| 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 |
|
/** |
| 294 |
|
|
| 295 |
|
void releaseRigidBodyIndex(std::vector<int> indices) { |
| 296 |
|
rigidBodyIndexContainer_.insert(indices); |
| 297 |
+ |
} |
| 298 |
+ |
|
| 299 |
+ |
int getNextCutoffGroupIndex() { |
| 300 |
+ |
return cutoffGroupIndexContainer_.pop(); |
| 301 |
+ |
} |
| 302 |
+ |
|
| 303 |
+ |
std::vector<int> getCutoffGroupIndicesBefore(int index) { |
| 304 |
+ |
return cutoffGroupIndexContainer_.getIndicesBefore(index); |
| 305 |
+ |
} |
| 306 |
+ |
|
| 307 |
+ |
void releaseCutoffGroupIndex(int index) { |
| 308 |
+ |
cutoffGroupIndexContainer_.insert(index); |
| 309 |
|
} |
| 310 |
+ |
|
| 311 |
+ |
void releaseCutoffGroupIndex(int beginIndex, int endIndex) { |
| 312 |
+ |
cutoffGroupIndexContainer_.insert(beginIndex, endIndex); |
| 313 |
+ |
} |
| 314 |
+ |
|
| 315 |
+ |
void releaseCutoffGroupIndex(std::vector<int> indices) { |
| 316 |
+ |
cutoffGroupIndexContainer_.insert(indices); |
| 317 |
+ |
} |
| 318 |
|
|
| 319 |
|
private: |
| 320 |
|
|
| 321 |
|
IndexListContainer atomIndexContainer_; |
| 322 |
|
IndexListContainer rigidBodyIndexContainer_; |
| 323 |
+ |
IndexListContainer cutoffGroupIndexContainer_; |
| 324 |
|
}; |
| 325 |
|
|
| 326 |
|
} //end namespace OpenMD |