| 133 |
|
|
| 134 |
|
CheckParameter(ForceField, isNotEmpty()); |
| 135 |
|
CheckParameter(TargetTemp, isPositive()); |
| 136 |
< |
CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT") || isEqualIgnoreCase("LANGEVINDYNAMICS") ); |
| 136 |
> |
CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT") || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("NPRT")); |
| 137 |
|
CheckParameter(Dt, isPositive()); |
| 138 |
|
CheckParameter(RunTime, isPositive()); |
| 139 |
|
CheckParameter(InitialConfig, isNotEmpty()); |
| 168 |
|
CheckParameter(ThermIntDistSpringConst, isPositive()); |
| 169 |
|
CheckParameter(ThermIntThetaSpringConst, isPositive()); |
| 170 |
|
CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
| 171 |
< |
CheckParameter(SurfaceTension, isPositive()); |
| 171 |
> |
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")); |