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 1024 by tim, Wed Aug 30 18:42:29 2006 UTC vs.
Revision 1147 by chuckv, Wed Jul 4 04:47:53 2007 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(FinalConfig, "finalConfig");
61    DefineOptionalParameter(SampleTime, "sampleTime");
62    DefineOptionalParameter(ResetTime, "resetTime");
63    DefineOptionalParameter(StatusTime, "statusTime");
64    DefineOptionalParameter(CutoffRadius, "cutoffRadius");
65    DefineOptionalParameter(SwitchingRadius, "switchingRadius");
67 –  DefineOptionalParameter(Dielectric, "dielectric");
66    DefineOptionalParameter(TempSet, "tempSet");
67    DefineOptionalParameter(ThermalTime, "thermalTime");
68 <  DefineOptionalParameter(TargetPressure, "targetPressure");
68 >  DefineOptionalParameter(TargetPressure, "targetPressure");  
69    DefineOptionalParameter(TauThermostat, "tauThermostat");
70    DefineOptionalParameter(TauBarostat, "tauBarostat");
71    DefineOptionalParameter(ZconsTime, "zconsTime");
# Line 89 | Line 87 | Globals::Globals() {
87    DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK");
88    DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant");
89    DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName");
90 +  DefineOptionalParameter(DampingAlpha, "dampingAlpha");
91    DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst");
92    DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst");
93    DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst");
94    DefineOptionalParameter(SurfaceTension, "surfaceTension");
95    DefineOptionalParameter(PrintPressureTensor, "printPressureTensor");
97 –  DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
98 –  DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
96    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
97    DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
98    DefineOptionalParameter(HydroPropFile, "HydroPropFile");
# Line 103 | Line 100 | Globals::Globals() {
100    DefineOptionalParameter(BeadSize, "beadSize");
101    DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius");
102    DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius");
103 +  DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors");
104    
105 +  
106    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
107 +  DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true);
108    DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false);
109    DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false);
110    DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6);  
# Line 113 | Line 113 | Globals::Globals() {
113    DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
114    DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
115    DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
116 <  DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2);
116 >  DefineOptionalParameterWithDefaultValue(ElectrostaticSummationMethod, "electrostaticSummationMethod", "SHIFTED_FORCE");
117 >  DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, "electrostaticScreeningMethod", "DAMPED");
118 >  DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5);
119    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
120    DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
121    DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0);
# Line 121 | Line 123 | Globals::Globals() {
123    DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
124    DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false);
125  
126 <
127 <    deprecatedKeywords_.insert("nComponents");
128 <    deprecatedKeywords_.insert("nZconstraints");
127 <    deprecatedKeywords_.insert("initialConfig");
126 >  deprecatedKeywords_.insert("nComponents");
127 >  deprecatedKeywords_.insert("nZconstraints");
128 >  deprecatedKeywords_.insert("initialConfig");
129      
130   }
131  
# Line 138 | Line 139 | void Globals::validate() {
139  
140    CheckParameter(ForceField, isNotEmpty());
141    CheckParameter(TargetTemp, isPositive());
142 <  CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT")  || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT"));
142 >  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"));
143    CheckParameter(Dt, isPositive());
144    CheckParameter(RunTime, isPositive());
144 –  //CheckParameter(InitialConfig, isNotEmpty());
145    CheckParameter(FinalConfig, isNotEmpty());
146    CheckParameter(SampleTime, isNonNegative());
147    CheckParameter(ResetTime, isNonNegative());
# Line 150 | Line 150 | void Globals::validate() {
150    CheckParameter(SwitchingRadius, isNonNegative());
151    CheckParameter(Dielectric, isPositive());
152    CheckParameter(ThermalTime,  isNonNegative());
153 –  //  CheckParameter(TargetPressure,  isPositive());
153    CheckParameter(TauThermostat, isPositive());
154    CheckParameter(TauBarostat, isPositive());
155    CheckParameter(ZconsTime, isPositive());
# Line 173 | Line 172 | void Globals::validate() {
172    CheckParameter(ThermIntDistSpringConst, isPositive());
173    CheckParameter(ThermIntThetaSpringConst, isPositive());
174    CheckParameter(ThermIntOmegaSpringConst, isPositive());
176 –  //  CheckParameter(SurfaceTension, isNonNegative());
175    CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
176    CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
177    CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));
# Line 189 | Line 187 | void Globals::validate() {
187    CheckParameter(BeadSize, isPositive());
188    CheckParameter(FrozenBufferRadius, isPositive());
189    CheckParameter(LangevinBufferRadius, isPositive());
190 +  CheckParameter(NeighborListNeighbors, isPositive());
191 +
192    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
193      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {
194          std::ostringstream oss;

Diff Legend

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