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")); |