| 166 |
|
} |
| 167 |
|
|
| 168 |
|
void LJ::initialize() { |
| 169 |
< |
ForceField::AtomTypeContainer atomTypes = forceField_->getAtomTypes(); |
| 169 |
> |
ForceField::AtomTypeContainer* atomTypes = forceField_->getAtomTypes(); |
| 170 |
|
ForceField::AtomTypeContainer::MapTypeIterator i; |
| 171 |
|
AtomType* at; |
| 172 |
|
|
| 173 |
< |
for (at = atomTypes.beginType(i); at != NULL; |
| 174 |
< |
at = atomTypes.nextType(i)) { |
| 173 |
> |
for (at = atomTypes->beginType(i); at != NULL; |
| 174 |
> |
at = atomTypes->nextType(i)) { |
| 175 |
|
|
| 176 |
|
if (at->isLennardJones()) |
| 177 |
|
addType(at); |
| 178 |
|
} |
| 179 |
|
|
| 180 |
< |
ForceField::NonBondedInteractionTypeContainer nbiTypes = forceField_->getNonBondedInteractionTypes(); |
| 180 |
> |
ForceField::NonBondedInteractionTypeContainer* nbiTypes = forceField_->getNonBondedInteractionTypes(); |
| 181 |
|
ForceField::NonBondedInteractionTypeContainer::MapTypeIterator j; |
| 182 |
|
NonBondedInteractionType* nbt; |
| 183 |
|
|
| 184 |
< |
for (nbt = nbiTypes.beginType(j); nbt != NULL; |
| 185 |
< |
nbt = nbiTypes.nextType(j)) { |
| 184 |
> |
for (nbt = nbiTypes->beginType(j); nbt != NULL; |
| 185 |
> |
nbt = nbiTypes->nextType(j)) { |
| 186 |
|
|
| 187 |
|
if (nbt->isLennardJones()) { |
| 188 |
|
|
| 336 |
|
|
| 337 |
|
return; |
| 338 |
|
|
| 339 |
– |
|
| 340 |
– |
|
| 339 |
|
} |
| 340 |
|
|
| 341 |
|
void LJ::do_lj_pair(int *atid1, int *atid2, RealType *d, RealType *rij, |
