| 53 |
|
|
| 54 |
|
SimInfo::MoleculeIterator mi; |
| 55 |
|
Molecule* mol; |
| 56 |
< |
StuntDouble* integrableObject; |
| 56 |
> |
StuntDouble* sd; |
| 57 |
|
Molecule::IntegrableObjectIterator ioi; |
| 58 |
|
Molecule::AtomIterator ai; |
| 59 |
|
Atom* atom; |
| 64 |
|
mol = info_->nextMolecule(mi)) { |
| 65 |
|
|
| 66 |
|
// Hull is constructed from all known integrable objects. |
| 67 |
< |
for (integrableObject = mol->beginIntegrableObject(ioi); |
| 68 |
< |
integrableObject != NULL; |
| 69 |
< |
integrableObject = mol->nextIntegrableObject(ioi)) { |
| 70 |
< |
localSites_.push_back(integrableObject); |
| 67 |
> |
for (sd = mol->beginIntegrableObject(ioi); |
| 68 |
> |
sd != NULL; |
| 69 |
> |
sd = mol->nextIntegrableObject(ioi)) { |
| 70 |
> |
localSites_.push_back(sd); |
| 71 |
|
} |
| 72 |
|
|
| 73 |
|
// selection can include atoms (which may be a subset of the IOs) |
| 89 |
|
} |
| 90 |
|
|
| 91 |
|
OpenMDBitSet HullFinder::findHull() { |
| 92 |
– |
StuntDouble* sd; |
| 92 |
|
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 93 |
|
OpenMDBitSet bsResult(nStuntDoubles_); |
| 94 |
|
#ifdef HAVE_QHULL |
| 108 |
|
std::vector<Triangle>::iterator face; |
| 109 |
|
std::vector<StuntDouble*>::iterator vertex; |
| 110 |
|
|
| 111 |
+ |
// This will work in parallel because the triangles returned by the mesh |
| 112 |
+ |
// have a NULL stuntDouble if this processor doesn't own the |
| 113 |
+ |
|
| 114 |
|
for (face = sMesh.begin(); face != sMesh.end(); ++face) { |
| 115 |
|
Triangle thisTriangle = *face; |
| 116 |
|
std::vector<StuntDouble*> vertexSDs = thisTriangle.getVertices(); |
