| 108 |
|
DefineOptionalParameter(MTM_R, "MTM_R"); |
| 109 |
|
DefineOptionalParameter(Alpha, "alpha"); |
| 110 |
|
|
| 111 |
+ |
/* XXX */ |
| 112 |
+ |
DefineOptionalParameter(NeighborListReorderFreq, "neighborListReorderFreq"); |
| 113 |
+ |
|
| 114 |
|
|
| 115 |
|
DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); |
| 116 |
|
DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true); |
| 211 |
|
CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale")); |
| 212 |
|
CheckParameter(RNEMD_targetFlux, isNonNegative()); |
| 213 |
|
CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape")); |
| 214 |
< |
CheckParameter(Alpha, isPositive()); |
| 214 |
> |
CheckParameter(Alpha, isPositive()); |
| 215 |
|
|
| 216 |
+ |
/* XXX */ |
| 217 |
+ |
CheckParameter(NeighborListReorderFreq, isNonNegative()); |
| 218 |
|
|
| 219 |
|
for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) { |
| 220 |
|
if (!(*i)->findMoleculeStamp(moleculeStamps_)) { |