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

Comparing trunk/src/io/Globals.cpp (file contents):
Revision 1050 by chrisfen, Fri Sep 22 22:19:59 2006 UTC vs.
Revision 1078 by gezelter, Wed Oct 18 21:58:48 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(FinalConfig, "finalConfig");
61    DefineOptionalParameter(SampleTime, "sampleTime");
62    DefineOptionalParameter(ResetTime, "resetTime");
# Line 88 | 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");
96 –  DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod");
97 –  DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod");
96    DefineOptionalParameter(CutoffPolicy, "cutoffPolicy");
97    DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType");
98    DefineOptionalParameter(HydroPropFile, "HydroPropFile");
# Line 112 | Line 110 | Globals::Globals() {
110    DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0);
111    DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5);
112    DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5);
113 <  DefineOptionalParameter(DampingAlpha, "dampingAlpha");
113 >  DefineOptionalParameterWithDefaultValue(ElectrostaticSummationMethod, "electrostaticSummationMethod", "SHIFTED_FORCE");
114 >  DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, "electrostaticScreeningMethod", "DAMPED");
115    DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5);
116    DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0);
117    DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0);
# Line 121 | Line 120 | Globals::Globals() {
120    DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
121    DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false);
122  
123 <
124 <    deprecatedKeywords_.insert("nComponents");
125 <    deprecatedKeywords_.insert("nZconstraints");
127 <    deprecatedKeywords_.insert("initialConfig");
123 >  deprecatedKeywords_.insert("nComponents");
124 >  deprecatedKeywords_.insert("nZconstraints");
125 >  deprecatedKeywords_.insert("initialConfig");
126      
127   }
128  
# Line 141 | Line 139 | void Globals::validate() {
139    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"));
140    CheckParameter(Dt, isPositive());
141    CheckParameter(RunTime, isPositive());
144 –  //CheckParameter(InitialConfig, isNotEmpty());
142    CheckParameter(FinalConfig, isNotEmpty());
143    CheckParameter(SampleTime, isNonNegative());
144    CheckParameter(ResetTime, isNonNegative());
# Line 150 | Line 147 | void Globals::validate() {
147    CheckParameter(SwitchingRadius, isNonNegative());
148    CheckParameter(Dielectric, isPositive());
149    CheckParameter(ThermalTime,  isNonNegative());
153 –  //  CheckParameter(TargetPressure,  isPositive());
150    CheckParameter(TauThermostat, isPositive());
151    CheckParameter(TauBarostat, isPositive());
152    CheckParameter(ZconsTime, isPositive());
# Line 173 | Line 169 | void Globals::validate() {
169    CheckParameter(ThermIntDistSpringConst, isPositive());
170    CheckParameter(ThermIntThetaSpringConst, isPositive());
171    CheckParameter(ThermIntOmegaSpringConst, isPositive());
176 –  //  CheckParameter(SurfaceTension, isNonNegative());
172    CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD"));
173    CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED"));
174    CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL"));

Diff Legend

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