35 |
|
* |
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). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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 |
|
/** |
80 |
|
std::cerr << "" << std::endl; |
81 |
|
} |
82 |
|
|
82 |
– |
IndexListContainerIterator i = indexContainer_.begin(); |
83 |
|
int result; |
84 |
|
|
85 |
|
result = indexContainer_.front().first; |
128 |
|
std::unique(indices.begin(), indices.end()); |
129 |
|
|
130 |
|
std::vector<int>::iterator i; |
131 |
– |
IndexListContainerIterator insertPos; |
131 |
|
int beginIndex; |
132 |
|
|
133 |
|
beginIndex = indices[0]; |
138 |
|
beginIndex = *i; |
139 |
|
} |
140 |
|
} |
142 |
– |
|
143 |
– |
|
141 |
|
} |
142 |
|
|
143 |
|
std::vector<int> getIndicesBefore(int index) { |
193 |
|
if (endIndex > maxIndex_) { |
194 |
|
std::cerr << "" << std::endl; |
195 |
|
} |
196 |
< |
|
200 |
< |
|
201 |
< |
IndexListContainerIterator j; |
202 |
< |
|
196 |
> |
|
197 |
|
IndexListContainerIterator i = indexContainer_.begin(); |
198 |
|
for (; i != indexContainer_.end(); ++i) { |
199 |
|
if ((*i).first > endIndex) { |
288 |
|
void releaseRigidBodyIndex(std::vector<int> indices) { |
289 |
|
rigidBodyIndexContainer_.insert(indices); |
290 |
|
} |
291 |
+ |
|
292 |
+ |
int getNextCutoffGroupIndex() { |
293 |
+ |
return cutoffGroupIndexContainer_.pop(); |
294 |
+ |
} |
295 |
+ |
|
296 |
+ |
std::vector<int> getCutoffGroupIndicesBefore(int index) { |
297 |
+ |
return cutoffGroupIndexContainer_.getIndicesBefore(index); |
298 |
+ |
} |
299 |
+ |
|
300 |
+ |
void releaseCutoffGroupIndex(int index) { |
301 |
+ |
cutoffGroupIndexContainer_.insert(index); |
302 |
+ |
} |
303 |
+ |
|
304 |
+ |
void releaseCutoffGroupIndex(int beginIndex, int endIndex) { |
305 |
+ |
cutoffGroupIndexContainer_.insert(beginIndex, endIndex); |
306 |
+ |
} |
307 |
+ |
|
308 |
+ |
void releaseCutoffGroupIndex(std::vector<int> indices) { |
309 |
+ |
cutoffGroupIndexContainer_.insert(indices); |
310 |
+ |
} |
311 |
|
|
312 |
|
private: |
313 |
|
|
314 |
|
IndexListContainer atomIndexContainer_; |
315 |
|
IndexListContainer rigidBodyIndexContainer_; |
316 |
+ |
IndexListContainer cutoffGroupIndexContainer_; |
317 |
|
}; |
318 |
|
|
319 |
|
} //end namespace OpenMD |