| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include "selection/DistanceFinder.hpp" |
| 78 |
|
OpenMDBitSet bsResult(nStuntDoubles_); |
| 79 |
|
assert(bsResult.size() == bs.size()); |
| 80 |
|
|
| 81 |
< |
for (int j = 0; j < stuntdoubles_.size(); ++j) { |
| 81 |
> |
for (unsigned int j = 0; j < stuntdoubles_.size(); ++j) { |
| 82 |
|
if (stuntdoubles_[j]->isRigidBody()) { |
| 83 |
|
RigidBody* rb = static_cast<RigidBody*>(stuntdoubles_[j]); |
| 84 |
|
rb->updateAtoms(); |
| 88 |
|
for (int i = bs.firstOnBit(); i != -1; i = bs.nextOnBit(i)) { |
| 89 |
|
center = stuntdoubles_[i]; |
| 90 |
|
centerPos = center->getPos(); |
| 91 |
< |
for (int j = 0; j < stuntdoubles_.size(); ++j) { |
| 91 |
> |
for (unsigned int j = 0; j < stuntdoubles_.size(); ++j) { |
| 92 |
|
Vector3d r =centerPos - stuntdoubles_[j]->getPos(); |
| 93 |
|
currSnapshot->wrapVector(r); |
| 94 |
|
if (r.length() <= distance) { |