| 84 |
|
Q_histogram_.clear(); |
| 85 |
|
} |
| 86 |
|
|
| 87 |
< |
void TetrahedralityParam::initalizeHistogram() { |
| 87 |
> |
void TetrahedralityParam::initializeHistogram() { |
| 88 |
|
std::fill(Q_histogram_.begin(), Q_histogram_.end(), 0); |
| 89 |
|
} |
| 90 |
|
|
| 174 |
|
// Sort the vector using predicate and std::sort |
| 175 |
|
std::sort(myNeighbors.begin(), myNeighbors.end()); |
| 176 |
|
|
| 177 |
< |
std::cerr << myNeighbors.size() << " neighbors within " << rCut_ << " A" << " \n"; |
| 177 |
> |
//std::cerr << myNeighbors.size() << " neighbors within " << rCut_ << " A" << " \n"; |
| 178 |
|
|
| 179 |
|
// Use only the 4 closest neighbors to do the rest of the work: |
| 180 |
|
|
| 182 |
|
int nang = int (0.5 * (nbors * (nbors - 1))); |
| 183 |
|
|
| 184 |
|
rk = sd->getPos(); |
| 185 |
< |
std::cerr<<nbors<<endl; |
| 185 |
> |
//std::cerr<<nbors<<endl; |
| 186 |
|
for (int i = 0; i < nbors-1; i++) { |
| 187 |
|
|
| 188 |
|
sdi = myNeighbors[i].second; |
