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("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()); |