    DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true);
# Line 125 | Line 132 | Globals::Globals() {
132    DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
133    DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false);
134  
135 +  DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false);
136 +  DefineOptionalParameterWithDefaultValue(RNEMD_swapTime, "RNEMD_swapTime", 100.0);
137 +  DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 15);
138 +  DefineOptionalParameterWithDefaultValue(RNEMD_swapType, "RNEMD_swapType", "Kinetic");
139 +  DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
140 +  
141 +
142    deprecatedKeywords_.insert("nComponents");
143    deprecatedKeywords_.insert("nZconstraints");
144    deprecatedKeywords_.insert("initialConfig");
# Line 141 | Line 155 | void Globals::validate() {
155  
156    CheckParameter(ForceField, isNotEmpty());
157    CheckParameter(TargetTemp, isPositive());
158 <  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"));
158 >  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"));
159    CheckParameter(Dt, isPositive());
160    CheckParameter(RunTime, isPositive());
161    CheckParameter(FinalConfig, isNotEmpty());
# Line 190 | Line 204 | void Globals::validate() {
204    CheckParameter(FrozenBufferRadius, isPositive());
205    CheckParameter(LangevinBufferRadius, isPositive());
206    CheckParameter(NeighborListNeighbors, isPositive());
207 +  CheckParameter(RNEMD_swapTime, isPositive());
208 +  CheckParameter(RNEMD_nBins, isPositive());
209 +  CheckParameter(RNEMD_swapType, isEqualIgnoreCase("Kinetic") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz"));
210  
211    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
212      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {

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