| 74 |
|
DefineOptionalParameter(Seed, "seed"); |
| 75 |
|
DefineOptionalParameter(Minimizer, "minimizer"); |
| 76 |
|
DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter"); |
| 77 |
< |
DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq"); |
| 77 |
> |
DefineOptionalParameter(MinimizerWriteFreq, "minimizerWriteFreq"); |
| 78 |
|
DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize"); |
| 79 |
|
DefineOptionalParameter(MinimizerFTol, "minimizerFTol"); |
| 80 |
|
DefineOptionalParameter(MinimizerGTol, "minimizerGTol"); |
| 159 |
|
|
| 160 |
|
CheckParameter(ForceField, isNotEmpty()); |
| 161 |
|
CheckParameter(TargetTemp, isPositive()); |
| 162 |
< |
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") || isEqualIgnoreCase("SMIPD")); |
| 162 |
> |
CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT") || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("LANGEVINHULL") || isEqualIgnoreCase("LHULL") || isEqualIgnoreCase("SMIPD")); |
| 163 |
|
CheckParameter(Dt, isPositive()); |
| 164 |
|
CheckParameter(RunTime, isPositive()); |
| 165 |
|
CheckParameter(FinalConfig, isNotEmpty()); |
| 177 |
|
CheckParameter(Seed, isPositive()); |
| 178 |
|
CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG")); |
| 179 |
|
CheckParameter(MinimizerMaxIter, isPositive()); |
| 180 |
< |
CheckParameter(MinimizerWriteFrq, isPositive()); |
| 180 |
> |
CheckParameter(MinimizerWriteFreq, isPositive()); |
| 181 |
|
CheckParameter(MinimizerStepSize, isPositive()); |
| 182 |
|
CheckParameter(MinimizerFTol, isPositive()); |
| 183 |
|
CheckParameter(MinimizerGTol, isPositive()); |