| 187 |
|
MemoryUtils::deletePointers(components_); |
| 188 |
|
MemoryUtils::deletePointers(zconstraints_); |
| 189 |
|
MemoryUtils::deletePointers(restraints_); |
| 190 |
+ |
delete flucQpars_; |
| 191 |
+ |
delete rnemdPars_; |
| 192 |
+ |
delete minimizerPars_; |
| 193 |
|
} |
| 194 |
|
|
| 195 |
|
void Globals::validate() { |
| 232 |
|
isEqualIgnoreCase("SWITCHED") || |
| 233 |
|
isEqualIgnoreCase("SHIFTED_POTENTIAL") || |
| 234 |
|
isEqualIgnoreCase("SHIFTED_FORCE") || |
| 235 |
< |
isEqualIgnoreCase("TAYLOR_SHIFTED")); |
| 235 |
> |
isEqualIgnoreCase("TAYLOR_SHIFTED") || |
| 236 |
> |
isEqualIgnoreCase("EWALD_FULL")); |
| 237 |
|
CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || |
| 238 |
|
isEqualIgnoreCase("MAX") || |
| 239 |
|
isEqualIgnoreCase("TRADITIONAL")); |