57 |
|
RigidBody* rb; |
58 |
|
|
59 |
|
|
60 |
< |
for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
60 |
> |
for (mol = info_->beginMolecule(mi); mol != NULL; |
61 |
> |
mol = info_->nextMolecule(mi)) { |
62 |
|
|
63 |
< |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
63 |
> |
for(atom = mol->beginAtom(ai); atom != NULL; |
64 |
> |
atom = mol->nextAtom(ai)) { |
65 |
|
stuntdoubles_[atom->getGlobalIndex()] = atom; |
66 |
|
} |
67 |
|
|
68 |
< |
for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
68 |
> |
for (rb = mol->beginRigidBody(rbIter); rb != NULL; |
69 |
> |
rb = mol->nextRigidBody(rbIter)) { |
70 |
|
stuntdoubles_[rb->getGlobalIndex()] = rb; |
71 |
|
} |
72 |
< |
|
70 |
< |
} |
71 |
< |
|
72 |
> |
} |
73 |
|
} |
74 |
|
|
75 |
|
OpenMDBitSet DistanceFinder::find(const OpenMDBitSet& bs, RealType distance) { |
86 |
|
} |
87 |
|
} |
88 |
|
|
89 |
+ |
// This will fail in parallel because i might not be on this processor. |
90 |
+ |
|
91 |
|
for (int i = bs.firstOnBit(); i != -1; i = bs.nextOnBit(i)) { |
92 |
|
center = stuntdoubles_[i]; |
93 |
|
centerPos = center->getPos(); |