98 |
|
DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod"); |
99 |
|
DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
100 |
|
DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); |
101 |
+ |
DefineOptionalParameter(HydroPropFile, "HydroPropFile"); |
102 |
|
DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); |
103 |
|
DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false); |
104 |
|
DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false); |
130 |
|
|
131 |
|
CheckParameter(ForceField, isNotEmpty()); |
132 |
|
CheckParameter(TargetTemp, isPositive()); |
133 |
< |
CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT") ); |
133 |
> |
CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT") || isEqualIgnoreCase("LANGEVINDYNAMICS") ); |
134 |
|
CheckParameter(Dt, isPositive()); |
135 |
|
CheckParameter(RunTime, isPositive()); |
136 |
|
CheckParameter(InitialConfig, isNotEmpty()); |