ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/io/Globals.cpp
(Generate patch)

Comparing trunk/src/io/Globals.cpp (file contents):
Revision 998 by chrisfen, Mon Jul 3 13:18:43 2006 UTC vs.
Revision 1050 by chrisfen, Fri Sep 22 22:19:59 2006 UTC

# Line 57 | Line 57 | Globals::Globals() {
57    DefineOptionalParameter(Ensemble, "ensemble");
58    DefineOptionalParameter(Dt, "dt");
59    DefineOptionalParameter(RunTime, "runTime");
60 <  DefineOptionalParameter(InitialConfig, "initialConfig");
60 >  //DefineOptionalParameter(InitialConfig, "initialConfig");
61    DefineOptionalParameter(FinalConfig, "finalConfig");
62    DefineOptionalParameter(SampleTime, "sampleTime");
63    DefineOptionalParameter(ResetTime, "resetTime");
64    DefineOptionalParameter(StatusTime, "statusTime");
65    DefineOptionalParameter(CutoffRadius, "cutoffRadius");
66    DefineOptionalParameter(SwitchingRadius, "switchingRadius");
67 –  DefineOptionalParameter(Dielectric, "dielectric");
67    DefineOptionalParameter(TempSet, "tempSet");
68    DefineOptionalParameter(ThermalTime, "thermalTime");
69    DefineOptionalParameter(TargetPressure, "targetPressure");
# Line 113 | Line 112 | Globals::Globals() {
112    DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
113    DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
114    DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
115 <  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2);
115 >  DefineOptionalParameter(DampingAlpha, "dampingAlpha");
116 >  DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5);
117    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
118    DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
119    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
# Line 124 | Line 124 | Globals::Globals() {
124  
125      deprecatedKeywords_.insert("nComponents");
126      deprecatedKeywords_.insert("nZconstraints");
127 +    deprecatedKeywords_.insert("initialConfig");
128      
129   }
130  
# Line 137 | Line 138 | void Globals::validate() {
138  
139    CheckParameter(ForceField, isNotEmpty());
140    CheckParameter(TargetTemp, isPositive());
141 <  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT"));
141 >  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"));
142    CheckParameter(Dt, isPositive());
143    CheckParameter(RunTime, isPositive());
144 <  CheckParameter(InitialConfig, isNotEmpty());
144 >  //CheckParameter(InitialConfig, isNotEmpty());
145    CheckParameter(FinalConfig, isNotEmpty());
146    CheckParameter(SampleTime, isNonNegative());
147    CheckParameter(ResetTime, isNonNegative());
# Line 149 | Line 150 | void Globals::validate() {
150    CheckParameter(SwitchingRadius, isNonNegative());
151    CheckParameter(Dielectric, isPositive());
152    CheckParameter(ThermalTime,  isNonNegative());
153 <  CheckParameter(TargetPressure,  isPositive());
153 >  //  CheckParameter(TargetPressure,  isPositive());
154    CheckParameter(TauThermostat, isPositive());
155    CheckParameter(TauBarostat, isPositive());
156    CheckParameter(ZconsTime, isPositive());
# Line 172 | Line 173 | void Globals::validate() {
173    CheckParameter(ThermIntDistSpringConst, isPositive());
174    CheckParameter(ThermIntThetaSpringConst, isPositive());
175    CheckParameter(ThermIntOmegaSpringConst, isPositive());
176 <  CheckParameter(SurfaceTension, isNonNegative());
176 >  //  CheckParameter(SurfaceTension, isNonNegative());
177    CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
178    CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
179    CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines