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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
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* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
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* Created by J. Daniel Gezelter on 09/26/06. |
| 341 |
|
|
| 342 |
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for (int l = 0; l <= lMax_; l++) { |
| 343 |
|
if (q[l] >= MinQ_ && q[l] < MaxQ_) { |
| 344 |
< |
int qbin = (q[l] - MinQ_) / deltaQ_; |
| 344 |
> |
int qbin = int((q[l] - MinQ_) / deltaQ_); |
| 345 |
|
Q_histogram_[std::make_pair(qbin,l)] += 1; |
| 346 |
|
Qcount_[l]++; |
| 347 |
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} else { |
| 355 |
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|
| 356 |
|
for (int l = 0; l <= lMax_; l++) { |
| 357 |
|
if (real(what[l]) >= MinW_ && real(what[l]) < MaxW_) { |
| 358 |
< |
int wbin = (real(what[l]) - MinW_) / deltaW_; |
| 358 |
> |
int wbin = int((real(what[l]) - MinW_) / deltaW_); |
| 359 |
|
W_histogram_[std::make_pair(wbin,l)] += 1; |
| 360 |
|
Wcount_[l]++; |
| 361 |
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} else { |