342 |
|
CheckParameter(ForceField, isNotEmpty()); |
343 |
|
CheckParameter(NComponents,isPositive()); |
344 |
|
CheckParameter(TargetTemp, isPositive()); |
345 |
< |
CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || |
346 |
< |
isEqualIgnoreCase(std::string("NVT")) || |
347 |
< |
isEqualIgnoreCase(std::string("NPTi")) || |
348 |
< |
isEqualIgnoreCase(std::string("NPTf")) || |
349 |
< |
isEqualIgnoreCase(std::string("NPTxyz")) ); |
345 |
> |
CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) ); |
346 |
|
CheckParameter(Dt, isPositive()); |
347 |
|
CheckParameter(RunTime, isPositive()); |
348 |
|
CheckParameter(InitialConfig, isNotEmpty()); |
368 |
|
CheckParameter(ZconsTol, isPositive()); |
369 |
|
//CheckParameter(ZconsForcePolicy,); |
370 |
|
CheckParameter(Seed, isPositive()); |
371 |
< |
CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || |
376 |
< |
isEqualIgnoreCase(std::string("CG"))); |
371 |
> |
CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG"))); |
372 |
|
CheckParameter(MinimizerMaxIter, isPositive()); |
373 |
|
CheckParameter(MinimizerWriteFrq, isPositive()); |
374 |
|
CheckParameter(MinimizerStepSize, isPositive()); |
386 |
|
CheckParameter(ThermIntThetaSpringConst, isPositive()); |
387 |
|
CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
388 |
|
CheckParameter(SurfaceTension, isPositive()); |
389 |
< |
CheckParameter(ElectrostaticSummationMethod, |
390 |
< |
isEqualIgnoreCase(std::string("NONE")) || |
391 |
< |
isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || |
392 |
< |
isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || |
398 |
< |
isEqualIgnoreCase(std::string("REACTION_FIELD"))); |
399 |
< |
CheckParameter(ElectrostaticScreeningMethod, |
400 |
< |
isEqualIgnoreCase(std::string("UNDAMPED")) || |
401 |
< |
isEqualIgnoreCase(std::string("DAMPED"))); |
402 |
< |
CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || |
403 |
< |
isEqualIgnoreCase(std::string("MAX")) || |
404 |
< |
isEqualIgnoreCase(std::string("TRADITIONAL"))); |
405 |
< |
CheckParameter(SwitchingFunctionType, |
406 |
< |
isEqualIgnoreCase(std::string("CUBIC")) || |
407 |
< |
isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL"))); |
389 |
> |
CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD"))); |
390 |
> |
CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED"))); |
391 |
> |
CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); |
392 |
> |
CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL"))); |
393 |
|
//CheckParameter(StatFileFormat,); |
394 |
|
//CheckParameter(MixingRule,); |
395 |
|
CheckParameter(OrthoBoxTolerance, isPositive()); |