| 60 |
|
} |
| 61 |
|
|
| 62 |
|
void InteractionManager::initialize() { |
| 63 |
< |
|
| 63 |
> |
|
| 64 |
> |
if (initialized_) return; |
| 65 |
> |
|
| 66 |
|
ForceField* forceField_ = info_->getForceField(); |
| 67 |
|
|
| 68 |
|
lj_->setForceField(forceField_); |
| 87 |
|
atype1 = atomTypes->nextType(i1)) { |
| 88 |
|
|
| 89 |
|
// add it to the map: |
| 88 |
– |
AtomTypeProperties atp = atype1->getATP(); |
| 90 |
|
|
| 91 |
|
pair<map<int,AtomType*>::iterator,bool> ret; |
| 92 |
< |
ret = typeMap_.insert( pair<int, AtomType*>(atp.ident, atype1) ); |
| 92 |
> |
ret = typeMap_.insert( pair<int, AtomType*>(atype1->getIdent(), atype1) ); |
| 93 |
|
if (ret.second == false) { |
| 94 |
|
sprintf( painCave.errMsg, |
| 95 |
|
"InteractionManager already had a previous entry with ident %d\n", |
| 96 |
< |
atp.ident); |
| 96 |
> |
atype1->getIdent()); |
| 97 |
|
painCave.severity = OPENMD_INFO; |
| 98 |
|
painCave.isFatal = 0; |
| 99 |
|
simError(); |
| 304 |
|
eam_->setCutoffRadius(rcut); |
| 305 |
|
} |
| 306 |
|
|
| 306 |
– |
void InteractionManager::setSwitchingRadius(RealType rswitch) { |
| 307 |
– |
electrostatic_->setSwitchingRadius(rswitch); |
| 308 |
– |
} |
| 309 |
– |
|
| 307 |
|
void InteractionManager::doPrePair(InteractionData idat){ |
| 308 |
|
|
| 309 |
|
if (!initialized_) initialize(); |
| 377 |
|
|
| 378 |
|
RealType InteractionManager::getSuggestedCutoffRadius(int *atid) { |
| 379 |
|
if (!initialized_) initialize(); |
| 380 |
< |
|
| 380 |
> |
|
| 381 |
|
AtomType* atype = typeMap_[*atid]; |
| 382 |
|
|
| 383 |
|
pair<AtomType*, AtomType*> key = make_pair(atype, atype); |
